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

User:   hao@node065.cluster
Date:   Fri Jun  4 23:24:16 2021
Arch:   x86_64
Pid:    32678
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  40

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for N as LCAO basis

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for C as LCAO basis

Reference energy: -1627016.293425

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 84.54 MiB
  Calculator: 442.64 MiB
    Density: 19.14 MiB
      Arrays: 3.55 MiB
      Localized functions: 14.27 MiB
      Mixer: 1.33 MiB
    Hamiltonian: 3.40 MiB
      Arrays: 2.32 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.08 MiB
    Wavefunctions: 420.10 MiB
      Arrays psit_nG: 337.34 MiB
      Eigensolver: 78.65 MiB
      Projections: 1.70 MiB
      Projectors: 2.41 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798067    2.745109   17.947031    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085400    1.521782   19.903115    ( 0.0000,  0.0000,  0.0000)
  38 C      2.422152    2.093919   18.924972    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179730    0.427533   17.483549    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:26:31  +1.04   +inf  -178.856677    3      1      
iter:   2  23:28:12  -0.32  -1.21  -174.698153    33     1      
iter:   3  23:29:54  -0.81  -1.22  -158.161719    35     1      
iter:   4  23:31:36  -0.71  -1.34  -148.573157    35     1      
iter:   5  23:33:18  -1.59  -1.52  -150.209660    33     1      
iter:   6  23:34:59  -1.25  -1.52  -146.994220    4      1      
iter:   7  23:36:41  -1.29  -1.68  -146.280472    4      1      
iter:   8  23:38:22  -1.66  -1.87  -146.309712    33     1      
iter:   9  23:40:04  -1.83  -1.90  -146.281250    34     1      
iter:  10  23:41:45  -2.57  -2.11  -146.059642    4      1      
iter:  11  23:43:27  -2.61  -2.09  -145.820511    3      1      
iter:  12  23:45:09  -2.04  -2.27  -145.676557    3      1      
iter:  13  23:46:51  -2.87  -2.41  -145.686399    2      1      
iter:  14  23:48:32  -3.07  -2.42  -145.595618    3      1      
iter:  15  23:50:14  -2.68  -2.53  -145.584884    3      1      
iter:  16  23:51:55  -3.35  -2.85  -145.570186    3      1      
iter:  17  23:53:37  -3.89  -2.82  -145.581101    2      1      
iter:  18  23:55:18  -3.18  -2.81  -145.572099    3      1      
iter:  19  23:57:00  -3.63  -2.83  -145.551908    3      1      
iter:  20  23:58:42  -4.17  -2.97  -145.550040    3      1      
iter:  21  00:00:24  -4.33  -2.98  -145.549561    2      1      
iter:  22  00:02:05  -4.65  -3.00  -145.548118    3      1      
iter:  23  00:03:47  -3.94  -3.05  -145.553949    2      1      
iter:  24  00:05:28  -4.55  -3.27  -145.551487    3      1      
iter:  25  00:07:10  -4.71  -3.36  -145.549582    2      1      
iter:  26  00:08:51  -4.26  -3.37  -145.548089    3      1      
iter:  27  00:10:33  -4.32  -3.45  -145.547530    3      1      
iter:  28  00:12:14  -5.11  -3.59  -145.547505    2      1      
iter:  29  00:13:56  -5.13  -3.59  -145.547392    3      1      
iter:  30  00:15:38  -5.24  -3.64  -145.547708    2      1      
iter:  31  00:17:19  -5.36  -3.69  -145.547121    2      1      
iter:  32  00:19:01  -5.68  -3.87  -145.547078    2      1      
iter:  33  00:20:42  -6.31  -3.90  -145.547070    2      1      
iter:  34  00:22:23  -5.61  -3.95  -145.547033    2      1      
iter:  35  00:24:03  -6.49  -4.16  -145.547033    2      1      
iter:  36  00:25:43  -6.97  -4.17  -145.547034    2      1      
iter:  37  00:27:23  -5.98  -4.18  -145.547074    2      1      
iter:  38  00:29:03  -7.07  -4.27  -145.547061    2      1      
iter:  39  00:30:43  -6.69  -4.31  -145.547028    2      1      
iter:  40  00:32:24  -6.37  -4.38  -145.547055    2      1      
iter:  41  00:34:04  -6.20  -4.36  -145.547019    2      1      
iter:  42  00:35:43  -7.41  -4.44  -145.547027    2      1      

Converged after 42 iterations.

Dipole moment: (1.050957, -7.537871, -0.533483) |e|*Ang

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

Kinetic:       -458.169052
Potential:     +337.246807
External:        +0.000000
XC:             -31.238515
Entropy (-ST):   -0.360886
Local:           +6.794176
--------------------------
Free energy:   -145.727470
Extrapolated:  -145.547027

Fermi level: -5.21466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73343    0.22099
  0   207     -5.63249    0.21887
  0   208     -5.52157    0.21236
  0   209     -5.34857    0.17608

  1   206     -5.53701    0.42743
  1   207     -5.31262    0.32312
  1   208     -5.15920    0.16213
  1   209     -4.98454    0.04046



Forces in eV/Ang:
  0 Cu    0.01470    0.00502    0.08783
  1 Cu   -0.00978   -0.03330   -0.16549
  2 Cu    0.00335   -0.00167    0.06403
  3 Cu    0.04931    0.13894    0.09610
  4 Cu   -0.05900    0.08799   -0.01360
  5 Cu    0.04913   -0.06949   -0.11989
  6 Cu    0.00568   -0.00977   -0.00850
  7 Cu   -0.01305    0.01237   -0.04028
  8 Cu    0.05852   -0.08581    0.01273
  9 Cu   -0.12991    0.09556   -0.07744
 10 Cu    0.01981    0.02607   -0.02001
 11 Cu   -0.05772    0.02710    0.08778
 12 Cu    0.07573   -0.00185    0.03501
 13 Cu   -0.00167    0.11416    0.00766
 14 Cu    0.00057   -0.01859   -0.01041
 15 Cu    0.83109   -0.38073   -0.62508
 16 Cu    0.03813    0.05760    0.03953
 17 Cu    0.03740   -0.01215    0.05587
 18 Cu   -0.01040   -0.01501    0.00516
 19 Cu   -0.01234   -0.49319    0.24673
 20 Cu    0.00436    0.00767    0.05526
 21 Cu    0.09938    0.05957   -0.07950
 22 Cu    0.00844    0.01392    0.00644
 23 Cu    0.02485   -0.03781    0.00618
 24 Cu   -0.08899   -0.00902    0.02337
 25 Cu    0.01856   -0.02455   -0.03996
 26 Cu    0.01165   -0.01640    0.00410
 27 Cu    0.01849   -0.00334   -0.00932
 28 Cu    0.02394   -0.00208    0.07503
 29 Cu   -0.04849   -0.00703   -0.01549
 30 Cu    0.00183   -0.01463    0.03417
 31 Cu   -0.02987    0.06492   -0.04123
 32 Cu   -0.05914   -0.05804    0.06894
 33 Cu    0.00088    0.07712   -0.11705
 34 Cu   -0.01517    0.03035   -0.03409
 35 Cu   -0.01496   -0.13228    0.04985
 36 N     0.07209    0.42919    0.03517
 37 O     0.20677    0.10304    0.03983
 38 C     0.27152    0.46830    0.31038
 39 N    -0.17316    0.10345   -0.25076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798306    2.746064   17.946323    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085479    1.521918   19.902747    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421683    2.093104   18.926110    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180369    0.427865   17.482808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:45  -4.51   +inf  -145.547860    3      1      
iter:   2  01:11:26  -5.49  -3.74  -145.547660    2      1      
iter:   3  01:13:08  -4.95  -3.82  -145.547249    3      1      
iter:   4  01:14:50  -6.12  -3.97  -145.547046    2      1      
iter:   5  01:16:31  -5.71  -4.27  -145.546979    2      1      
iter:   6  01:18:13  -6.79  -4.39  -145.547030    2      1      
iter:   7  01:19:54  -6.64  -4.44  -145.547014    2      1      
iter:   8  01:21:36  -5.88  -4.53  -145.547019    2      1      
iter:   9  01:23:18  -6.53  -4.56  -145.547012    2      1      
iter:  10  01:24:59  -6.44  -4.63  -145.546985    2      1      
iter:  11  01:26:40  -6.98  -4.84  -145.546983    2      1      
iter:  12  01:28:19  -6.84  -4.95  -145.546981    2      1      
iter:  13  01:29:57  -7.63  -5.07  -145.546979    2      1      

Converged after 13 iterations.

Dipole moment: (1.047522, -7.535329, -0.526675) |e|*Ang

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

Kinetic:       -457.818334
Potential:     +336.926062
External:        +0.000000
XC:             -31.246053
Entropy (-ST):   -0.360961
Local:           +6.771825
--------------------------
Free energy:   -145.727460
Extrapolated:  -145.546979

Fermi level: -5.20827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72669    0.22098
  0   207     -5.62575    0.21886
  0   208     -5.51538    0.21237
  0   209     -5.34161    0.17587

  1   206     -5.53057    0.42742
  1   207     -5.30631    0.32319
  1   208     -5.15278    0.16210
  1   209     -4.97812    0.04044



Forces in eV/Ang:
  0 Cu    0.01470    0.00502    0.08231
  1 Cu   -0.00967   -0.03320   -0.16457
  2 Cu    0.00291   -0.00218    0.06283
  3 Cu    0.04830    0.13905    0.10136
  4 Cu   -0.05877    0.08781   -0.01922
  5 Cu    0.04901   -0.06932   -0.11882
  6 Cu    0.00601   -0.00931   -0.01090
  7 Cu   -0.01307    0.01207   -0.03503
  8 Cu    0.05837   -0.08553    0.00736
  9 Cu   -0.12967    0.09542   -0.07638
 10 Cu    0.01975    0.02610   -0.02103
 11 Cu   -0.05833    0.02642    0.09170
 12 Cu    0.07558   -0.00171    0.02969
 13 Cu   -0.00144    0.11412    0.00865
 14 Cu    0.00095   -0.01835   -0.01005
 15 Cu    0.84434   -0.38277   -0.62837
 16 Cu    0.03815    0.05752    0.03426
 17 Cu    0.03754   -0.01192    0.05666
 18 Cu   -0.01008   -0.01529    0.00353
 19 Cu   -0.01127   -0.49033    0.25191
 20 Cu    0.00435    0.00762    0.04977
 21 Cu    0.09950    0.05967   -0.07750
 22 Cu    0.00817    0.01418    0.00476
 23 Cu    0.02584   -0.03836    0.01232
 24 Cu   -0.08887   -0.00903    0.01790
 25 Cu    0.01818   -0.02462   -0.03880
 26 Cu    0.01188   -0.01738    0.00185
 27 Cu    0.01767   -0.00242   -0.00357
 28 Cu    0.02371   -0.00218    0.06973
 29 Cu   -0.04862   -0.00713   -0.01408
 30 Cu    0.00135   -0.01436    0.03353
 31 Cu   -0.02852    0.06012   -0.03582
 32 Cu   -0.05909   -0.05797    0.06353
 33 Cu    0.00053    0.07687   -0.11610
 34 Cu   -0.01475    0.03084   -0.03511
 35 Cu   -0.01617   -0.13007    0.05543
 36 N     0.01734    0.32043    0.17307
 37 O     0.16559    0.03205    0.16503
 38 C     0.36240    0.62747    0.04541
 39 N    -0.19528    0.10024   -0.23045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798070    2.746148   17.946751    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085150    1.521396   19.903471    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421920    2.093531   18.924955    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180976    0.428233   17.482123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:58  -4.70   +inf  -145.547794    3      1      
iter:   2  01:38:40  -5.66  -4.01  -145.547752    2      1      
iter:   3  01:40:22  -5.56  -4.09  -145.547504    2      1      
iter:   4  01:42:03  -5.48  -4.21  -145.547271    2      1      
iter:   5  01:43:45  -6.49  -4.44  -145.547285    2      1      
iter:   6  01:45:27  -6.18  -4.42  -145.547234    2      1      
iter:   7  01:47:08  -5.86  -4.49  -145.547280    2      1      
iter:   8  01:48:49  -6.65  -4.43  -145.547272    2      1      
iter:   9  01:50:31  -6.85  -4.50  -145.547238    2      1      
iter:  10  01:52:12  -6.61  -4.68  -145.547229    2      1      
iter:  11  01:53:51  -6.45  -4.91  -145.547235    2      1      
iter:  12  01:55:28  -7.33  -5.01  -145.547236    2      1      
iter:  13  01:57:05  -8.16  -5.01  -145.547235    2      1      

Converged after 13 iterations.

Dipole moment: (1.043978, -7.527115, -0.532050) |e|*Ang

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

Kinetic:       -457.810084
Potential:     +336.920735
External:        +0.000000
XC:             -31.241387
Entropy (-ST):   -0.360920
Local:           +6.763961
--------------------------
Free energy:   -145.727695
Extrapolated:  -145.547235

Fermi level: -5.21430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73275    0.22098
  0   207     -5.63202    0.21886
  0   208     -5.52149    0.21238
  0   209     -5.34816    0.17606

  1   206     -5.53686    0.42746
  1   207     -5.31216    0.32303
  1   208     -5.15876    0.16205
  1   209     -4.98429    0.04049



Forces in eV/Ang:
  0 Cu    0.01464    0.00502    0.08247
  1 Cu   -0.00996   -0.03342   -0.16475
  2 Cu    0.00217   -0.00269    0.06246
  3 Cu    0.05005    0.13917    0.10335
  4 Cu   -0.05882    0.08788   -0.01918
  5 Cu    0.04877   -0.06914   -0.11880
  6 Cu    0.00594   -0.00942   -0.01172
  7 Cu   -0.01323    0.01150   -0.03558
  8 Cu    0.05841   -0.08565    0.00742
  9 Cu   -0.12964    0.09517   -0.07642
 10 Cu    0.01905    0.02567   -0.02171
 11 Cu   -0.06065    0.02561    0.09154
 12 Cu    0.07560   -0.00182    0.02967
 13 Cu   -0.00109    0.11395    0.00857
 14 Cu    0.00082   -0.01844   -0.00969
 15 Cu    0.85255   -0.38740   -0.63481
 16 Cu    0.03805    0.05756    0.03434
 17 Cu    0.03752   -0.01167    0.05645
 18 Cu   -0.01020   -0.01489    0.00388
 19 Cu   -0.01281   -0.48858    0.24584
 20 Cu    0.00441    0.00762    0.04987
 21 Cu    0.09946    0.05973   -0.07733
 22 Cu    0.00854    0.01377    0.00410
 23 Cu    0.02660   -0.03863    0.01092
 24 Cu   -0.08881   -0.00911    0.01789
 25 Cu    0.01814   -0.02460   -0.03841
 26 Cu    0.01243   -0.01741    0.00155
 27 Cu    0.01882   -0.00244   -0.00447
 28 Cu    0.02386   -0.00206    0.06973
 29 Cu   -0.04827   -0.00699   -0.01403
 30 Cu    0.00145   -0.01402    0.03382
 31 Cu   -0.03022    0.06667   -0.03849
 32 Cu   -0.05917   -0.05789    0.06367
 33 Cu    0.00055    0.07699   -0.11609
 34 Cu   -0.01437    0.03143   -0.03532
 35 Cu   -0.01331   -0.13316    0.05379
 36 N     0.05660    0.38040    0.07411
 37 O     0.21981    0.12217    0.00664
 38 C     0.28578    0.49853    0.27732
 39 N    -0.21703    0.09294   -0.21605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797953    2.746302   17.946880    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085213    1.521497   19.903109    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421836    2.093463   18.924897    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181180    0.428513   17.481705    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:01:33  -5.22   +inf  -145.547994    2      1      
iter:   2  02:03:07  -6.36  -4.01  -145.547577    2      1      
iter:   3  02:04:49  -6.51  -4.28  -145.547385    2      1      
iter:   4  02:06:30  -5.89  -4.44  -145.547321    2      1      
iter:   5  02:08:12  -6.28  -4.78  -145.547310    2      1      
iter:   6  02:09:51  -6.83  -4.90  -145.547313    2      1      
iter:   7  02:11:29  -7.57  -5.09  -145.547308    2      1      

Converged after 7 iterations.

Dipole moment: (1.041287, -7.522110, -0.531814) |e|*Ang

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

Kinetic:       -457.787046
Potential:     +336.896374
External:        +0.000000
XC:             -31.251711
Entropy (-ST):   -0.360929
Local:           +6.775539
--------------------------
Free energy:   -145.727773
Extrapolated:  -145.547308

Fermi level: -5.21412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73259    0.22098
  0   207     -5.63181    0.21886
  0   208     -5.52141    0.21239
  0   209     -5.34801    0.17607

  1   206     -5.53671    0.42747
  1   207     -5.31194    0.32301
  1   208     -5.15857    0.16204
  1   209     -4.98413    0.04050



Forces in eV/Ang:
  0 Cu    0.01459    0.00500    0.08140
  1 Cu   -0.00982   -0.03329   -0.16531
  2 Cu    0.00281   -0.00234    0.06327
  3 Cu    0.05106    0.14004    0.10150
  4 Cu   -0.05880    0.08780   -0.02014
  5 Cu    0.04889   -0.06919   -0.11918
  6 Cu    0.00598   -0.00942   -0.01137
  7 Cu   -0.01350    0.01217   -0.03500
  8 Cu    0.05838   -0.08559    0.00651
  9 Cu   -0.12953    0.09529   -0.07679
 10 Cu    0.01941    0.02610   -0.02066
 11 Cu   -0.05917    0.02563    0.09160
 12 Cu    0.07570   -0.00178    0.02871
 13 Cu   -0.00110    0.11404    0.00826
 14 Cu    0.00091   -0.01835   -0.00918
 15 Cu    0.85390   -0.38717   -0.63788
 16 Cu    0.03815    0.05763    0.03338
 17 Cu    0.03753   -0.01172    0.05628
 18 Cu   -0.01000   -0.01494    0.00389
 19 Cu   -0.01229   -0.49046    0.24686
 20 Cu    0.00446    0.00768    0.04904
 21 Cu    0.09947    0.05972   -0.07764
 22 Cu    0.00862    0.01391    0.00429
 23 Cu    0.02631   -0.03830    0.01238
 24 Cu   -0.08886   -0.00908    0.01710
 25 Cu    0.01802   -0.02457   -0.03877
 26 Cu    0.01184   -0.01723    0.00215
 27 Cu    0.01822   -0.00278   -0.00391
 28 Cu    0.02375   -0.00214    0.06889
 29 Cu   -0.04844   -0.00719   -0.01445
 30 Cu    0.00122   -0.01452    0.03409
 31 Cu   -0.03013    0.06469   -0.03710
 32 Cu   -0.05919   -0.05796    0.06284
 33 Cu    0.00045    0.07690   -0.11650
 34 Cu   -0.01479    0.03089   -0.03505
 35 Cu   -0.01500   -0.13210    0.05496
 36 N     0.05355    0.37902    0.08141
 37 O     0.21109    0.10699    0.02396
 38 C     0.28421    0.50094    0.26506
 39 N    -0.21583    0.09793   -0.23370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797619    2.746849   17.947241    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085277    1.521581   19.902231    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421440    2.093131   18.924836    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181772    0.429433   17.480109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:20:32  -4.81   +inf  -145.549360    2      1      
iter:   2  02:22:14  -5.74  -3.65  -145.548017    2      1      
iter:   3  02:23:56  -5.94  -4.00  -145.547551    2      1      
iter:   4  02:25:38  -5.69  -4.23  -145.547478    2      1      
iter:   5  02:27:20  -6.01  -4.39  -145.547425    2      1      
iter:   6  02:29:01  -6.50  -4.49  -145.547440    2      1      
iter:   7  02:30:44  -6.46  -4.74  -145.547444    2      1      
iter:   8  02:32:26  -6.54  -4.88  -145.547449    2      1      
iter:   9  02:34:04  -7.45  -4.86  -145.547443    2      1      

Converged after 9 iterations.

Dipole moment: (1.032327, -7.506846, -0.529743) |e|*Ang

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

Kinetic:       -457.723941
Potential:     +336.853512
External:        +0.000000
XC:             -31.274851
Entropy (-ST):   -0.360947
Local:           +6.778311
--------------------------
Free energy:   -145.727916
Extrapolated:  -145.547443

Fermi level: -5.21190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73053    0.22099
  0   207     -5.62927    0.21885
  0   208     -5.51956    0.21243
  0   209     -5.34573    0.17605

  1   206     -5.53446    0.42746
  1   207     -5.30973    0.32301
  1   208     -5.15640    0.16209
  1   209     -4.98195    0.04052



Forces in eV/Ang:
  0 Cu    0.01446    0.00517    0.08097
  1 Cu   -0.00911   -0.03268   -0.16468
  2 Cu    0.00475   -0.00043    0.06040
  3 Cu    0.04372    0.13720    0.09669
  4 Cu   -0.05887    0.08722   -0.02030
  5 Cu    0.04991   -0.06955   -0.11873
  6 Cu    0.00742   -0.00925   -0.01150
  7 Cu   -0.01451    0.01422   -0.03549
  8 Cu    0.05791   -0.08560    0.00624
  9 Cu   -0.12919    0.09609   -0.07648
 10 Cu    0.02153    0.02707   -0.02298
 11 Cu   -0.05837    0.02333    0.09097
 12 Cu    0.07600   -0.00135    0.02893
 13 Cu   -0.00153    0.11430    0.00931
 14 Cu    0.00117   -0.01749   -0.00861
 15 Cu    0.87048   -0.39039   -0.64642
 16 Cu    0.03835    0.05760    0.03352
 17 Cu    0.03715   -0.01240    0.05711
 18 Cu   -0.00930   -0.01647    0.00380
 19 Cu   -0.00861   -0.48590    0.24527
 20 Cu    0.00509    0.00789    0.04922
 21 Cu    0.09972    0.05982   -0.07755
 22 Cu    0.00771    0.01484    0.00363
 23 Cu    0.02693   -0.03839    0.01203
 24 Cu   -0.08904   -0.00895    0.01683
 25 Cu    0.01779   -0.02495   -0.03939
 26 Cu    0.01017   -0.01765    0.00118
 27 Cu    0.01429   -0.00263   -0.00445
 28 Cu    0.02372   -0.00245    0.06881
 29 Cu   -0.04915   -0.00796   -0.01418
 30 Cu   -0.00071   -0.01636    0.03371
 31 Cu   -0.03489    0.06451   -0.03472
 32 Cu   -0.05940   -0.05802    0.06263
 33 Cu   -0.00021    0.07716   -0.11651
 34 Cu   -0.01665    0.03010   -0.03625
 35 Cu   -0.01670   -0.13597    0.05539
 36 N     0.05516    0.36398    0.07511
 37 O     0.18436    0.06200    0.09935
 38 C     0.31058    0.54599    0.19256
 39 N    -0.23057    0.09263   -0.20563

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797588    2.747006   17.947127    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085167    1.521391   19.902263    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421369    2.093162   18.924654    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181746    0.429687   17.479839    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:44:26  -4.73   +inf  -145.548607    2      1      
iter:   2  02:46:09  -6.05  -4.09  -145.548144    2      1      
iter:   3  02:47:50  -6.27  -4.28  -145.547816    2      1      
iter:   4  02:49:32  -5.16  -4.39  -145.547481    2      1      
iter:   5  02:51:13  -6.05  -4.86  -145.547482    2      1      
iter:   6  02:52:52  -6.86  -4.98  -145.547479    2      1      
iter:   7  02:54:28  -7.21  -5.13  -145.547484    2      1      
iter:   8  02:56:10  -7.69  -5.12  -145.547482    2      1      

Converged after 8 iterations.

Dipole moment: (1.029938, -7.503510, -0.529255) |e|*Ang

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

Kinetic:       -457.682712
Potential:     +336.824835
External:        +0.000000
XC:             -31.273421
Entropy (-ST):   -0.360951
Local:           +6.764292
--------------------------
Free energy:   -145.727958
Extrapolated:  -145.547482

Fermi level: -5.21134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72971    0.22098
  0   207     -5.62903    0.21886
  0   208     -5.51890    0.21242
  0   209     -5.34535    0.17611

  1   206     -5.53402    0.42748
  1   207     -5.30907    0.32292
  1   208     -5.15580    0.16204
  1   209     -4.98145    0.04054



Forces in eV/Ang:
  0 Cu    0.01455    0.00500    0.08109
  1 Cu   -0.00966   -0.03321   -0.16480
  2 Cu    0.00322   -0.00218    0.06268
  3 Cu    0.04383    0.13741    0.09785
  4 Cu   -0.05889    0.08768   -0.02041
  5 Cu    0.04916   -0.06922   -0.11899
  6 Cu    0.00631   -0.00928   -0.01128
  7 Cu   -0.01342    0.01215   -0.03272
  8 Cu    0.05827   -0.08564    0.00610
  9 Cu   -0.12946    0.09552   -0.07664
 10 Cu    0.01963    0.02639   -0.02098
 11 Cu   -0.05951    0.02442    0.09241
 12 Cu    0.07577   -0.00172    0.02849
 13 Cu   -0.00120    0.11403    0.00877
 14 Cu    0.00079   -0.01820   -0.00838
 15 Cu    0.87213   -0.39220   -0.64727
 16 Cu    0.03813    0.05760    0.03320
 17 Cu    0.03743   -0.01185    0.05672
 18 Cu   -0.00975   -0.01528    0.00412
 19 Cu   -0.01189   -0.48571    0.24545
 20 Cu    0.00462    0.00778    0.04881
 21 Cu    0.09957    0.05978   -0.07744
 22 Cu    0.00839    0.01412    0.00445
 23 Cu    0.02674   -0.03838    0.01436
 24 Cu   -0.08888   -0.00911    0.01671
 25 Cu    0.01798   -0.02479   -0.03875
 26 Cu    0.01166   -0.01754    0.00177
 27 Cu    0.01752   -0.00254   -0.00166
 28 Cu    0.02387   -0.00220    0.06856
 29 Cu   -0.04861   -0.00730   -0.01413
 30 Cu    0.00067   -0.01475    0.03451
 31 Cu   -0.03258    0.06508   -0.03436
 32 Cu   -0.05924   -0.05787    0.06246
 33 Cu    0.00026    0.07700   -0.11627
 34 Cu   -0.01490    0.03086   -0.03501
 35 Cu   -0.01516   -0.13290    0.05606
 36 N     0.05296    0.35356    0.08530
 37 O     0.18341    0.06278    0.10511
 38 C     0.31245    0.55068    0.18956
 39 N    -0.24149    0.08652   -0.19431

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797734    2.746909   17.946703    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084947    1.521050   19.902759    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421421    2.093400   18.924490    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181101    0.429572   17.480448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:05:04  -5.18   +inf  -145.547578    3      1      
iter:   2  03:06:47  -6.05  -3.74  -145.547478    2      1      
iter:   3  03:08:29  -6.24  -4.09  -145.547603    2      1      
iter:   4  03:10:10  -6.18  -4.35  -145.547512    2      1      
iter:   5  03:11:52  -6.47  -4.51  -145.547525    2      1      
iter:   6  03:13:33  -6.81  -4.60  -145.547484    2      1      
iter:   7  03:15:15  -6.97  -4.85  -145.547490    2      1      
iter:   8  03:16:57  -7.20  -5.08  -145.547504    2      1      
iter:   9  03:18:38  -8.08  -5.11  -145.547502    2      1      

Converged after 9 iterations.

Dipole moment: (1.031099, -7.504987, -0.530735) |e|*Ang

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

Kinetic:       -457.713073
Potential:     +336.842374
External:        +0.000000
XC:             -31.256200
Entropy (-ST):   -0.360934
Local:           +6.759864
--------------------------
Free energy:   -145.727969
Extrapolated:  -145.547502

Fermi level: -5.21303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73145    0.22098
  0   207     -5.63070    0.21886
  0   208     -5.52055    0.21241
  0   209     -5.34707    0.17613

  1   206     -5.53571    0.42748
  1   207     -5.31074    0.32291
  1   208     -5.15751    0.16207
  1   209     -4.98312    0.04054



Forces in eV/Ang:
  0 Cu    0.01471    0.00507    0.08107
  1 Cu   -0.00953   -0.03323   -0.16480
  2 Cu    0.00362   -0.00265    0.06299
  3 Cu    0.04440    0.13670    0.09637
  4 Cu   -0.05885    0.08777   -0.02051
  5 Cu    0.04919   -0.06919   -0.11920
  6 Cu    0.00623   -0.00928   -0.01127
  7 Cu   -0.01305    0.01183   -0.03378
  8 Cu    0.05838   -0.08561    0.00601
  9 Cu   -0.12953    0.09553   -0.07681
 10 Cu    0.01947    0.02693   -0.02030
 11 Cu   -0.06002    0.02556    0.09199
 12 Cu    0.07571   -0.00170    0.02841
 13 Cu   -0.00145    0.11408    0.00845
 14 Cu    0.00023   -0.01832   -0.00802
 15 Cu    0.86134   -0.38799   -0.64039
 16 Cu    0.03816    0.05750    0.03314
 17 Cu    0.03742   -0.01201    0.05642
 18 Cu   -0.00962   -0.01573    0.00425
 19 Cu   -0.01203   -0.48722    0.24502
 20 Cu    0.00450    0.00776    0.04856
 21 Cu    0.09942    0.05966   -0.07772
 22 Cu    0.00796    0.01432    0.00464
 23 Cu    0.02690   -0.03851    0.01355
 24 Cu   -0.08901   -0.00910    0.01650
 25 Cu    0.01808   -0.02470   -0.03895
 26 Cu    0.01175   -0.01757    0.00165
 27 Cu    0.01737   -0.00244   -0.00246
 28 Cu    0.02378   -0.00223    0.06841
 29 Cu   -0.04858   -0.00718   -0.01438
 30 Cu    0.00062   -0.01453    0.03456
 31 Cu   -0.03192    0.06454   -0.03654
 32 Cu   -0.05923   -0.05796    0.06228
 33 Cu    0.00049    0.07697   -0.11646
 34 Cu   -0.01431    0.03088   -0.03503
 35 Cu   -0.01475   -0.13278    0.05512
 36 N     0.05240    0.35152    0.09124
 37 O     0.21097    0.10958    0.03542
 38 C     0.29625    0.51715    0.24949
 39 N    -0.22420    0.08128   -0.20250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797695    2.746844   17.946743    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085023    1.521183   19.902437    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421319    2.093356   18.924676    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180965    0.429645   17.480372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:24:09  -5.58   +inf  -145.547636    2      1      
iter:   2  03:25:50  -6.69  -4.36  -145.547577    2      1      
iter:   3  03:27:31  -6.61  -4.50  -145.547515    2      1      
iter:   4  03:29:13  -6.04  -4.71  -145.547562    2      1      
iter:   5  03:30:54  -6.92  -4.93  -145.547562    2      1      
iter:   6  03:32:34  -7.02  -4.92  -145.547577    2      1      
iter:   7  03:34:13  -6.63  -4.84  -145.547529    2      1      
iter:   8  03:35:51  -7.06  -4.97  -145.547519    2      1      
iter:   9  03:37:30  -7.31  -5.11  -145.547520    2      1      
iter:  10  03:39:07  -7.84  -5.23  -145.547520    2      1      

Converged after 10 iterations.

Dipole moment: (1.030360, -7.503677, -0.530353) |e|*Ang

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

Kinetic:       -457.790954
Potential:     +336.906279
External:        +0.000000
XC:             -31.256252
Entropy (-ST):   -0.360974
Local:           +6.773895
--------------------------
Free energy:   -145.728007
Extrapolated:  -145.547520

Fermi level: -5.21256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73117    0.22099
  0   207     -5.63021    0.21886
  0   208     -5.51994    0.21240
  0   209     -5.34641    0.17606

  1   206     -5.53512    0.42746
  1   207     -5.31029    0.32292
  1   208     -5.15709    0.16213
  1   209     -4.98270    0.04055



Forces in eV/Ang:
  0 Cu    0.01429    0.00501    0.08109
  1 Cu   -0.00974   -0.03317   -0.16513
  2 Cu    0.00297   -0.00103    0.06201
  3 Cu    0.04026    0.13508    0.09456
  4 Cu   -0.05890    0.08746   -0.02019
  5 Cu    0.04905   -0.06916   -0.11908
  6 Cu    0.00649   -0.00921   -0.01095
  7 Cu   -0.01447    0.01384   -0.03440
  8 Cu    0.05810   -0.08564    0.00640
  9 Cu   -0.12924    0.09541   -0.07667
 10 Cu    0.02089    0.02580   -0.02141
 11 Cu   -0.05795    0.02410    0.09182
 12 Cu    0.07592   -0.00168    0.02869
 13 Cu   -0.00079    0.11397    0.00872
 14 Cu    0.00163   -0.01821   -0.00880
 15 Cu    0.86109   -0.38929   -0.63982
 16 Cu    0.03814    0.05769    0.03328
 17 Cu    0.03748   -0.01166    0.05649
 18 Cu   -0.01020   -0.01504    0.00415
 19 Cu   -0.01160   -0.48534    0.24451
 20 Cu    0.00480    0.00781    0.04917
 21 Cu    0.09960    0.05991   -0.07768
 22 Cu    0.00831    0.01403    0.00473
 23 Cu    0.02556   -0.03760    0.01287
 24 Cu   -0.08876   -0.00908    0.01703
 25 Cu    0.01769   -0.02478   -0.03910
 26 Cu    0.01123   -0.01736    0.00191
 27 Cu    0.01533   -0.00273   -0.00338
 28 Cu    0.02388   -0.00225    0.06888
 29 Cu   -0.04861   -0.00756   -0.01435
 30 Cu    0.00095   -0.01538    0.03394
 31 Cu   -0.03126    0.06425   -0.03592
 32 Cu   -0.05928   -0.05781    0.06268
 33 Cu   -0.00003    0.07697   -0.11659
 34 Cu   -0.01633    0.03052   -0.03569
 35 Cu   -0.01590   -0.13346    0.05546
 36 N     0.05578    0.35807    0.09453
 37 O     0.20279    0.09688    0.05318
 38 C     0.30334    0.52764    0.22428
 39 N    -0.21461    0.08040   -0.20427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797501    2.746961   17.947124    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085117    1.521386   19.901527    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421029    2.093302   18.924685    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181091    0.430166   17.479489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:35  -4.83   +inf  -145.549815    3      1      
iter:   2  03:45:17  -5.80  -3.63  -145.548303    2      1      
iter:   3  03:46:58  -5.97  -3.98  -145.547783    2      1      
iter:   4  03:48:41  -5.63  -4.20  -145.547635    2      1      
iter:   5  03:50:23  -5.91  -4.37  -145.547565    2      1      
iter:   6  03:52:05  -6.46  -4.49  -145.547591    2      1      
iter:   7  03:53:46  -6.43  -4.80  -145.547617    2      1      
iter:   8  03:55:20  -6.66  -4.89  -145.547628    2      1      
iter:   9  03:57:01  -7.58  -4.91  -145.547616    2      1      

Converged after 9 iterations.

Dipole moment: (1.024723, -7.495469, -0.528708) |e|*Ang

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

Kinetic:       -457.628159
Potential:     +336.770364
External:        +0.000000
XC:             -31.290370
Entropy (-ST):   -0.360926
Local:           +6.781012
--------------------------
Free energy:   -145.728079
Extrapolated:  -145.547616

Fermi level: -5.21098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72927    0.22098
  0   207     -5.62861    0.21886
  0   208     -5.51866    0.21243
  0   209     -5.34510    0.17615

  1   206     -5.53368    0.42748
  1   207     -5.30863    0.32285
  1   208     -5.15544    0.16205
  1   209     -4.98114    0.04056



Forces in eV/Ang:
  0 Cu    0.01486    0.00504    0.08074
  1 Cu   -0.00971   -0.03320   -0.16548
  2 Cu    0.00332   -0.00285    0.06280
  3 Cu    0.04039    0.13562    0.09402
  4 Cu   -0.05871    0.08794   -0.02109
  5 Cu    0.04934   -0.06958   -0.11952
  6 Cu    0.00621   -0.00972   -0.01156
  7 Cu   -0.01327    0.01086   -0.03619
  8 Cu    0.05860   -0.08552    0.00553
  9 Cu   -0.12981    0.09570   -0.07720
 10 Cu    0.01792    0.02666   -0.02167
 11 Cu   -0.06074    0.02456    0.08977
 12 Cu    0.07559   -0.00175    0.02780
 13 Cu   -0.00181    0.11419    0.00777
 14 Cu    0.00011   -0.01749   -0.00999
 15 Cu    0.86535   -0.39206   -0.64684
 16 Cu    0.03824    0.05751    0.03270
 17 Cu    0.03733   -0.01218    0.05602
 18 Cu   -0.00910   -0.01567    0.00405
 19 Cu   -0.01206   -0.48534    0.24332
 20 Cu    0.00425    0.00766    0.04802
 21 Cu    0.09954    0.05954   -0.07801
 22 Cu    0.00886    0.01423    0.00407
 23 Cu    0.02760   -0.03857    0.01067
 24 Cu   -0.08902   -0.00907    0.01611
 25 Cu    0.01857   -0.02462   -0.03880
 26 Cu    0.01200   -0.01752    0.00236
 27 Cu    0.02059   -0.00319   -0.00485
 28 Cu    0.02356   -0.00219    0.06790
 29 Cu   -0.04857   -0.00707   -0.01497
 30 Cu    0.00016   -0.01411    0.03482
 31 Cu   -0.03267    0.06671   -0.03400
 32 Cu   -0.05916   -0.05812    0.06204
 33 Cu    0.00072    0.07712   -0.11666
 34 Cu   -0.01350    0.03081   -0.03450
 35 Cu   -0.01421   -0.13203    0.05549
 36 N     0.05758    0.36522    0.08339
 37 O     0.17565    0.05547    0.12169
 38 C     0.32128    0.55836    0.16986
 39 N    -0.23052    0.07746   -0.20450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797556    2.746909   17.946994    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084977    1.521195   19.901943    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421136    2.093440   18.924471    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180913    0.430014   17.479742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:21  -4.89   +inf  -145.547960    3      1      
iter:   2  04:06:02  -6.15  -4.04  -145.547858    2      1      
iter:   3  04:07:44  -5.87  -4.14  -145.547715    2      1      
iter:   4  04:09:25  -5.55  -4.42  -145.547643    2      1      
iter:   5  04:11:07  -5.93  -4.59  -145.547676    2      1      
iter:   6  04:12:49  -6.73  -4.64  -145.547650    2      1      
iter:   7  04:14:30  -6.73  -4.87  -145.547621    2      1      
iter:   8  04:16:10  -6.87  -5.00  -145.547614    2      1      
iter:   9  04:17:48  -7.30  -4.94  -145.547625    2      1      
iter:  10  04:19:27  -7.38  -5.19  -145.547631    2      1      
iter:  11  04:21:06  -8.05  -5.29  -145.547631    2      1      

Converged after 11 iterations.

Dipole moment: (1.026419, -7.497723, -0.529853) |e|*Ang

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

Kinetic:       -457.620930
Potential:     +336.770193
External:        +0.000000
XC:             -31.281198
Entropy (-ST):   -0.360947
Local:           +6.764776
--------------------------
Free energy:   -145.728104
Extrapolated:  -145.547631

Fermi level: -5.21194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73043    0.22098
  0   207     -5.62962    0.21886
  0   208     -5.51947    0.21241
  0   209     -5.34600    0.17613

  1   206     -5.53459    0.42748
  1   207     -5.30960    0.32285
  1   208     -5.15644    0.16209
  1   209     -4.98211    0.04056



Forces in eV/Ang:
  0 Cu    0.01444    0.00505    0.08158
  1 Cu   -0.00992   -0.03319   -0.16492
  2 Cu    0.00299   -0.00221    0.06225
  3 Cu    0.03868    0.13441    0.09224
  4 Cu   -0.05884    0.08755   -0.01990
  5 Cu    0.04914   -0.06931   -0.11902
  6 Cu    0.00632   -0.00947   -0.01148
  7 Cu   -0.01348    0.01218   -0.03465
  8 Cu    0.05821   -0.08562    0.00655
  9 Cu   -0.12946    0.09542   -0.07669
 10 Cu    0.01939    0.02632   -0.02114
 11 Cu   -0.05998    0.02478    0.09118
 12 Cu    0.07573   -0.00170    0.02890
 13 Cu   -0.00098    0.11406    0.00861
 14 Cu    0.00068   -0.01796   -0.00881
 15 Cu    0.86297   -0.38912   -0.64177
 16 Cu    0.03807    0.05757    0.03362
 17 Cu    0.03741   -0.01169    0.05655
 18 Cu   -0.00967   -0.01520    0.00396
 19 Cu   -0.01199   -0.48562    0.24406
 20 Cu    0.00468    0.00774    0.04924
 21 Cu    0.09975    0.05982   -0.07753
 22 Cu    0.00862    0.01399    0.00419
 23 Cu    0.02687   -0.03835    0.01246
 24 Cu   -0.08874   -0.00911    0.01720
 25 Cu    0.01802   -0.02486   -0.03885
 26 Cu    0.01194   -0.01756    0.00146
 27 Cu    0.01758   -0.00279   -0.00364
 28 Cu    0.02388   -0.00219    0.06899
 29 Cu   -0.04856   -0.00738   -0.01425
 30 Cu    0.00059   -0.01462    0.03420
 31 Cu   -0.03260    0.06563   -0.03572
 32 Cu   -0.05924   -0.05779    0.06292
 33 Cu    0.00008    0.07710   -0.11637
 34 Cu   -0.01497    0.03080   -0.03535
 35 Cu   -0.01475   -0.13338    0.05524
 36 N     0.06023    0.36524    0.07518
 37 O     0.19135    0.07996    0.08983
 38 C     0.31066    0.53570    0.21204
 39 N    -0.21710    0.07730   -0.19338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797842    2.746919   17.946494    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084817    1.521006   19.902722    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421356    2.093604   18.924478    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180774    0.429563   17.480615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:34  -5.01   +inf  -145.547797    3      1      
iter:   2  04:27:16  -5.89  -3.68  -145.547604    2      1      
iter:   3  04:28:58  -6.10  -4.01  -145.547732    2      1      
iter:   4  04:30:40  -6.01  -4.25  -145.547611    2      1      
iter:   5  04:32:22  -6.26  -4.41  -145.547616    2      1      
iter:   6  04:34:04  -6.54  -4.48  -145.547555    2      1      
iter:   7  04:35:46  -6.72  -4.76  -145.547560    2      1      
iter:   8  04:37:28  -6.97  -4.95  -145.547575    2      1      
iter:   9  04:39:10  -7.89  -5.00  -145.547575    2      1      

Converged after 9 iterations.

Dipole moment: (1.031460, -7.505266, -0.530471) |e|*Ang

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

Kinetic:       -457.744039
Potential:     +336.869821
External:        +0.000000
XC:             -31.249702
Entropy (-ST):   -0.360934
Local:           +6.756812
--------------------------
Free energy:   -145.728042
Extrapolated:  -145.547575

Fermi level: -5.21283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73134    0.22098
  0   207     -5.63056    0.21886
  0   208     -5.52032    0.21241
  0   209     -5.34688    0.17613

  1   206     -5.53552    0.42748
  1   207     -5.31051    0.32288
  1   208     -5.15731    0.16207
  1   209     -4.98295    0.04054



Forces in eV/Ang:
  0 Cu    0.01515    0.00508    0.08045
  1 Cu   -0.00893   -0.03333   -0.16458
  2 Cu    0.00421   -0.00286    0.06317
  3 Cu    0.04271    0.13602    0.09548
  4 Cu   -0.05886    0.08803   -0.02116
  5 Cu    0.04933   -0.06906   -0.11920
  6 Cu    0.00610   -0.00884   -0.01120
  7 Cu   -0.01322    0.01173   -0.03318
  8 Cu    0.05855   -0.08556    0.00544
  9 Cu   -0.12962    0.09583   -0.07672
 10 Cu    0.02004    0.02717   -0.02006
 11 Cu   -0.06008    0.02565    0.09213
 12 Cu    0.07568   -0.00168    0.02798
 13 Cu   -0.00211    0.11410    0.00868
 14 Cu    0.00031   -0.01876   -0.00763
 15 Cu    0.85779   -0.38603   -0.63741
 16 Cu    0.03836    0.05737    0.03262
 17 Cu    0.03747   -0.01245    0.05655
 18 Cu   -0.00952   -0.01598    0.00444
 19 Cu   -0.01220   -0.48728    0.24485
 20 Cu    0.00426    0.00784    0.04791
 21 Cu    0.09903    0.05956   -0.07765
 22 Cu    0.00732    0.01468    0.00474
 23 Cu    0.02683   -0.03820    0.01406
 24 Cu   -0.08944   -0.00905    0.01586
 25 Cu    0.01816   -0.02462   -0.03894
 26 Cu    0.01123   -0.01764    0.00169
 27 Cu    0.01676   -0.00215   -0.00173
 28 Cu    0.02360   -0.00228    0.06786
 29 Cu   -0.04877   -0.00696   -0.01429
 30 Cu    0.00066   -0.01467    0.03465
 31 Cu   -0.03138    0.06365   -0.03750
 32 Cu   -0.05917   -0.05825    0.06159
 33 Cu    0.00097    0.07686   -0.11639
 34 Cu   -0.01428    0.03080   -0.03470
 35 Cu   -0.01478   -0.13287    0.05536
 36 N     0.05112    0.34808    0.09606
 37 O     0.21406    0.11606    0.03306
 38 C     0.29899    0.51497    0.24932
 39 N    -0.21087    0.07870   -0.20123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797693    2.746936   17.946741    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084900    1.521159   19.902204    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421210    2.093552   18.924505    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180859    0.429847   17.480095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:47:50  -5.26   +inf  -145.548150    3      1      
iter:   2  04:49:32  -6.29  -4.02  -145.547870    2      1      
iter:   3  04:51:14  -6.52  -4.26  -145.547691    2      1      
iter:   4  04:52:55  -5.75  -4.48  -145.547669    2      1      
iter:   5  04:54:37  -6.46  -4.73  -145.547665    2      1      
iter:   6  04:56:19  -6.78  -4.73  -145.547658    2      1      
iter:   7  04:58:01  -7.19  -5.00  -145.547657    2      1      
iter:   8  04:59:43  -7.39  -5.03  -145.547647    2      1      
iter:   9  05:01:23  -7.41  -5.12  -145.547647    2      1      

Converged after 9 iterations.

Dipole moment: (1.027891, -7.500295, -0.530541) |e|*Ang

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

Kinetic:       -457.789126
Potential:     +336.905774
External:        +0.000000
XC:             -31.258749
Entropy (-ST):   -0.360952
Local:           +6.774929
--------------------------
Free energy:   -145.728123
Extrapolated:  -145.547647

Fermi level: -5.21252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73109    0.22099
  0   207     -5.63021    0.21886
  0   208     -5.51989    0.21240
  0   209     -5.34643    0.17607

  1   206     -5.53509    0.42746
  1   207     -5.31024    0.32291
  1   208     -5.15705    0.16212
  1   209     -4.98267    0.04055



Forces in eV/Ang:
  0 Cu    0.01421    0.00496    0.08205
  1 Cu   -0.01019   -0.03315   -0.16474
  2 Cu    0.00229   -0.00144    0.06184
  3 Cu    0.03783    0.13435    0.09386
  4 Cu   -0.05889    0.08745   -0.01935
  5 Cu    0.04908   -0.06937   -0.11859
  6 Cu    0.00640   -0.00973   -0.01127
  7 Cu   -0.01437    0.01303   -0.03444
  8 Cu    0.05807   -0.08562    0.00719
  9 Cu   -0.12936    0.09536   -0.07632
 10 Cu    0.01949    0.02563   -0.02210
 11 Cu   -0.05857    0.02377    0.09166
 12 Cu    0.07583   -0.00170    0.02935
 13 Cu   -0.00058    0.11400    0.00904
 14 Cu    0.00147   -0.01762   -0.00979
 15 Cu    0.86236   -0.39086   -0.64103
 16 Cu    0.03809    0.05771    0.03406
 17 Cu    0.03746   -0.01145    0.05698
 18 Cu   -0.00983   -0.01482    0.00394
 19 Cu   -0.01307   -0.48436    0.24340
 20 Cu    0.00482    0.00775    0.04989
 21 Cu    0.09994    0.05993   -0.07724
 22 Cu    0.00924    0.01385    0.00432
 23 Cu    0.02618   -0.03797    0.01268
 24 Cu   -0.08856   -0.00911    0.01788
 25 Cu    0.01787   -0.02492   -0.03846
 26 Cu    0.01185   -0.01747    0.00194
 27 Cu    0.01735   -0.00293   -0.00345
 28 Cu    0.02392   -0.00220    0.06961
 29 Cu   -0.04859   -0.00758   -0.01388
 30 Cu    0.00068   -0.01486    0.03391
 31 Cu   -0.02987    0.06495   -0.03640
 32 Cu   -0.05927   -0.05769    0.06358
 33 Cu   -0.00023    0.07711   -0.11601
 34 Cu   -0.01572    0.03066   -0.03559
 35 Cu   -0.01545   -0.13224    0.05517
 36 N     0.05725    0.36092    0.09128
 37 O     0.20219    0.09665    0.05447
 38 C     0.30090    0.51968    0.23397
 39 N    -0.21530    0.07821   -0.20313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797541    2.747165   17.947063    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084864    1.521178   19.901537    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420928    2.093469   18.924430    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180893    0.430326   17.479186    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:31  -5.03   +inf  -145.549185    3      1      
iter:   2  05:10:12  -6.03  -3.76  -145.548237    2      1      
iter:   3  05:11:54  -6.07  -4.03  -145.547819    2      1      
iter:   4  05:13:36  -6.02  -4.24  -145.547764    2      1      
iter:   5  05:15:18  -6.22  -4.56  -145.547727    2      1      
iter:   6  05:17:00  -6.52  -4.65  -145.547745    2      1      
iter:   7  05:18:36  -7.02  -4.94  -145.547743    2      1      
iter:   8  05:20:15  -6.76  -5.07  -145.547750    2      1      
iter:   9  05:21:56  -7.86  -5.06  -145.547745    2      1      

Converged after 9 iterations.

Dipole moment: (1.023870, -7.492554, -0.529115) |e|*Ang

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

Kinetic:       -457.644317
Potential:     +336.786369
External:        +0.000000
XC:             -31.285186
Entropy (-ST):   -0.360943
Local:           +6.775860
--------------------------
Free energy:   -145.728217
Extrapolated:  -145.547745

Fermi level: -5.21155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73006    0.22098
  0   207     -5.62927    0.21886
  0   208     -5.51924    0.21243
  0   209     -5.34571    0.17617

  1   206     -5.53430    0.42749
  1   207     -5.30909    0.32276
  1   208     -5.15603    0.16208
  1   209     -4.98178    0.04059



Forces in eV/Ang:
  0 Cu    0.01514    0.00510    0.07998
  1 Cu   -0.00879   -0.03322   -0.16532
  2 Cu    0.00425   -0.00193    0.06222
  3 Cu    0.03653    0.13324    0.09073
  4 Cu   -0.05881    0.08811   -0.02160
  5 Cu    0.04942   -0.06920   -0.11942
  6 Cu    0.00642   -0.00875   -0.01093
  7 Cu   -0.01452    0.01274   -0.03537
  8 Cu    0.05868   -0.08561    0.00506
  9 Cu   -0.12965    0.09596   -0.07707
 10 Cu    0.02040    0.02654   -0.02137
 11 Cu   -0.05935    0.02421    0.09039
 12 Cu    0.07577   -0.00173    0.02756
 13 Cu   -0.00243    0.11418    0.00828
 14 Cu    0.00080   -0.01828   -0.00868
 15 Cu    0.86575   -0.39089   -0.64473
 16 Cu    0.03840    0.05748    0.03227
 17 Cu    0.03736   -0.01270    0.05623
 18 Cu   -0.00956   -0.01593    0.00446
 19 Cu   -0.01116   -0.48465    0.24233
 20 Cu    0.00417    0.00781    0.04769
 21 Cu    0.09888    0.05945   -0.07796
 22 Cu    0.00727    0.01454    0.00477
 23 Cu    0.02634   -0.03740    0.01180
 24 Cu   -0.08949   -0.00900    0.01556
 25 Cu    0.01830   -0.02442   -0.03911
 26 Cu    0.01078   -0.01736    0.00244
 27 Cu    0.01677   -0.00283   -0.00379
 28 Cu    0.02352   -0.00226    0.06751
 29 Cu   -0.04874   -0.00698   -0.01478
 30 Cu    0.00043   -0.01511    0.03495
 31 Cu   -0.03313    0.06536   -0.03459
 32 Cu   -0.05918   -0.05840    0.06135
 33 Cu    0.00117    0.07685   -0.11680
 34 Cu   -0.01476    0.03040   -0.03453
 35 Cu   -0.01497   -0.13348    0.05564
 36 N     0.05861    0.36154    0.07818
 37 O     0.18463    0.07038    0.09902
 38 C     0.31378    0.54103    0.19777
 39 N    -0.21968    0.07607   -0.19736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797637    2.747154   17.946869    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084800    1.521115   19.901793    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421013    2.093553   18.924428    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180847    0.430175   17.479492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:29:05  -5.32   +inf  -145.547784    2      1      
iter:   2  05:30:47  -6.50  -4.09  -145.547789    2      1      
iter:   3  05:32:28  -6.40  -4.22  -145.547795    2      1      
iter:   4  05:34:10  -6.25  -4.48  -145.547749    2      1      
iter:   5  05:35:52  -6.43  -4.83  -145.547753    2      1      
iter:   6  05:37:33  -6.50  -4.95  -145.547752    2      1      
iter:   7  05:39:12  -7.52  -5.11  -145.547750    2      1      

Converged after 7 iterations.

Dipole moment: (1.025406, -7.495342, -0.529224) |e|*Ang

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

Kinetic:       -457.682423
Potential:     +336.825337
External:        +0.000000
XC:             -31.272834
Entropy (-ST):   -0.360946
Local:           +6.762643
--------------------------
Free energy:   -145.728223
Extrapolated:  -145.547750

Fermi level: -5.21152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73003    0.22098
  0   207     -5.62924    0.21886
  0   208     -5.51910    0.21242
  0   209     -5.34560    0.17614

  1   206     -5.53424    0.42749
  1   207     -5.30911    0.32280
  1   208     -5.15602    0.16210
  1   209     -4.98173    0.04058



Forces in eV/Ang:
  0 Cu    0.01513    0.00512    0.08016
  1 Cu   -0.00882   -0.03324   -0.16467
  2 Cu    0.00443   -0.00233    0.06258
  3 Cu    0.03592    0.13334    0.09177
  4 Cu   -0.05887    0.08808   -0.02142
  5 Cu    0.04946   -0.06911   -0.11926
  6 Cu    0.00643   -0.00881   -0.01114
  7 Cu   -0.01343    0.01230   -0.03237
  8 Cu    0.05861   -0.08563    0.00520
  9 Cu   -0.12960    0.09591   -0.07677
 10 Cu    0.02030    0.02706   -0.02091
 11 Cu   -0.05941    0.02459    0.09245
 12 Cu    0.07573   -0.00168    0.02780
 13 Cu   -0.00232    0.11411    0.00862
 14 Cu    0.00025   -0.01849   -0.00808
 15 Cu    0.86619   -0.38977   -0.64229
 16 Cu    0.03837    0.05743    0.03243
 17 Cu    0.03733   -0.01264    0.05651
 18 Cu   -0.00961   -0.01624    0.00443
 19 Cu   -0.01205   -0.48389    0.24343
 20 Cu    0.00425    0.00782    0.04778
 21 Cu    0.09889    0.05947   -0.07781
 22 Cu    0.00714    0.01460    0.00464
 23 Cu    0.02662   -0.03815    0.01480
 24 Cu   -0.08947   -0.00902    0.01558
 25 Cu    0.01828   -0.02454   -0.03906
 26 Cu    0.01105   -0.01753    0.00187
 27 Cu    0.01654   -0.00239   -0.00097
 28 Cu    0.02362   -0.00228    0.06761
 29 Cu   -0.04877   -0.00697   -0.01447
 30 Cu    0.00046   -0.01496    0.03468
 31 Cu   -0.03261    0.06427   -0.03493
 32 Cu   -0.05921   -0.05831    0.06137
 33 Cu    0.00113    0.07688   -0.11649
 34 Cu   -0.01443    0.03067   -0.03470
 35 Cu   -0.01521   -0.13300    0.05598
 36 N     0.05621    0.34948    0.08444
 37 O     0.19003    0.07830    0.09996
 38 C     0.31753    0.54275    0.20015
 39 N    -0.21665    0.07217   -0.18080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.799241    2.745785   17.944224    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084241    1.520642   19.906732    ( 0.0000,  0.0000,  0.0000)
  38 C      2.423041    2.095165   18.924714    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179981    0.426558   17.486372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:46:15  -3.43   +inf  -145.573152    3      1      
iter:   2  05:47:57  -4.33  -2.91  -145.552457    2      1      
iter:   3  05:49:32  -4.51  -3.24  -145.549324    3      1      
iter:   4  05:51:11  -4.53  -3.47  -145.547034    3      1      
iter:   5  05:52:52  -4.79  -3.66  -145.546641    3      1      
iter:   6  05:54:33  -4.99  -3.72  -145.545813    2      1      
iter:   7  05:56:14  -5.43  -3.98  -145.545735    3      1      
iter:   8  05:57:55  -5.30  -4.14  -145.545814    2      1      
iter:   9  05:59:37  -6.15  -4.23  -145.545771    2      1      
iter:  10  06:01:18  -5.73  -4.31  -145.545756    2      1      
iter:  11  06:03:00  -6.09  -4.43  -145.545789    2      1      
iter:  12  06:04:42  -6.62  -4.42  -145.545738    2      1      
iter:  13  06:06:23  -6.70  -4.62  -145.545735    2      1      
iter:  14  06:08:04  -7.05  -4.72  -145.545730    2      1      
iter:  15  06:09:42  -7.04  -4.79  -145.545728    2      1      
iter:  16  06:11:20  -6.88  -4.86  -145.545737    2      1      
iter:  17  06:12:58  -7.23  -5.00  -145.545735    1      1      
iter:  18  06:14:36  -7.77  -5.04  -145.545727    1      1      

Converged after 18 iterations.

Dipole moment: (1.061544, -7.552734, -0.538328) |e|*Ang

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

Kinetic:       -458.491587
Potential:     +337.460574
External:        +0.000000
XC:             -31.095051
Entropy (-ST):   -0.360827
Local:           +6.760751
--------------------------
Free energy:   -145.726140
Extrapolated:  -145.545727

Fermi level: -5.22120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.74017    0.22099
  0   207     -5.63872    0.21886
  0   208     -5.52807    0.21235
  0   209     -5.35492    0.17601

  1   206     -5.54366    0.42744
  1   207     -5.31934    0.32328
  1   208     -5.16565    0.16204
  1   209     -4.99096    0.04041



Forces in eV/Ang:
  0 Cu    0.01472    0.00519    0.08198
  1 Cu   -0.00962   -0.03294   -0.16516
  2 Cu    0.00408   -0.00221    0.06345
  3 Cu    0.06920    0.14755    0.11539
  4 Cu   -0.05867    0.08767   -0.01975
  5 Cu    0.04930   -0.06942   -0.11914
  6 Cu    0.00637   -0.00951   -0.01101
  7 Cu   -0.01249    0.01235   -0.03409
  8 Cu    0.05835   -0.08550    0.00696
  9 Cu   -0.12949    0.09549   -0.07688
 10 Cu    0.02012    0.02736   -0.01990
 11 Cu   -0.05838    0.02726    0.09370
 12 Cu    0.07568   -0.00160    0.02930
 13 Cu   -0.00142    0.11425    0.00806
 14 Cu    0.00026   -0.01837   -0.00837
 15 Cu    0.81323   -0.37251   -0.60964
 16 Cu    0.03820    0.05756    0.03402
 17 Cu    0.03723   -0.01207    0.05629
 18 Cu   -0.00979   -0.01617    0.00431
 19 Cu   -0.01518   -0.49963    0.24921
 20 Cu    0.00462    0.00764    0.04922
 21 Cu    0.09947    0.05954   -0.07812
 22 Cu    0.00774    0.01457    0.00484
 23 Cu    0.02632   -0.03877    0.01307
 24 Cu   -0.08900   -0.00905    0.01721
 25 Cu    0.01815   -0.02448   -0.03934
 26 Cu    0.01125   -0.01732    0.00215
 27 Cu    0.01642   -0.00247   -0.00335
 28 Cu    0.02356   -0.00231    0.06936
 29 Cu   -0.04852   -0.00743   -0.01471
 30 Cu    0.00066   -0.01501    0.03341
 31 Cu   -0.01979    0.06002   -0.05152
 32 Cu   -0.05934   -0.05811    0.06313
 33 Cu    0.00041    0.07706   -0.11690
 34 Cu   -0.01490    0.03067   -0.03581
 35 Cu   -0.01554   -0.13059    0.05228
 36 N     0.02354    0.35655    0.16056
 37 O     0.33818    0.32011   -0.32605
 38 C     0.18550    0.32874    0.54142
 39 N    -0.17010    0.11730   -0.29391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797743    2.747004   17.946691    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084732    1.521106   19.902150    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421183    2.093746   18.924436    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180758    0.429894   17.480022    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:20:02  -3.52   +inf  -145.577280    3      1      
iter:   2  06:21:43  -4.40  -2.94  -145.555303    2      1      
iter:   3  06:23:25  -4.62  -3.29  -145.550374    3      1      
iter:   4  06:25:06  -4.57  -3.52  -145.548847    3      1      
iter:   5  06:26:48  -4.95  -3.70  -145.548225    3      1      
iter:   6  06:28:29  -5.12  -3.77  -145.547989    2      1      
iter:   7  06:30:10  -5.38  -4.03  -145.547856    2      1      
iter:   8  06:31:51  -5.47  -4.21  -145.547806    2      1      
iter:   9  06:33:25  -6.39  -4.30  -145.547786    2      1      
iter:  10  06:35:05  -5.44  -4.35  -145.547819    2      1      
iter:  11  06:36:46  -6.39  -4.50  -145.547796    2      1      
iter:  12  06:38:27  -6.36  -4.53  -145.547762    2      1      
iter:  13  06:40:08  -7.39  -4.59  -145.547759    2      1      
iter:  14  06:41:47  -7.53  -4.66  -145.547751    2      1      

Converged after 14 iterations.

Dipole moment: (1.027395, -7.500019, -0.529986) |e|*Ang

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

Kinetic:       -457.718719
Potential:     +336.827899
External:        +0.000000
XC:             -31.266020
Entropy (-ST):   -0.360948
Local:           +6.789562
--------------------------
Free energy:   -145.728225
Extrapolated:  -145.547751

Fermi level: -5.21209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73071    0.22099
  0   207     -5.62997    0.21887
  0   208     -5.51961    0.21241
  0   209     -5.34627    0.17617

  1   206     -5.53483    0.42749
  1   207     -5.30970    0.32281
  1   208     -5.15655    0.16204
  1   209     -4.98226    0.04056



Forces in eV/Ang:
  0 Cu    0.01460    0.00502    0.08024
  1 Cu   -0.00949   -0.03311   -0.16528
  2 Cu    0.00392   -0.00186    0.06127
  3 Cu    0.03242    0.12947    0.09553
  4 Cu   -0.05882    0.08783   -0.02136
  5 Cu    0.04955   -0.06950   -0.11986
  6 Cu    0.00671   -0.00876   -0.01105
  7 Cu   -0.01588    0.01395   -0.03184
  8 Cu    0.05836   -0.08567    0.00542
  9 Cu   -0.12966    0.09585   -0.07742
 10 Cu    0.01992    0.02617   -0.02325
 11 Cu   -0.05746    0.02370    0.09461
 12 Cu    0.07582   -0.00177    0.02768
 13 Cu   -0.00196    0.11419    0.00763
 14 Cu    0.00103   -0.01814   -0.00933
 15 Cu    0.86787   -0.39553   -0.64018
 16 Cu    0.03823    0.05763    0.03256
 17 Cu    0.03709   -0.01227    0.05599
 18 Cu   -0.00957   -0.01650    0.00495
 19 Cu   -0.01168   -0.47753    0.23911
 20 Cu    0.00446    0.00778    0.04781
 21 Cu    0.09949    0.05938   -0.07887
 22 Cu    0.00700    0.01481    0.00503
 23 Cu    0.02487   -0.03663    0.01591
 24 Cu   -0.08896   -0.00911    0.01572
 25 Cu    0.01857   -0.02461   -0.03946
 26 Cu    0.01098   -0.01784    0.00292
 27 Cu    0.01609   -0.00247    0.00125
 28 Cu    0.02371   -0.00212    0.06768
 29 Cu   -0.04869   -0.00717   -0.01551
 30 Cu    0.00010   -0.01466    0.03494
 31 Cu   -0.03099    0.06310   -0.03264
 32 Cu   -0.05917   -0.05803    0.06152
 33 Cu    0.00058    0.07721   -0.11710
 34 Cu   -0.01403    0.03080   -0.03457
 35 Cu   -0.01536   -0.13100    0.05536
 36 N     0.06339    0.35077    0.09771
 37 O     0.20375    0.09519    0.05802
 38 C     0.30120    0.50789    0.24464
 39 N    -0.21483    0.06117   -0.18771

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797868    2.747018   17.946916    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084733    1.521070   19.902024    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421157    2.093666   18.924602    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180679    0.429710   17.479972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:41  -5.14   +inf  -145.548066    2      1      
iter:   2  06:55:22  -6.30  -4.23  -145.547975    2      1      
iter:   3  06:57:04  -5.69  -4.31  -145.547768    2      1      
iter:   4  06:58:47  -5.83  -4.52  -145.547811    2      1      
iter:   5  07:00:29  -6.55  -4.71  -145.547812    2      1      
iter:   6  07:02:10  -7.24  -4.77  -145.547791    2      1      
iter:   7  07:03:49  -6.88  -4.86  -145.547775    2      1      
iter:   8  07:05:27  -7.05  -5.03  -145.547767    2      1      
iter:   9  07:07:03  -7.83  -5.40  -145.547769    2      1      

Converged after 9 iterations.

Dipole moment: (1.029386, -7.502523, -0.530084) |e|*Ang

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

Kinetic:       -457.739004
Potential:     +336.865172
External:        +0.000000
XC:             -31.264635
Entropy (-ST):   -0.360941
Local:           +6.771168
--------------------------
Free energy:   -145.728239
Extrapolated:  -145.547769

Fermi level: -5.21228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73089    0.22099
  0   207     -5.63001    0.21886
  0   208     -5.51973    0.21241
  0   209     -5.34625    0.17610

  1   206     -5.53492    0.42747
  1   207     -5.30994    0.32286
  1   208     -5.15681    0.16212
  1   209     -4.98244    0.04056



Forces in eV/Ang:
  0 Cu    0.01436    0.00502    0.08123
  1 Cu   -0.00981   -0.03316   -0.16528
  2 Cu    0.00255   -0.00139    0.06272
  3 Cu    0.03712    0.13474    0.09195
  4 Cu   -0.05892    0.08756   -0.02018
  5 Cu    0.04899   -0.06919   -0.11899
  6 Cu    0.00649   -0.00975   -0.01086
  7 Cu   -0.01352    0.01272   -0.03461
  8 Cu    0.05825   -0.08565    0.00627
  9 Cu   -0.12930    0.09535   -0.07676
 10 Cu    0.01984    0.02597   -0.02097
 11 Cu   -0.05897    0.02416    0.09133
 12 Cu    0.07588   -0.00171    0.02857
 13 Cu   -0.00080    0.11403    0.00855
 14 Cu    0.00114   -0.01765   -0.00871
 15 Cu    0.86072   -0.38855   -0.64046
 16 Cu    0.03813    0.05766    0.03328
 17 Cu    0.03750   -0.01171    0.05641
 18 Cu   -0.01005   -0.01499    0.00447
 19 Cu   -0.01271   -0.48597    0.24468
 20 Cu    0.00468    0.00780    0.04901
 21 Cu    0.09956    0.05989   -0.07754
 22 Cu    0.00908    0.01371    0.00470
 23 Cu    0.02688   -0.03863    0.01252
 24 Cu   -0.08882   -0.00907    0.01692
 25 Cu    0.01773   -0.02470   -0.03893
 26 Cu    0.01188   -0.01730    0.00213
 27 Cu    0.01730   -0.00297   -0.00391
 28 Cu    0.02389   -0.00227    0.06874
 29 Cu   -0.04849   -0.00753   -0.01426
 30 Cu    0.00083   -0.01515    0.03440
 31 Cu   -0.03117    0.06539   -0.03610
 32 Cu   -0.05929   -0.05782    0.06267
 33 Cu    0.00009    0.07696   -0.11656
 34 Cu   -0.01594    0.03066   -0.03527
 35 Cu   -0.01564   -0.13326    0.05565
 36 N     0.05202    0.35983    0.08606
 37 O     0.19945    0.09325    0.06510
 38 C     0.30707    0.52728    0.22255
 39 N    -0.21059    0.08248   -0.20010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797911    2.747109   17.947183    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084689    1.521042   19.901734    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421107    2.093662   18.924681    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180668    0.429713   17.479705    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:10:59  -5.66   +inf  -145.548282    2      1      
iter:   2  07:12:39  -6.65  -4.12  -145.547987    2      1      
iter:   3  07:14:19  -6.88  -4.47  -145.547866    2      1      
iter:   4  07:15:56  -6.44  -4.68  -145.547847    2      1      
iter:   5  07:17:33  -6.63  -4.85  -145.547832    2      1      
iter:   6  07:19:10  -7.26  -5.03  -145.547844    2      1      
iter:   7  07:20:47  -7.56  -5.30  -145.547847    2      1      

Converged after 7 iterations.

Dipole moment: (1.029193, -7.502492, -0.529787) |e|*Ang

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

Kinetic:       -457.662469
Potential:     +336.799308
External:        +0.000000
XC:             -31.277431
Entropy (-ST):   -0.360934
Local:           +6.773212
--------------------------
Free energy:   -145.728313
Extrapolated:  -145.547847

Fermi level: -5.21185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73044    0.22099
  0   207     -5.62963    0.21887
  0   208     -5.51938    0.21241
  0   209     -5.34588    0.17612

  1   206     -5.53455    0.42748
  1   207     -5.30946    0.32282
  1   208     -5.15634    0.16208
  1   209     -4.98204    0.04057



Forces in eV/Ang:
  0 Cu    0.01458    0.00502    0.08138
  1 Cu   -0.00961   -0.03325   -0.16488
  2 Cu    0.00327   -0.00205    0.06223
  3 Cu    0.03594    0.13350    0.09040
  4 Cu   -0.05885    0.08769   -0.02007
  5 Cu    0.04918   -0.06924   -0.11896
  6 Cu    0.00627   -0.00928   -0.01140
  7 Cu   -0.01399    0.01260   -0.03525
  8 Cu    0.05829   -0.08562    0.00647
  9 Cu   -0.12948    0.09559   -0.07655
 10 Cu    0.01981    0.02627   -0.02148
 11 Cu   -0.05927    0.02469    0.09085
 12 Cu    0.07577   -0.00172    0.02879
 13 Cu   -0.00128    0.11406    0.00874
 14 Cu    0.00103   -0.01808   -0.00888
 15 Cu    0.86195   -0.38898   -0.64159
 16 Cu    0.03820    0.05760    0.03344
 17 Cu    0.03747   -0.01190    0.05658
 18 Cu   -0.00964   -0.01535    0.00416
 19 Cu   -0.01165   -0.48574    0.24356
 20 Cu    0.00458    0.00778    0.04916
 21 Cu    0.09952    0.05978   -0.07751
 22 Cu    0.00829    0.01425    0.00434
 23 Cu    0.02639   -0.03792    0.01192
 24 Cu   -0.08892   -0.00909    0.01711
 25 Cu    0.01800   -0.02477   -0.03868
 26 Cu    0.01141   -0.01748    0.00186
 27 Cu    0.01696   -0.00267   -0.00404
 28 Cu    0.02376   -0.00218    0.06892
 29 Cu   -0.04866   -0.00731   -0.01424
 30 Cu    0.00059   -0.01491    0.03427
 31 Cu   -0.03239    0.06512   -0.03521
 32 Cu   -0.05922   -0.05797    0.06279
 33 Cu    0.00033    0.07700   -0.11630
 34 Cu   -0.01515    0.03067   -0.03533
 35 Cu   -0.01505   -0.13334    0.05536
 36 N     0.05044    0.35931    0.08273
 37 O     0.19137    0.08139    0.08456
 38 C     0.31204    0.53530    0.20701
 39 N    -0.21007    0.08241   -0.19945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797927    2.747079   17.947170    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084652    1.521024   19.901815    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421167    2.093719   18.924707    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180671    0.429631   17.479810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:22  -6.62   +inf  -145.547780    2      1      
iter:   2  07:30:03  -7.51  -4.60  -145.547828    2      1      
iter:   3  07:31:44  -7.77  -4.89  -145.547863    2      1      

Converged after 3 iterations.

Dipole moment: (1.029985, -7.504463, -0.529437) |e|*Ang

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

Kinetic:       -457.711643
Potential:     +336.847300
External:        +0.000000
XC:             -31.269056
Entropy (-ST):   -0.360934
Local:           +6.766003
--------------------------
Free energy:   -145.728330
Extrapolated:  -145.547863

Fermi level: -5.21156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73019    0.22099
  0   207     -5.62939    0.21887
  0   208     -5.51909    0.21241
  0   209     -5.34559    0.17612

  1   206     -5.53429    0.42749
  1   207     -5.30920    0.32284
  1   208     -5.15606    0.16208
  1   209     -4.98173    0.04056



Forces in eV/Ang:
  0 Cu    0.01456    0.00512    0.08077
  1 Cu   -0.00960   -0.03303   -0.16478
  2 Cu    0.00327   -0.00180    0.06280
  3 Cu    0.03365    0.13225    0.09148
  4 Cu   -0.05882    0.08769   -0.02074
  5 Cu    0.04939   -0.06930   -0.11900
  6 Cu    0.00650   -0.00928   -0.01036
  7 Cu   -0.01442    0.01309   -0.03245
  8 Cu    0.05832   -0.08567    0.00582
  9 Cu   -0.12945    0.09554   -0.07664
 10 Cu    0.01982    0.02621   -0.02079
 11 Cu   -0.05885    0.02387    0.09317
 12 Cu    0.07578   -0.00168    0.02817
 13 Cu   -0.00148    0.11416    0.00868
 14 Cu    0.00092   -0.01777   -0.00789
 15 Cu    0.86485   -0.39024   -0.64058
 16 Cu    0.03812    0.05760    0.03294
 17 Cu    0.03724   -0.01198    0.05668
 18 Cu   -0.00967   -0.01553    0.00525
 19 Cu   -0.01141   -0.48299    0.24415
 20 Cu    0.00460    0.00772    0.04836
 21 Cu    0.09951    0.05949   -0.07762
 22 Cu    0.00833    0.01401    0.00556
 23 Cu    0.02651   -0.03801    0.01508
 24 Cu   -0.08892   -0.00907    0.01623
 25 Cu    0.01820   -0.02466   -0.03892
 26 Cu    0.01158   -0.01753    0.00274
 27 Cu    0.01688   -0.00278   -0.00095
 28 Cu    0.02380   -0.00221    0.06821
 29 Cu   -0.04863   -0.00729   -0.01426
 30 Cu    0.00042   -0.01490    0.03548
 31 Cu   -0.03234    0.06496   -0.03380
 32 Cu   -0.05929   -0.05797    0.06204
 33 Cu    0.00032    0.07699   -0.11630
 34 Cu   -0.01511    0.03053   -0.03427
 35 Cu   -0.01554   -0.13287    0.05613
 36 N     0.05153    0.35503    0.07848
 37 O     0.18999    0.07802    0.10278
 38 C     0.31676    0.53906    0.20390
 39 N    -0.20927    0.07690   -0.18813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.800531    2.742308   17.945506    ( 0.0000,  0.0000,  0.0000)
  37 O      2.078750    1.518107   19.914341    ( 0.0000,  0.0000,  0.0000)
  38 C      2.430711    2.102861   18.928935    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181020    0.416376   17.496177    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:17  -2.52   +inf  -145.695668    4      1      
iter:   2  07:43:58  -3.42  -2.55  -145.583158    3      1      
iter:   3  07:45:38  -3.70  -2.85  -145.560019    3      1      
iter:   4  07:47:19  -3.65  -3.07  -145.544298    3      1      
iter:   5  07:48:59  -3.87  -3.19  -145.540516    3      1      
iter:   6  07:50:39  -4.14  -3.24  -145.536024    3      1      
iter:   7  07:52:19  -4.75  -3.49  -145.535270    3      1      
iter:   8  07:53:59  -4.28  -3.60  -145.535150    3      1      
iter:   9  07:55:39  -4.94  -3.75  -145.534687    2      1      
iter:  10  07:57:19  -4.71  -3.83  -145.534423    2      1      
iter:  11  07:58:59  -4.96  -3.95  -145.534779    2      1      
iter:  12  08:00:40  -5.66  -3.99  -145.534674    2      1      
iter:  13  08:02:13  -5.97  -3.99  -145.534476    2      1      
iter:  14  08:03:53  -5.48  -4.04  -145.534195    2      1      
iter:  15  08:05:34  -5.82  -4.36  -145.534181    2      1      
iter:  16  08:07:14  -6.18  -4.39  -145.534180    2      1      
iter:  17  08:08:55  -6.86  -4.45  -145.534177    2      1      
iter:  18  08:10:35  -6.76  -4.49  -145.534170    2      1      
iter:  19  08:12:15  -6.66  -4.60  -145.534177    2      1      
iter:  20  08:13:55  -6.39  -4.57  -145.534213    2      1      
iter:  21  08:15:35  -7.35  -4.61  -145.534210    2      1      
iter:  22  08:17:15  -7.72  -4.70  -145.534199    2      1      

Converged after 22 iterations.

Dipole moment: (1.163422, -7.712724, -0.564406) |e|*Ang

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

Kinetic:       -459.542462
Potential:     +338.306330
External:        +0.000000
XC:             -30.871302
Entropy (-ST):   -0.360401
Local:           +6.753434
--------------------------
Free energy:   -145.714400
Extrapolated:  -145.534199

Fermi level: -5.24922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.77016    0.22101
  0   207     -5.66701    0.21887
  0   208     -5.55514    0.21226
  0   209     -5.38349    0.17620

  1   206     -5.57216    0.42752
  1   207     -5.34796    0.32381
  1   208     -5.19299    0.16134
  1   209     -5.01880    0.04034



Forces in eV/Ang:
  0 Cu    0.01460    0.00546    0.08491
  1 Cu   -0.00978   -0.03243   -0.16398
  2 Cu    0.00401   -0.00300    0.06550
  3 Cu    0.11507    0.17158    0.15341
  4 Cu   -0.05876    0.08754   -0.01727
  5 Cu    0.04966   -0.06943   -0.11712
  6 Cu    0.00646   -0.01135   -0.01229
  7 Cu   -0.00888    0.01106   -0.03345
  8 Cu    0.05821   -0.08573    0.00941
  9 Cu   -0.12925    0.09540   -0.07557
 10 Cu    0.01935    0.02935   -0.01968
 11 Cu   -0.05855    0.03169    0.09869
 12 Cu    0.07571   -0.00149    0.03173
 13 Cu   -0.00080    0.11460    0.00934
 14 Cu   -0.00105   -0.01767   -0.00723
 15 Cu    0.77479   -0.35308   -0.58555
 16 Cu    0.03805    0.05782    0.03643
 17 Cu    0.03678   -0.01196    0.05743
 18 Cu   -0.00975   -0.01727    0.00539
 19 Cu   -0.01816   -0.52666    0.25924
 20 Cu    0.00524    0.00762    0.05147
 21 Cu    0.09959    0.05931   -0.07705
 22 Cu    0.00891    0.01453    0.00360
 23 Cu    0.02913   -0.04380    0.01289
 24 Cu   -0.08893   -0.00915    0.01941
 25 Cu    0.01778   -0.02417   -0.03796
 26 Cu    0.01185   -0.01677    0.00191
 27 Cu    0.01782   -0.00090   -0.00438
 28 Cu    0.02370   -0.00218    0.07163
 29 Cu   -0.04828   -0.00809   -0.01314
 30 Cu    0.00029   -0.01632    0.03146
 31 Cu   -0.01585    0.06371   -0.06228
 32 Cu   -0.05987   -0.05823    0.06563
 33 Cu    0.00015    0.07728   -0.11546
 34 Cu   -0.01536    0.03167   -0.03767
 35 Cu   -0.01507   -0.13169    0.04555
 36 N     0.10802    0.58271   -0.03466
 37 O     0.64441    0.77778   -1.02425
 38 C    -0.26000   -0.31911    1.44867
 39 N    -0.20141    0.27321   -0.35353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797973    2.747021   17.947074    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084498    1.520912   19.902325    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421407    2.093963   18.924750    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180759    0.429385   17.480188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.58   +inf  -145.711590    3      1      
iter:   2  08:32:29  -3.47  -2.56  -145.597470    2      1      
iter:   3  08:34:09  -3.77  -2.89  -145.571002    3      1      
iter:   4  08:35:49  -3.59  -3.08  -145.557175    3      1      
iter:   5  08:37:29  -4.02  -3.20  -145.553659    3      1      
iter:   6  08:39:09  -4.18  -3.25  -145.549633    2      1      
iter:   7  08:40:50  -4.60  -3.56  -145.548715    3      1      
iter:   8  08:42:30  -4.49  -3.68  -145.548338    2      1      
iter:   9  08:44:09  -5.17  -3.82  -145.548192    2      1      
iter:  10  08:45:49  -4.68  -3.88  -145.548309    2      1      
iter:  11  08:47:29  -5.46  -4.03  -145.548187    2      1      
iter:  12  08:49:09  -5.51  -4.04  -145.547986    2      1      
iter:  13  08:50:49  -5.78  -4.11  -145.547930    2      1      
iter:  14  08:52:29  -6.28  -4.43  -145.547923    2      1      
iter:  15  08:54:09  -6.13  -4.44  -145.547908    2      1      
iter:  16  08:55:48  -6.36  -4.60  -145.547935    2      1      
iter:  17  08:57:29  -7.03  -4.55  -145.547932    2      1      
iter:  18  08:59:08  -6.81  -4.64  -145.547934    2      1      
iter:  19  09:00:48  -6.72  -4.71  -145.547955    2      1      
iter:  20  09:02:23  -7.77  -4.79  -145.547950    2      1      

Converged after 20 iterations.

Dipole moment: (1.032723, -7.507043, -0.530892) |e|*Ang

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

Kinetic:       -457.884017
Potential:     +336.987172
External:        +0.000000
XC:             -31.247942
Entropy (-ST):   -0.360877
Local:           +6.777276
--------------------------
Free energy:   -145.728388
Extrapolated:  -145.547950

Fermi level: -5.21316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73180    0.22099
  0   207     -5.63093    0.21887
  0   208     -5.52072    0.21242
  0   209     -5.34729    0.17616

  1   206     -5.53590    0.42749
  1   207     -5.31079    0.32283
  1   208     -5.15761    0.16204
  1   209     -4.98332    0.04056



Forces in eV/Ang:
  0 Cu    0.01456    0.00514    0.08135
  1 Cu   -0.00967   -0.03324   -0.16600
  2 Cu    0.00268   -0.00243    0.06377
  3 Cu    0.04264    0.13750    0.09166
  4 Cu   -0.05875    0.08764   -0.01999
  5 Cu    0.04876   -0.06899   -0.11902
  6 Cu    0.00589   -0.00892   -0.01120
  7 Cu   -0.01208    0.01132   -0.03722
  8 Cu    0.05834   -0.08560    0.00648
  9 Cu   -0.12923    0.09518   -0.07638
 10 Cu    0.02010    0.02586   -0.01920
 11 Cu   -0.06064    0.02519    0.08791
 12 Cu    0.07574   -0.00170    0.02872
 13 Cu   -0.00081    0.11402    0.00871
 14 Cu    0.00095   -0.01889   -0.00809
 15 Cu    0.85559   -0.38637   -0.64214
 16 Cu    0.03814    0.05755    0.03347
 17 Cu    0.03770   -0.01168    0.05617
 18 Cu   -0.01031   -0.01348    0.00350
 19 Cu   -0.01109   -0.49118    0.24640
 20 Cu    0.00454    0.00772    0.04920
 21 Cu    0.09937    0.05991   -0.07693
 22 Cu    0.00901    0.01331    0.00463
 23 Cu    0.02679   -0.03749    0.00888
 24 Cu   -0.08887   -0.00903    0.01718
 25 Cu    0.01757   -0.02457   -0.03865
 26 Cu    0.01193   -0.01728    0.00162
 27 Cu    0.01817   -0.00405   -0.00785
 28 Cu    0.02373   -0.00220    0.06898
 29 Cu   -0.04843   -0.00741   -0.01388
 30 Cu    0.00166   -0.01459    0.03464
 31 Cu   -0.03388    0.06766   -0.03754
 32 Cu   -0.05922   -0.05799    0.06292
 33 Cu    0.00025    0.07671   -0.11658
 34 Cu   -0.01611    0.03061   -0.03519
 35 Cu   -0.01415   -0.13487    0.05445
 36 N     0.04377    0.36572    0.07281
 37 O     0.21523    0.11545    0.02236
 38 C     0.28363    0.49571    0.26301
 39 N    -0.21157    0.10352   -0.21235

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797809    2.747041   17.947017    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084678    1.521093   19.902086    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421272    2.093767   18.924963    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180793    0.429660   17.480035    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:22:25  -5.53   +inf  -145.548156    2      1      
iter:   2  09:24:05  -6.50  -4.05  -145.547923    2      1      
iter:   3  09:25:45  -7.09  -4.24  -145.547879    2      1      
iter:   4  09:27:25  -5.84  -4.30  -145.547959    3      1      
iter:   5  09:29:05  -6.85  -4.62  -145.547925    2      1      
iter:   6  09:30:44  -6.98  -4.73  -145.547896    2      1      
iter:   7  09:32:24  -7.28  -5.06  -145.547906    2      1      
iter:   8  09:34:02  -7.79  -5.14  -145.547904    2      1      

Converged after 8 iterations.

Dipole moment: (1.029819, -7.503438, -0.530076) |e|*Ang

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

Kinetic:       -457.728112
Potential:     +336.852854
External:        +0.000000
XC:             -31.266151
Entropy (-ST):   -0.360939
Local:           +6.773974
--------------------------
Free energy:   -145.728374
Extrapolated:  -145.547904

Fermi level: -5.21184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73039    0.22099
  0   207     -5.62956    0.21886
  0   208     -5.51929    0.21241
  0   209     -5.34577    0.17608

  1   206     -5.53447    0.42747
  1   207     -5.30954    0.32289
  1   208     -5.15632    0.16207
  1   209     -4.98199    0.04056



Forces in eV/Ang:
  0 Cu    0.01457    0.00501    0.08219
  1 Cu   -0.00964   -0.03325   -0.16404
  2 Cu    0.00330   -0.00203    0.06213
  3 Cu    0.03772    0.13393    0.09164
  4 Cu   -0.05888    0.08769   -0.01923
  5 Cu    0.04921   -0.06923   -0.11831
  6 Cu    0.00632   -0.00931   -0.01136
  7 Cu   -0.01414    0.01271   -0.03540
  8 Cu    0.05827   -0.08563    0.00732
  9 Cu   -0.12947    0.09557   -0.07593
 10 Cu    0.01969    0.02640   -0.02154
 11 Cu   -0.05904    0.02471    0.09071
 12 Cu    0.07577   -0.00173    0.02960
 13 Cu   -0.00130    0.11401    0.00937
 14 Cu    0.00092   -0.01806   -0.00900
 15 Cu    0.86219   -0.38936   -0.64179
 16 Cu    0.03818    0.05761    0.03424
 17 Cu    0.03743   -0.01187    0.05726
 18 Cu   -0.00963   -0.01554    0.00407
 19 Cu   -0.01148   -0.48508    0.24300
 20 Cu    0.00458    0.00777    0.04994
 21 Cu    0.09953    0.05973   -0.07706
 22 Cu    0.00825    0.01428    0.00429
 23 Cu    0.02631   -0.03811    0.01192
 24 Cu   -0.08890   -0.00908    0.01794
 25 Cu    0.01807   -0.02482   -0.03812
 26 Cu    0.01151   -0.01754    0.00174
 27 Cu    0.01706   -0.00247   -0.00399
 28 Cu    0.02381   -0.00218    0.06967
 29 Cu   -0.04869   -0.00728   -0.01368
 30 Cu    0.00055   -0.01471    0.03413
 31 Cu   -0.03227    0.06467   -0.03564
 32 Cu   -0.05921   -0.05794    0.06355
 33 Cu    0.00031    0.07702   -0.11560
 34 Cu   -0.01493    0.03068   -0.03529
 35 Cu   -0.01521   -0.13331    0.05503
 36 N     0.05175    0.35682    0.08617
 37 O     0.20152    0.09255    0.07069
 38 C     0.30873    0.53084    0.21103
 39 N    -0.21303    0.08166   -0.20306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797810    2.747035   17.947012    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084738    1.521136   19.902104    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421305    2.093764   18.924923    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180834    0.429636   17.480017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:41:20  -6.02   +inf  -145.547904    2      1      
iter:   2  09:43:00  -7.26  -4.17  -145.547930    2      1      
iter:   3  09:44:40  -7.48  -4.37  -145.547932    2      1      

Converged after 3 iterations.

Dipole moment: (1.030377, -7.503635, -0.529072) |e|*Ang

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

Kinetic:       -457.736970
Potential:     +336.865455
External:        +0.000000
XC:             -31.264629
Entropy (-ST):   -0.360940
Local:           +6.768683
--------------------------
Free energy:   -145.728402
Extrapolated:  -145.547932

Fermi level: -5.21345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73213    0.22099
  0   207     -5.63107    0.21886
  0   208     -5.52138    0.21245
  0   209     -5.34781    0.17624

  1   206     -5.53642    0.42753
  1   207     -5.31084    0.32263
  1   208     -5.15789    0.16203
  1   209     -4.98379    0.04063



Forces in eV/Ang:
  0 Cu    0.01445    0.00518    0.07434
  1 Cu   -0.00955   -0.03319   -0.16980
  2 Cu    0.00332   -0.00188    0.06408
  3 Cu    0.04118    0.13614    0.09882
  4 Cu   -0.05867    0.08748   -0.02732
  5 Cu    0.04888   -0.06915   -0.12364
  6 Cu    0.00654   -0.00917   -0.01006
  7 Cu   -0.01320    0.01255   -0.02863
  8 Cu    0.05840   -0.08555   -0.00074
  9 Cu   -0.12934    0.09537   -0.08097
 10 Cu    0.02018    0.02643   -0.01930
 11 Cu   -0.05890    0.02450    0.09657
 12 Cu    0.07584   -0.00168    0.02172
 13 Cu   -0.00104    0.11416    0.00384
 14 Cu    0.00059   -0.01827   -0.00675
 15 Cu    0.85916   -0.38776   -0.63429
 16 Cu    0.03814    0.05751    0.02674
 17 Cu    0.03745   -0.01200    0.05209
 18 Cu   -0.01020   -0.01556    0.00563
 19 Cu   -0.01226   -0.48759    0.25045
 20 Cu    0.00457    0.00784    0.04201
 21 Cu    0.09938    0.05985   -0.08173
 22 Cu    0.00778    0.01403    0.00584
 23 Cu    0.02647   -0.03837    0.01868
 24 Cu   -0.08886   -0.00913    0.00982
 25 Cu    0.01772   -0.02443   -0.04320
 26 Cu    0.01171   -0.01739    0.00333
 27 Cu    0.01687   -0.00283    0.00250
 28 Cu    0.02367   -0.00233    0.06192
 29 Cu   -0.04822   -0.00746   -0.01893
 30 Cu    0.00094   -0.01495    0.03587
 31 Cu   -0.03167    0.06372   -0.03118
 32 Cu   -0.05931   -0.05788    0.05595
 33 Cu    0.00035    0.07705   -0.12106
 34 Cu   -0.01505    0.03084   -0.03362
 35 Cu   -0.01572   -0.13216    0.05976
 36 N     0.04605    0.34533    0.09590
 37 O     0.19437    0.07998    0.09248
 38 C     0.31417    0.53844    0.19715
 39 N    -0.21257    0.08186   -0.18548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797736    2.746882   17.947104    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084967    1.521233   19.902523    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421614    2.093948   18.924708    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181028    0.429491   17.480326    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.36   +inf  -145.552341    3      1      
iter:   2  09:55:10  -5.77  -3.37  -145.549886    3      1      
iter:   3  09:56:51  -4.98  -3.53  -145.547914    3      1      
iter:   4  09:58:31  -5.33  -4.08  -145.547995    2      1      
iter:   5  10:00:11  -5.93  -4.61  -145.547986    2      1      
iter:   6  10:01:51  -6.37  -4.70  -145.547952    2      1      
iter:   7  10:03:31  -7.14  -4.95  -145.547960    2      1      
iter:   8  10:05:11  -7.19  -4.96  -145.547972    2      1      
iter:   9  10:06:50  -7.55  -5.04  -145.547967    2      1      

Converged after 9 iterations.

Dipole moment: (1.031533, -7.506023, -0.531118) |e|*Ang

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

Kinetic:       -457.699219
Potential:     +336.832021
External:        +0.000000
XC:             -31.265399
Entropy (-ST):   -0.360930
Local:           +6.765094
--------------------------
Free energy:   -145.728432
Extrapolated:  -145.547967

Fermi level: -5.21311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73166    0.22099
  0   207     -5.63090    0.21887
  0   208     -5.52052    0.21240
  0   209     -5.34721    0.17614

  1   206     -5.53578    0.42748
  1   207     -5.31079    0.32287
  1   208     -5.15754    0.16202
  1   209     -4.98328    0.04056



Forces in eV/Ang:
  0 Cu    0.01475    0.00499    0.08239
  1 Cu   -0.00954   -0.03331   -0.16442
  2 Cu    0.00379   -0.00292    0.06206
  3 Cu    0.04147    0.13520    0.09487
  4 Cu   -0.05879    0.08776   -0.01922
  5 Cu    0.04939   -0.06931   -0.11867
  6 Cu    0.00608   -0.00898   -0.01204
  7 Cu   -0.01351    0.01186   -0.03494
  8 Cu    0.05824   -0.08555    0.00741
  9 Cu   -0.12965    0.09579   -0.07616
 10 Cu    0.01957    0.02671   -0.02162
 11 Cu   -0.05956    0.02588    0.09097
 12 Cu    0.07563   -0.00168    0.02978
 13 Cu   -0.00157    0.11406    0.00913
 14 Cu    0.00062   -0.01872   -0.00953
 15 Cu    0.86178   -0.38965   -0.64129
 16 Cu    0.03826    0.05750    0.03437
 17 Cu    0.03741   -0.01197    0.05695
 18 Cu   -0.00938   -0.01535    0.00347
 19 Cu   -0.01221   -0.48644    0.24416
 20 Cu    0.00453    0.00776    0.04998
 21 Cu    0.09963    0.05970   -0.07723
 22 Cu    0.00802    0.01456    0.00360
 23 Cu    0.02605   -0.03739    0.01204
 24 Cu   -0.08892   -0.00913    0.01806
 25 Cu    0.01825   -0.02494   -0.03820
 26 Cu    0.01126   -0.01771    0.00143
 27 Cu    0.01753   -0.00275   -0.00367
 28 Cu    0.02363   -0.00208    0.06985
 29 Cu   -0.04883   -0.00714   -0.01396
 30 Cu    0.00053   -0.01446    0.03342
 31 Cu   -0.03187    0.06466   -0.03674
 32 Cu   -0.05913   -0.05802    0.06362
 33 Cu    0.00039    0.07710   -0.11585
 34 Cu   -0.01451    0.03079   -0.03559
 35 Cu   -0.01456   -0.13199    0.05413
 36 N     0.06062    0.36663    0.07773
 37 O     0.20843    0.10120    0.05759
 38 C     0.29357    0.50479    0.26117
 39 N    -0.21520    0.07870   -0.19617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797793    2.746983   17.947033    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084840    1.521190   19.902278    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421417    2.093825   18.924937    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180886    0.429571   17.480208    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:15:33  -5.40   +inf  -145.548322    3      1      
iter:   2  10:17:13  -6.52  -4.07  -145.548097    2      1      
iter:   3  10:18:54  -6.56  -4.21  -145.547959    2      1      
iter:   4  10:20:33  -6.05  -4.42  -145.547961    2      1      
iter:   5  10:22:14  -6.47  -4.73  -145.547963    2      1      
iter:   6  10:23:54  -7.11  -4.75  -145.547962    2      1      
iter:   7  10:25:33  -7.46  -5.00  -145.547947    2      1      

Converged after 7 iterations.

Dipole moment: (1.030862, -7.504634, -0.530518) |e|*Ang

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

Kinetic:       -457.735751
Potential:     +336.861036
External:        +0.000000
XC:             -31.264495
Entropy (-ST):   -0.360942
Local:           +6.771734
--------------------------
Free energy:   -145.728418
Extrapolated:  -145.547947

Fermi level: -5.21271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73129    0.22099
  0   207     -5.63041    0.21886
  0   208     -5.52021    0.21241
  0   209     -5.34670    0.17610

  1   206     -5.53538    0.42748
  1   207     -5.31039    0.32287
  1   208     -5.15719    0.16207
  1   209     -4.98287    0.04056



Forces in eV/Ang:
  0 Cu    0.01460    0.00505    0.08117
  1 Cu   -0.00962   -0.03321   -0.16503
  2 Cu    0.00312   -0.00200    0.06239
  3 Cu    0.04069    0.13562    0.09409
  4 Cu   -0.05883    0.08765   -0.02035
  5 Cu    0.04922   -0.06923   -0.11912
  6 Cu    0.00633   -0.00931   -0.01100
  7 Cu   -0.01405    0.01255   -0.03429
  8 Cu    0.05827   -0.08560    0.00622
  9 Cu   -0.12947    0.09554   -0.07672
 10 Cu    0.01987    0.02629   -0.02100
 11 Cu   -0.05954    0.02429    0.09162
 12 Cu    0.07575   -0.00169    0.02856
 13 Cu   -0.00129    0.11407    0.00859
 14 Cu    0.00102   -0.01801   -0.00844
 15 Cu    0.86113   -0.38824   -0.64122
 16 Cu    0.03817    0.05758    0.03327
 17 Cu    0.03744   -0.01190    0.05644
 18 Cu   -0.00969   -0.01525    0.00421
 19 Cu   -0.01173   -0.48661    0.24370
 20 Cu    0.00463    0.00777    0.04882
 21 Cu    0.09954    0.05971   -0.07765
 22 Cu    0.00839    0.01414    0.00476
 23 Cu    0.02695   -0.03819    0.01268
 24 Cu   -0.08892   -0.00910    0.01677
 25 Cu    0.01803   -0.02477   -0.03896
 26 Cu    0.01155   -0.01754    0.00182
 27 Cu    0.01676   -0.00257   -0.00334
 28 Cu    0.02378   -0.00222    0.06863
 29 Cu   -0.04866   -0.00730   -0.01431
 30 Cu    0.00061   -0.01485    0.03447
 31 Cu   -0.03261    0.06593   -0.03525
 32 Cu   -0.05926   -0.05794    0.06256
 33 Cu    0.00032    0.07699   -0.11647
 34 Cu   -0.01526    0.03062   -0.03527
 35 Cu   -0.01498   -0.13430    0.05594
 36 N     0.05732    0.36938    0.06811
 37 O     0.20125    0.09845    0.04968
 38 C     0.29727    0.51910    0.23282
 39 N    -0.21881    0.08508   -0.20964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797832    2.747049   17.946910    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084659    1.521140   19.902038    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421297    2.093891   18.924879    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180723    0.429640   17.480025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:46  -6.19   +inf  -145.548009    2      1      
iter:   2  10:37:26  -7.14  -4.87  -145.547995    2      1      
iter:   3  10:39:07  -7.33  -4.96  -145.547964    2      1      
iter:   4  10:40:47  -7.47  -5.26  -145.547965    2      1      

Converged after 4 iterations.

Dipole moment: (1.030226, -7.503789, -0.529753) |e|*Ang

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

Kinetic:       -457.721374
Potential:     +336.850371
External:        +0.000000
XC:             -31.266023
Entropy (-ST):   -0.360941
Local:           +6.769531
--------------------------
Free energy:   -145.728436
Extrapolated:  -145.547965

Fermi level: -5.21190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73052    0.22099
  0   207     -5.62963    0.21886
  0   208     -5.51939    0.21241
  0   209     -5.34587    0.17610

  1   206     -5.53458    0.42748
  1   207     -5.30955    0.32286
  1   208     -5.15638    0.16207
  1   209     -4.98208    0.04057



Forces in eV/Ang:
  0 Cu    0.01463    0.00502    0.08084
  1 Cu   -0.00956   -0.03317   -0.16486
  2 Cu    0.00332   -0.00207    0.06264
  3 Cu    0.03742    0.13442    0.09308
  4 Cu   -0.05885    0.08769   -0.02060
  5 Cu    0.04930   -0.06926   -0.11902
  6 Cu    0.00628   -0.00927   -0.01095
  7 Cu   -0.01385    0.01249   -0.03331
  8 Cu    0.05826   -0.08561    0.00591
  9 Cu   -0.12947    0.09561   -0.07667
 10 Cu    0.01987    0.02636   -0.02091
 11 Cu   -0.05915    0.02465    0.09218
 12 Cu    0.07575   -0.00167    0.02826
 13 Cu   -0.00134    0.11410    0.00871
 14 Cu    0.00103   -0.01803   -0.00851
 15 Cu    0.86130   -0.38851   -0.63975
 16 Cu    0.03821    0.05760    0.03294
 17 Cu    0.03744   -0.01193    0.05665
 18 Cu   -0.00952   -0.01537    0.00439
 19 Cu   -0.01208   -0.48620    0.24503
 20 Cu    0.00463    0.00776    0.04860
 21 Cu    0.09954    0.05972   -0.07758
 22 Cu    0.00830    0.01425    0.00492
 23 Cu    0.02650   -0.03799    0.01377
 24 Cu   -0.08894   -0.00910    0.01654
 25 Cu    0.01802   -0.02479   -0.03891
 26 Cu    0.01135   -0.01750    0.00202
 27 Cu    0.01684   -0.00258   -0.00216
 28 Cu    0.02375   -0.00220    0.06842
 29 Cu   -0.04874   -0.00731   -0.01425
 30 Cu    0.00051   -0.01494    0.03459
 31 Cu   -0.03157    0.06442   -0.03511
 32 Cu   -0.05924   -0.05797    0.06223
 33 Cu    0.00030    0.07697   -0.11635
 34 Cu   -0.01520    0.03060   -0.03508
 35 Cu   -0.01532   -0.13270    0.05602
 36 N     0.04779    0.35167    0.09347
 37 O     0.19067    0.08438    0.07812
 38 C     0.30555    0.53344    0.20671
 39 N    -0.21509    0.08475   -0.20474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797829    2.747023   17.946905    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084690    1.521177   19.902142    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421345    2.093922   18.924938    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180748    0.429595   17.480127    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:53:08  -6.37   +inf  -145.547913    2      1      
iter:   2  10:54:43  -7.30  -4.34  -145.547976    2      1      
iter:   3  10:56:21  -7.59  -4.73  -145.548006    2      1      

Converged after 3 iterations.

Dipole moment: (1.030413, -7.504893, -0.529321) |e|*Ang

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

Kinetic:       -457.734769
Potential:     +336.862670
External:        +0.000000
XC:             -31.262733
Entropy (-ST):   -0.360913
Local:           +6.767283
--------------------------
Free energy:   -145.728463
Extrapolated:  -145.548006

Fermi level: -5.21117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72967    0.22098
  0   207     -5.62894    0.21887
  0   208     -5.51862    0.21241
  0   209     -5.34522    0.17613

  1   206     -5.53381    0.42747
  1   207     -5.30884    0.32286
  1   208     -5.15563    0.16205
  1   209     -4.98133    0.04056



Forces in eV/Ang:
  0 Cu    0.01438    0.00511    0.08253
  1 Cu   -0.00988   -0.03324   -0.16471
  2 Cu    0.00299   -0.00197    0.06151
  3 Cu    0.03891    0.13400    0.09207
  4 Cu   -0.05888    0.08766   -0.01901
  5 Cu    0.04893   -0.06927   -0.11864
  6 Cu    0.00646   -0.00946   -0.01197
  7 Cu   -0.01381    0.01283   -0.03608
  8 Cu    0.05842   -0.08571    0.00747
  9 Cu   -0.12944    0.09534   -0.07628
 10 Cu    0.01956    0.02622   -0.02227
 11 Cu   -0.05912    0.02470    0.09080
 12 Cu    0.07586   -0.00181    0.02974
 13 Cu   -0.00109    0.11396    0.00874
 14 Cu    0.00054   -0.01820   -0.00991
 15 Cu    0.86052   -0.38888   -0.63963
 16 Cu    0.03804    0.05762    0.03452
 17 Cu    0.03735   -0.01186    0.05673
 18 Cu   -0.01011   -0.01548    0.00350
 19 Cu   -0.01106   -0.48485    0.24392
 20 Cu    0.00449    0.00776    0.05003
 21 Cu    0.09944    0.05978   -0.07737
 22 Cu    0.00830    0.01402    0.00356
 23 Cu    0.02633   -0.03821    0.01148
 24 Cu   -0.08881   -0.00904    0.01800
 25 Cu    0.01807   -0.02461   -0.03824
 26 Cu    0.01194   -0.01739    0.00138
 27 Cu    0.01722   -0.00289   -0.00454
 28 Cu    0.02395   -0.00221    0.06978
 29 Cu   -0.04828   -0.00734   -0.01408
 30 Cu    0.00093   -0.01451    0.03342
 31 Cu   -0.03218    0.06512   -0.03561
 32 Cu   -0.05925   -0.05784    0.06372
 33 Cu    0.00039    0.07715   -0.11611
 34 Cu   -0.01477    0.03093   -0.03593
 35 Cu   -0.01504   -0.13349    0.05463
 36 N     0.05462    0.35727    0.09475
 37 O     0.20581    0.09457    0.07811
 38 C     0.31715    0.53690    0.20735
 39 N    -0.20751    0.07626   -0.18908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797993    2.746893   17.947177    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085599    1.521903   19.903080    ( 0.0000,  0.0000,  0.0000)
  38 C      2.422225    2.094153   18.925236    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181553    0.428818   17.481573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:02  -4.72   +inf  -145.548063    3      1      
iter:   2  11:11:41  -5.75  -3.98  -145.548095    2      1      
iter:   3  11:13:22  -5.94  -4.11  -145.548166    2      1      
iter:   4  11:15:02  -5.73  -4.37  -145.548190    2      1      
iter:   5  11:16:42  -6.87  -4.64  -145.548168    2      1      
iter:   6  11:18:23  -6.71  -4.64  -145.548190    2      1      
iter:   7  11:20:03  -6.93  -4.91  -145.548188    2      1      
iter:   8  11:21:43  -7.50  -4.98  -145.548193    2      1      

Converged after 8 iterations.

Dipole moment: (1.038119, -7.517260, -0.531129) |e|*Ang

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

Kinetic:       -457.730119
Potential:     +336.853149
External:        +0.000000
XC:             -31.257531
Entropy (-ST):   -0.360930
Local:           +6.766773
--------------------------
Free energy:   -145.728659
Extrapolated:  -145.548193

Fermi level: -5.21340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73191    0.22098
  0   207     -5.63104    0.21886
  0   208     -5.52080    0.21240
  0   209     -5.34735    0.17609

  1   206     -5.53601    0.42747
  1   207     -5.31121    0.32299
  1   208     -5.15781    0.16200
  1   209     -4.98345    0.04052



Forces in eV/Ang:
  0 Cu    0.01453    0.00509    0.08184
  1 Cu   -0.00971   -0.03322   -0.16472
  2 Cu    0.00412   -0.00290    0.06386
  3 Cu    0.05230    0.14047    0.10152
  4 Cu   -0.05878    0.08765   -0.01973
  5 Cu    0.04911   -0.06925   -0.11909
  6 Cu    0.00638   -0.00942   -0.01217
  7 Cu   -0.01141    0.01101   -0.03557
  8 Cu    0.05831   -0.08559    0.00689
  9 Cu   -0.12948    0.09548   -0.07654
 10 Cu    0.01937    0.02747   -0.02049
 11 Cu   -0.05967    0.02681    0.09082
 12 Cu    0.07571   -0.00171    0.02920
 13 Cu   -0.00122    0.11404    0.00855
 14 Cu   -0.00028   -0.01868   -0.00830
 15 Cu    0.85814   -0.38778   -0.64147
 16 Cu    0.03813    0.05749    0.03383
 17 Cu    0.03735   -0.01188    0.05647
 18 Cu   -0.00988   -0.01604    0.00400
 19 Cu   -0.01122   -0.48807    0.24686
 20 Cu    0.00447    0.00775    0.04938
 21 Cu    0.09954    0.05974   -0.07770
 22 Cu    0.00803    0.01435    0.00333
 23 Cu    0.02640   -0.03921    0.01172
 24 Cu   -0.08882   -0.00907    0.01741
 25 Cu    0.01808   -0.02473   -0.03855
 26 Cu    0.01175   -0.01749    0.00163
 27 Cu    0.01875   -0.00235   -0.00455
 28 Cu    0.02375   -0.00216    0.06923
 29 Cu   -0.04849   -0.00731   -0.01443
 30 Cu    0.00074   -0.01455    0.03370
 31 Cu   -0.03340    0.06463   -0.03648
 32 Cu   -0.05916   -0.05788    0.06309
 33 Cu    0.00031    0.07712   -0.11630
 34 Cu   -0.01419    0.03121   -0.03504
 35 Cu   -0.01464   -0.13277    0.05435
 36 N     0.05860    0.36171    0.08099
 37 O     0.21363    0.09945    0.06889
 38 C     0.30348    0.51859    0.24731
 39 N    -0.21790    0.07779   -0.19728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797845    2.746956   17.947022    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084790    1.521268   19.902365    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421501    2.094030   18.924964    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180862    0.429461   17.480377    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.96   +inf  -145.548953    2      1      
iter:   2  11:35:31  -5.91  -3.85  -145.548275    2      1      
iter:   3  11:37:10  -6.33  -4.25  -145.548069    2      1      
iter:   4  11:38:50  -6.22  -4.47  -145.548085    2      1      
iter:   5  11:40:30  -6.54  -4.59  -145.548077    2      1      
iter:   6  11:42:10  -6.82  -4.60  -145.548062    2      1      
iter:   7  11:43:37  -6.96  -4.99  -145.548052    2      1      
iter:   8  11:45:03  -7.08  -5.03  -145.548035    2      1      
iter:   9  11:46:28  -7.63  -5.10  -145.548035    2      1      

Converged after 9 iterations.

Dipole moment: (1.031996, -7.506615, -0.530529) |e|*Ang

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

Kinetic:       -457.756648
Potential:     +336.880106
External:        +0.000000
XC:             -31.261023
Entropy (-ST):   -0.360958
Local:           +6.770009
--------------------------
Free energy:   -145.728514
Extrapolated:  -145.548035

Fermi level: -5.21296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73160    0.22099
  0   207     -5.63065    0.21886
  0   208     -5.52042    0.21241
  0   209     -5.34688    0.17608

  1   206     -5.53562    0.42748
  1   207     -5.31065    0.32289
  1   208     -5.15745    0.16209
  1   209     -4.98312    0.04056



Forces in eV/Ang:
  0 Cu    0.01464    0.00503    0.08041
  1 Cu   -0.00957   -0.03313   -0.16525
  2 Cu    0.00252   -0.00130    0.06110
  3 Cu    0.04019    0.13456    0.09641
  4 Cu   -0.05888    0.08764   -0.02111
  5 Cu    0.04934   -0.06928   -0.11925
  6 Cu    0.00637   -0.00943   -0.01058
  7 Cu   -0.01604    0.01392   -0.03271
  8 Cu    0.05822   -0.08561    0.00543
  9 Cu   -0.12945    0.09560   -0.07708
 10 Cu    0.02002    0.02550   -0.02187
 11 Cu   -0.05930    0.02321    0.09381
 12 Cu    0.07578   -0.00164    0.02782
 13 Cu   -0.00130    0.11414    0.00839
 14 Cu    0.00179   -0.01731   -0.00895
 15 Cu    0.86178   -0.38846   -0.63724
 16 Cu    0.03822    0.05763    0.03254
 17 Cu    0.03741   -0.01194    0.05637
 18 Cu   -0.00949   -0.01516    0.00456
 19 Cu   -0.01110   -0.48627    0.24532
 20 Cu    0.00476    0.00778    0.04812
 21 Cu    0.09956    0.05970   -0.07784
 22 Cu    0.00866    0.01403    0.00529
 23 Cu    0.02706   -0.03773    0.01463
 24 Cu   -0.08900   -0.00912    0.01595
 25 Cu    0.01798   -0.02475   -0.03936
 26 Cu    0.01140   -0.01746    0.00203
 27 Cu    0.01562   -0.00264   -0.00120
 28 Cu    0.02377   -0.00226    0.06791
 29 Cu   -0.04873   -0.00738   -0.01444
 30 Cu    0.00035   -0.01518    0.03506
 31 Cu   -0.03095    0.06548   -0.03413
 32 Cu   -0.05933   -0.05799    0.06182
 33 Cu    0.00028    0.07698   -0.11669
 34 Cu   -0.01571    0.03036   -0.03540
 35 Cu   -0.01524   -0.13363    0.05665
 36 N     0.05122    0.36671    0.07297
 37 O     0.19473    0.09098    0.05045
 38 C     0.29293    0.51590    0.23143
 39 N    -0.22206    0.09077   -0.21789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797760    2.747000   17.946882    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084592    1.521113   19.902238    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421333    2.094001   18.924963    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180652    0.429659   17.480140    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.72   +inf  -145.548160    2      1      
iter:   2  11:57:00  -6.84  -4.32  -145.548158    2      1      
iter:   3  11:58:26  -7.50  -4.39  -145.548143    2      1      

Converged after 3 iterations.

Dipole moment: (1.031001, -7.502591, -0.529031) |e|*Ang

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

Kinetic:       -457.670404
Potential:     +336.804315
External:        +0.000000
XC:             -31.269395
Entropy (-ST):   -0.360773
Local:           +6.767727
--------------------------
Free energy:   -145.728530
Extrapolated:  -145.548143

Fermi level: -5.20984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72825    0.22098
  0   207     -5.62780    0.21887
  0   208     -5.51739    0.21242
  0   209     -5.34443    0.17632

  1   206     -5.53259    0.42749
  1   207     -5.30740    0.32277
  1   208     -5.15413    0.16188
  1   209     -4.98008    0.04059



Forces in eV/Ang:
  0 Cu    0.01440    0.00504    0.08636
  1 Cu   -0.00994   -0.03363   -0.16327
  2 Cu    0.00526   -0.00516    0.06311
  3 Cu    0.04694    0.14001    0.09039
  4 Cu   -0.05876    0.08802   -0.01532
  5 Cu    0.04868   -0.06948   -0.11723
  6 Cu    0.00618   -0.00869   -0.01528
  7 Cu   -0.00696    0.00766   -0.04289
  8 Cu    0.05877   -0.08570    0.01122
  9 Cu   -0.12973    0.09560   -0.07449
 10 Cu    0.01873    0.02911   -0.02238
 11 Cu   -0.05860    0.03058    0.08198
 12 Cu    0.07565   -0.00212    0.03345
 13 Cu   -0.00148    0.11359    0.00997
 14 Cu   -0.00228   -0.02151   -0.01191
 15 Cu    0.84751   -0.38698   -0.64473
 16 Cu    0.03793    0.05753    0.03800
 17 Cu    0.03739   -0.01211    0.05768
 18 Cu   -0.01041   -0.01595    0.00016
 19 Cu   -0.01566   -0.49290    0.23958
 20 Cu    0.00392    0.00764    0.05392
 21 Cu    0.09931    0.06007   -0.07617
 22 Cu    0.00650    0.01514    0.00054
 23 Cu    0.02473   -0.03796    0.00326
 24 Cu   -0.08861   -0.00903    0.02211
 25 Cu    0.01855   -0.02473   -0.03593
 26 Cu    0.01198   -0.01794   -0.00048
 27 Cu    0.02097   -0.00314   -0.01231
 28 Cu    0.02391   -0.00194    0.07339
 29 Cu   -0.04803   -0.00694   -0.01337
 30 Cu    0.00156   -0.01294    0.02933
 31 Cu   -0.03414    0.06335   -0.04249
 32 Cu   -0.05898   -0.05781    0.06734
 33 Cu    0.00086    0.07752   -0.11476
 34 Cu   -0.01219    0.03232   -0.03750
 35 Cu   -0.01460   -0.13092    0.04927
 36 N     0.04604    0.35305    0.10553
 37 O     0.19589    0.09096    0.06328
 38 C     0.29432    0.51706    0.22504
 39 N    -0.21932    0.08604   -0.20085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797628    2.746944   17.947144    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084449    1.521030   19.902211    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421176    2.093987   18.925104    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180452    0.429785   17.480076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:08:13  -4.30   +inf  -145.551054    3      1      
iter:   2  12:09:56  -5.58  -3.56  -145.549523    2      1      
iter:   3  12:11:39  -6.21  -3.64  -145.548938    2      1      
iter:   4  12:13:19  -4.55  -3.70  -145.548161    3      1      
iter:   5  12:14:59  -5.60  -4.34  -145.548062    2      1      
iter:   6  12:16:39  -6.39  -4.62  -145.548027    2      1      
iter:   7  12:18:18  -6.75  -4.92  -145.548034    2      1      
iter:   8  12:19:57  -6.79  -4.96  -145.548009    2      1      
iter:   9  12:21:36  -7.49  -5.40  -145.548010    2      1      

Converged after 9 iterations.

Dipole moment: (1.028627, -7.501294, -0.530234) |e|*Ang

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

Kinetic:       -457.667679
Potential:     +336.799574
External:        +0.000000
XC:             -31.270244
Entropy (-ST):   -0.360958
Local:           +6.770818
--------------------------
Free energy:   -145.728489
Extrapolated:  -145.548010

Fermi level: -5.21244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73107    0.22099
  0   207     -5.63016    0.21886
  0   208     -5.51989    0.21241
  0   209     -5.34643    0.17611

  1   206     -5.53507    0.42747
  1   207     -5.31008    0.32284
  1   208     -5.15695    0.16211
  1   209     -4.98264    0.04058



Forces in eV/Ang:
  0 Cu    0.01456    0.00505    0.08131
  1 Cu   -0.00969   -0.03316   -0.16476
  2 Cu    0.00296   -0.00166    0.06201
  3 Cu    0.03617    0.13294    0.09105
  4 Cu   -0.05887    0.08765   -0.02017
  5 Cu    0.04920   -0.06929   -0.11881
  6 Cu    0.00642   -0.00939   -0.01107
  7 Cu   -0.01459    0.01306   -0.03461
  8 Cu    0.05830   -0.08562    0.00638
  9 Cu   -0.12941    0.09551   -0.07652
 10 Cu    0.01985    0.02604   -0.02131
 11 Cu   -0.05915    0.02445    0.09162
 12 Cu    0.07579   -0.00170    0.02870
 13 Cu   -0.00124    0.11406    0.00879
 14 Cu    0.00110   -0.01767   -0.00879
 15 Cu    0.85835   -0.38812   -0.63800
 16 Cu    0.03816    0.05758    0.03334
 17 Cu    0.03739   -0.01191    0.05667
 18 Cu   -0.00966   -0.01534    0.00449
 19 Cu   -0.01197   -0.48573    0.24423
 20 Cu    0.00461    0.00777    0.04901
 21 Cu    0.09951    0.05971   -0.07745
 22 Cu    0.00856    0.01393    0.00475
 23 Cu    0.02642   -0.03778    0.01250
 24 Cu   -0.08892   -0.00906    0.01692
 25 Cu    0.01804   -0.02470   -0.03873
 26 Cu    0.01153   -0.01738    0.00204
 27 Cu    0.01641   -0.00270   -0.00339
 28 Cu    0.02381   -0.00225    0.06875
 29 Cu   -0.04856   -0.00737   -0.01409
 30 Cu    0.00053   -0.01503    0.03482
 31 Cu   -0.03194    0.06482   -0.03461
 32 Cu   -0.05925   -0.05792    0.06262
 33 Cu    0.00029    0.07703   -0.11622
 34 Cu   -0.01542    0.03053   -0.03539
 35 Cu   -0.01504   -0.13246    0.05533
 36 N     0.05388    0.35921    0.09357
 37 O     0.19960    0.09234    0.07083
 38 C     0.30584    0.52670    0.21792
 39 N    -0.20658    0.08076   -0.20307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797520    2.746862   17.947574    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084318    1.520981   19.902365    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421084    2.094031   18.925352    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180352    0.429803   17.480132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.89   +inf  -145.548045    2      1      
iter:   2  12:27:29  -6.90  -4.59  -145.548075    2      1      
iter:   3  12:29:13  -7.58  -4.80  -145.548076    2      1      

Converged after 3 iterations.

Dipole moment: (1.028454, -7.500863, -0.530307) |e|*Ang

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

Kinetic:       -457.838971
Potential:     +336.954689
External:        +0.000000
XC:             -31.254538
Entropy (-ST):   -0.360931
Local:           +6.771209
--------------------------
Free energy:   -145.728541
Extrapolated:  -145.548076

Fermi level: -5.21276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73121    0.22098
  0   207     -5.63045    0.21886
  0   208     -5.52021    0.21241
  0   209     -5.34705    0.17621

  1   206     -5.53547    0.42748
  1   207     -5.31024    0.32270
  1   208     -5.15719    0.16202
  1   209     -4.98310    0.04062



Forces in eV/Ang:
  0 Cu    0.01469    0.00497    0.08184
  1 Cu   -0.00948   -0.03354   -0.16522
  2 Cu    0.00441   -0.00395    0.06187
  3 Cu    0.03797    0.13521    0.09245
  4 Cu   -0.05869    0.08778   -0.02015
  5 Cu    0.04933   -0.06933   -0.11948
  6 Cu    0.00618   -0.00867   -0.01331
  7 Cu   -0.01149    0.01039   -0.03342
  8 Cu    0.05836   -0.08545    0.00655
  9 Cu   -0.12977    0.09596   -0.07671
 10 Cu    0.01943    0.02770   -0.02242
 11 Cu   -0.05911    0.02653    0.09127
 12 Cu    0.07560   -0.00182    0.02898
 13 Cu   -0.00171    0.11393    0.00823
 14 Cu   -0.00024   -0.01981   -0.01065
 15 Cu    0.85389   -0.38624   -0.63579
 16 Cu    0.03827    0.05750    0.03374
 17 Cu    0.03746   -0.01206    0.05600
 18 Cu   -0.00947   -0.01567    0.00213
 19 Cu   -0.01395   -0.48775    0.24683
 20 Cu    0.00437    0.00782    0.04913
 21 Cu    0.09959    0.05981   -0.07801
 22 Cu    0.00723    0.01522    0.00270
 23 Cu    0.02635   -0.03763    0.01347
 24 Cu   -0.08885   -0.00922    0.01733
 25 Cu    0.01829   -0.02499   -0.03837
 26 Cu    0.01120   -0.01811    0.00090
 27 Cu    0.01803   -0.00279   -0.00242
 28 Cu    0.02351   -0.00201    0.06901
 29 Cu   -0.04878   -0.00703   -0.01507
 30 Cu    0.00064   -0.01395    0.03156
 31 Cu   -0.03335    0.06325   -0.03238
 32 Cu   -0.05907   -0.05800    0.06294
 33 Cu    0.00057    0.07724   -0.11663
 34 Cu   -0.01367    0.03134   -0.03651
 35 Cu   -0.01582   -0.13023    0.05641
 36 N     0.05359    0.37144    0.10238
 37 O     0.19750    0.09404    0.07595
 38 C     0.30533    0.53340    0.22002
 39 N    -0.20647    0.07842   -0.19199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.796853    2.746600   17.950642    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083334    1.520672   19.903463    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420410    2.094379   18.926989    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179768    0.429785   17.480783    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:10  -4.27   +inf  -145.549880    3      1      
iter:   2  12:44:53  -5.25  -3.67  -145.548626    2      1      
iter:   3  12:46:37  -5.89  -3.92  -145.548416    2      1      
iter:   4  12:48:21  -5.20  -3.99  -145.548220    2      1      
iter:   5  12:50:05  -6.04  -4.46  -145.548168    2      1      
iter:   6  12:51:48  -6.34  -4.52  -145.548162    2      1      
iter:   7  12:53:31  -6.36  -4.74  -145.548209    2      1      
iter:   8  12:55:14  -6.96  -4.80  -145.548186    2      1      
iter:   9  12:56:58  -7.09  -4.81  -145.548185    2      1      
iter:  10  12:58:40  -6.92  -4.79  -145.548201    2      1      
iter:  11  13:00:21  -7.57  -5.17  -145.548194    2      1      

Converged after 11 iterations.

Dipole moment: (1.028164, -7.499802, -0.533772) |e|*Ang

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

Kinetic:       -457.584119
Potential:     +336.733954
External:        +0.000000
XC:             -31.288583
Entropy (-ST):   -0.361054
Local:           +6.771081
--------------------------
Free energy:   -145.728721
Extrapolated:  -145.548194

Fermi level: -5.21637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73505    0.22099
  0   207     -5.63426    0.21887
  0   208     -5.52359    0.21238
  0   209     -5.35079    0.17626

  1   206     -5.53898    0.42747
  1   207     -5.31379    0.32264
  1   208     -5.16098    0.16220
  1   209     -4.98680    0.04066



Forces in eV/Ang:
  0 Cu    0.01441    0.00511    0.08186
  1 Cu   -0.00967   -0.03323   -0.16524
  2 Cu    0.00283   -0.00243    0.06226
  3 Cu    0.03771    0.13438    0.09076
  4 Cu   -0.05902    0.08762   -0.01976
  5 Cu    0.04892   -0.06908   -0.11913
  6 Cu    0.00662   -0.00906   -0.01227
  7 Cu   -0.01319    0.01218   -0.03398
  8 Cu    0.05840   -0.08574    0.00676
  9 Cu   -0.12929    0.09536   -0.07670
 10 Cu    0.02000    0.02672   -0.02151
 11 Cu   -0.05920    0.02524    0.09231
 12 Cu    0.07591   -0.00182    0.02903
 13 Cu   -0.00102    0.11399    0.00839
 14 Cu    0.00043   -0.01852   -0.00823
 15 Cu    0.84382   -0.38154   -0.62796
 16 Cu    0.03803    0.05758    0.03374
 17 Cu    0.03746   -0.01186    0.05590
 18 Cu   -0.01021   -0.01522    0.00424
 19 Cu   -0.00670   -0.48734    0.24893
 20 Cu    0.00461    0.00791    0.04946
 21 Cu    0.09927    0.05976   -0.07785
 22 Cu    0.00811    0.01374    0.00391
 23 Cu    0.02621   -0.03782    0.01272
 24 Cu   -0.08890   -0.00906    0.01731
 25 Cu    0.01781   -0.02451   -0.03874
 26 Cu    0.01213   -0.01774    0.00126
 27 Cu    0.01653   -0.00253   -0.00286
 28 Cu    0.02406   -0.00225    0.06900
 29 Cu   -0.04835   -0.00740   -0.01449
 30 Cu    0.00079   -0.01497    0.03430
 31 Cu   -0.04740    0.07056   -0.01944
 32 Cu   -0.05932   -0.05781    0.06297
 33 Cu    0.00044    0.07692   -0.11650
 34 Cu   -0.01515    0.03147   -0.03629
 35 Cu   -0.01465   -0.13752    0.05653
 36 N     0.08287    0.41221   -0.02065
 37 O     0.19736    0.07361    0.08974
 38 C     0.28328    0.47030    0.28828
 39 N    -0.18226    0.07870   -0.21952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797436    2.746855   17.948000    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084160    1.520872   19.902684    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420971    2.094031   18.925694    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180318    0.429806   17.480207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:05:59  -4.50   +inf  -145.548317    3      1      
iter:   2  13:07:41  -5.46  -4.18  -145.548283    2      1      
iter:   3  13:09:24  -6.00  -4.23  -145.548201    2      1      
iter:   4  13:11:08  -5.92  -4.36  -145.548159    2      1      
iter:   5  13:12:51  -6.43  -4.56  -145.548139    2      1      
iter:   6  13:14:34  -6.47  -4.57  -145.548090    2      1      
iter:   7  13:16:17  -7.02  -4.77  -145.548100    2      1      
iter:   8  13:18:00  -6.19  -4.79  -145.548122    2      1      
iter:   9  13:19:44  -6.76  -4.82  -145.548093    2      1      
iter:  10  13:21:25  -7.13  -5.01  -145.548089    2      1      
iter:  11  13:23:06  -7.01  -5.12  -145.548081    2      1      
iter:  12  13:24:44  -7.50  -5.18  -145.548077    2      1      

Converged after 12 iterations.

Dipole moment: (1.028404, -7.500617, -0.531256) |e|*Ang

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

Kinetic:       -457.697923
Potential:     +336.834643
External:        +0.000000
XC:             -31.269002
Entropy (-ST):   -0.360988
Local:           +6.764699
--------------------------
Free energy:   -145.728571
Extrapolated:  -145.548077

Fermi level: -5.21345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73203    0.22099
  0   207     -5.63120    0.21887
  0   208     -5.52080    0.21240
  0   209     -5.34751    0.17613

  1   206     -5.53605    0.42747
  1   207     -5.31104    0.32280
  1   208     -5.15799    0.16213
  1   209     -4.98371    0.04060



Forces in eV/Ang:
  0 Cu    0.01449    0.00506    0.08158
  1 Cu   -0.00971   -0.03319   -0.16454
  2 Cu    0.00288   -0.00193    0.06199
  3 Cu    0.03594    0.13381    0.09192
  4 Cu   -0.05895    0.08773   -0.01981
  5 Cu    0.04899   -0.06913   -0.11868
  6 Cu    0.00642   -0.00938   -0.01136
  7 Cu   -0.01349    0.01244   -0.03417
  8 Cu    0.05838   -0.08571    0.00662
  9 Cu   -0.12935    0.09535   -0.07633
 10 Cu    0.01979    0.02616   -0.02159
 11 Cu   -0.05881    0.02472    0.09116
 12 Cu    0.07583   -0.00177    0.02902
 13 Cu   -0.00109    0.11400    0.00901
 14 Cu    0.00090   -0.01811   -0.00957
 15 Cu    0.85626   -0.38717   -0.63680
 16 Cu    0.03808    0.05761    0.03367
 17 Cu    0.03743   -0.01186    0.05678
 18 Cu   -0.01003   -0.01529    0.00374
 19 Cu   -0.01333   -0.48607    0.24613
 20 Cu    0.00454    0.00776    0.04928
 21 Cu    0.09939    0.05977   -0.07728
 22 Cu    0.00836    0.01397    0.00434
 23 Cu    0.02656   -0.03831    0.01294
 24 Cu   -0.08892   -0.00905    0.01725
 25 Cu    0.01791   -0.02465   -0.03863
 26 Cu    0.01189   -0.01755    0.00136
 27 Cu    0.01724   -0.00272   -0.00326
 28 Cu    0.02397   -0.00224    0.06900
 29 Cu   -0.04842   -0.00736   -0.01392
 30 Cu    0.00087   -0.01471    0.03378
 31 Cu   -0.03291    0.06510   -0.03333
 32 Cu   -0.05926   -0.05787    0.06289
 33 Cu    0.00034    0.07699   -0.11606
 34 Cu   -0.01513    0.03084   -0.03548
 35 Cu   -0.01582   -0.13194    0.05608
 36 N     0.05647    0.36873    0.07299
 37 O     0.20319    0.09257    0.07234
 38 C     0.29956    0.51416    0.23677
 39 N    -0.20112    0.08051   -0.20314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797485    2.746784   17.947514    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084445    1.520943   19.902624    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421113    2.093931   18.925516    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180491    0.429831   17.480106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:53  -5.79   +inf  -145.548118    2      1      
iter:   2  13:30:36  -6.76  -4.48  -145.548082    2      1      
iter:   3  13:32:19  -6.92  -4.57  -145.548032    2      1      
iter:   4  13:34:02  -7.01  -4.88  -145.548037    2      1      
iter:   5  13:35:45  -7.48  -4.99  -145.548036    1      1      

Converged after 5 iterations.

Dipole moment: (1.028046, -7.500367, -0.530529) |e|*Ang

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

Kinetic:       -457.769619
Potential:     +336.895793
External:        +0.000000
XC:             -31.260716
Entropy (-ST):   -0.360947
Local:           +6.766980
--------------------------
Free energy:   -145.728509
Extrapolated:  -145.548036

Fermi level: -5.21227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73082    0.22099
  0   207     -5.63004    0.21887
  0   208     -5.51964    0.21240
  0   209     -5.34632    0.17613

  1   206     -5.53488    0.42747
  1   207     -5.30994    0.32287
  1   208     -5.15678    0.16210
  1   209     -4.98248    0.04058



Forces in eV/Ang:
  0 Cu    0.01451    0.00506    0.08238
  1 Cu   -0.00978   -0.03320   -0.16421
  2 Cu    0.00292   -0.00201    0.06274
  3 Cu    0.03754    0.13399    0.09057
  4 Cu   -0.05892    0.08767   -0.01905
  5 Cu    0.04910   -0.06917   -0.11824
  6 Cu    0.00652   -0.00945   -0.01099
  7 Cu   -0.01435    0.01288   -0.03475
  8 Cu    0.05834   -0.08567    0.00744
  9 Cu   -0.12933    0.09540   -0.07598
 10 Cu    0.01965    0.02643   -0.02067
 11 Cu   -0.05955    0.02407    0.09161
 12 Cu    0.07585   -0.00179    0.02968
 13 Cu   -0.00108    0.11393    0.00937
 14 Cu    0.00070   -0.01779   -0.00754
 15 Cu    0.85764   -0.38663   -0.63768
 16 Cu    0.03807    0.05763    0.03436
 17 Cu    0.03736   -0.01178    0.05726
 18 Cu   -0.00977   -0.01521    0.00494
 19 Cu   -0.00851   -0.48533    0.24396
 20 Cu    0.00462    0.00782    0.05007
 21 Cu    0.09946    0.05974   -0.07688
 22 Cu    0.00871    0.01377    0.00467
 23 Cu    0.02647   -0.03802    0.01247
 24 Cu   -0.08893   -0.00910    0.01802
 25 Cu    0.01800   -0.02476   -0.03812
 26 Cu    0.01211   -0.01762    0.00185
 27 Cu    0.01694   -0.00265   -0.00325
 28 Cu    0.02393   -0.00223    0.06975
 29 Cu   -0.04848   -0.00735   -0.01349
 30 Cu    0.00048   -0.01484    0.03527
 31 Cu   -0.03638    0.06687   -0.03271
 32 Cu   -0.05931   -0.05787    0.06368
 33 Cu    0.00026    0.07702   -0.11563
 34 Cu   -0.01528    0.03084   -0.03493
 35 Cu   -0.01467   -0.13617    0.05445
 36 N     0.06132    0.35998    0.05899
 37 O     0.20861    0.08698    0.07457
 38 C     0.30740    0.51095    0.22323
 39 N    -0.19890    0.07865   -0.20889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797650    2.746596   17.946585    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084935    1.520828   19.902784    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421443    2.093719   18.925354    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180720    0.429852   17.479781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.25   +inf  -145.548039    2      1      
iter:   2  13:46:15  -6.15  -3.83  -145.547988    2      1      
iter:   3  13:47:58  -6.59  -4.19  -145.548023    2      1      
iter:   4  13:49:41  -6.34  -4.42  -145.547965    2      1      
iter:   5  13:51:24  -7.02  -4.84  -145.547971    2      1      
iter:   6  13:53:06  -7.01  -4.90  -145.547950    2      1      
iter:   7  13:54:45  -7.42  -5.06  -145.547943    2      1      

Converged after 7 iterations.

Dipole moment: (1.028111, -7.500590, -0.529582) |e|*Ang

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

Kinetic:       -457.860886
Potential:     +336.976443
External:        +0.000000
XC:             -31.245224
Entropy (-ST):   -0.360966
Local:           +6.762207
--------------------------
Free energy:   -145.728426
Extrapolated:  -145.547943

Fermi level: -5.21192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73039    0.22098
  0   207     -5.62962    0.21886
  0   208     -5.51931    0.21240
  0   209     -5.34586    0.17609

  1   206     -5.53455    0.42747
  1   207     -5.30958    0.32286
  1   208     -5.15641    0.16208
  1   209     -4.98215    0.04058



Forces in eV/Ang:
  0 Cu    0.01450    0.00503    0.08079
  1 Cu   -0.00979   -0.03324   -0.16485
  2 Cu    0.00237   -0.00181    0.06190
  3 Cu    0.03528    0.13390    0.09386
  4 Cu   -0.05892    0.08768   -0.02074
  5 Cu    0.04907   -0.06912   -0.11905
  6 Cu    0.00655   -0.00951   -0.01107
  7 Cu   -0.01376    0.01275   -0.03102
  8 Cu    0.05834   -0.08567    0.00572
  9 Cu   -0.12939    0.09535   -0.07677
 10 Cu    0.01951    0.02580   -0.02162
 11 Cu   -0.05909    0.02374    0.09404
 12 Cu    0.07583   -0.00179    0.02810
 13 Cu   -0.00105    0.11395    0.00865
 14 Cu    0.00104   -0.01792   -0.00981
 15 Cu    0.86417   -0.38999   -0.63922
 16 Cu    0.03805    0.05765    0.03289
 17 Cu    0.03736   -0.01176    0.05665
 18 Cu   -0.01014   -0.01493    0.00393
 19 Cu   -0.01383   -0.48464    0.24603
 20 Cu    0.00465    0.00777    0.04837
 21 Cu    0.09947    0.05975   -0.07748
 22 Cu    0.00882    0.01369    0.00454
 23 Cu    0.02736   -0.03880    0.01628
 24 Cu   -0.08890   -0.00913    0.01628
 25 Cu    0.01793   -0.02474   -0.03894
 26 Cu    0.01227   -0.01767    0.00149
 27 Cu    0.01791   -0.00315   -0.00004
 28 Cu    0.02400   -0.00225    0.06812
 29 Cu   -0.04843   -0.00730   -0.01420
 30 Cu    0.00085   -0.01439    0.03394
 31 Cu   -0.02913    0.06464   -0.03592
 32 Cu   -0.05934   -0.05781    0.06212
 33 Cu    0.00027    0.07703   -0.11635
 34 Cu   -0.01525    0.03084   -0.03510
 35 Cu   -0.01591   -0.13192    0.05690
 36 N     0.05321    0.34989    0.10343
 37 O     0.21095    0.09799    0.06348
 38 C     0.31543    0.53110    0.20193
 39 N    -0.21168    0.08070   -0.19531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798007    2.745800   17.944637    ( 0.0000,  0.0000,  0.0000)
  37 O      2.086519    1.520733   19.903005    ( 0.0000,  0.0000,  0.0000)
  38 C      2.422453    2.093205   18.924597    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181139    0.429998   17.479153    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.56   +inf  -145.548002    3      1      
iter:   2  14:00:36  -5.51  -4.17  -145.547942    2      1      
iter:   3  14:02:20  -5.99  -4.20  -145.547799    2      1      
iter:   4  14:04:03  -5.65  -4.37  -145.547712    2      1      
iter:   5  14:05:46  -6.52  -4.59  -145.547714    2      1      
iter:   6  14:07:29  -6.80  -4.58  -145.547712    2      1      
iter:   7  14:09:13  -6.22  -4.56  -145.547677    2      1      
iter:   8  14:10:56  -6.90  -4.73  -145.547675    2      1      
iter:   9  14:12:40  -7.12  -4.72  -145.547677    2      1      
iter:  10  14:14:19  -6.62  -4.79  -145.547693    2      1      
iter:  11  14:16:00  -7.11  -4.89  -145.547693    2      1      
iter:  12  14:17:39  -7.65  -4.98  -145.547688    2      1      

Converged after 12 iterations.

Dipole moment: (1.026891, -7.498577, -0.527973) |e|*Ang

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

Kinetic:       -457.781274
Potential:     +336.898888
External:        +0.000000
XC:             -31.248803
Entropy (-ST):   -0.360892
Local:           +6.763948
--------------------------
Free energy:   -145.728135
Extrapolated:  -145.547688

Fermi level: -5.21007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72852    0.22098
  0   207     -5.62780    0.21887
  0   208     -5.51780    0.21243
  0   209     -5.34407    0.17611

  1   206     -5.53280    0.42749
  1   207     -5.30786    0.32297
  1   208     -5.15443    0.16195
  1   209     -4.98018    0.04054



Forces in eV/Ang:
  0 Cu    0.01436    0.00498    0.07960
  1 Cu   -0.01010   -0.03333   -0.16554
  2 Cu    0.00260   -0.00203    0.06263
  3 Cu    0.03492    0.13332    0.09325
  4 Cu   -0.05882    0.08766   -0.02152
  5 Cu    0.04894   -0.06918   -0.11980
  6 Cu    0.00635   -0.00986   -0.01046
  7 Cu   -0.01374    0.01249   -0.03383
  8 Cu    0.05836   -0.08565    0.00485
  9 Cu   -0.12944    0.09512   -0.07753
 10 Cu    0.01864    0.02555   -0.02102
 11 Cu   -0.06041    0.02389    0.09164
 12 Cu    0.07586   -0.00192    0.02713
 13 Cu   -0.00093    0.11397    0.00774
 14 Cu    0.00084   -0.01745   -0.00949
 15 Cu    0.87183   -0.39449   -0.64557
 16 Cu    0.03793    0.05772    0.03177
 17 Cu    0.03733   -0.01139    0.05578
 18 Cu   -0.00961   -0.01520    0.00452
 19 Cu   -0.01565   -0.48385    0.24556
 20 Cu    0.00460    0.00773    0.04749
 21 Cu    0.09977    0.05980   -0.07809
 22 Cu    0.00879    0.01387    0.00457
 23 Cu    0.02736   -0.03903    0.01385
 24 Cu   -0.08878   -0.00920    0.01551
 25 Cu    0.01811   -0.02494   -0.03975
 26 Cu    0.01269   -0.01764    0.00212
 27 Cu    0.01939   -0.00356   -0.00294
 28 Cu    0.02402   -0.00221    0.06713
 29 Cu   -0.04828   -0.00721   -0.01497
 30 Cu    0.00079   -0.01376    0.03495
 31 Cu   -0.02208    0.06310   -0.04383
 32 Cu   -0.05934   -0.05766    0.06118
 33 Cu    0.00002    0.07718   -0.11698
 34 Cu   -0.01484    0.03065   -0.03389
 35 Cu   -0.01488   -0.13012    0.05469
 36 N     0.04915    0.34886    0.15464
 37 O     0.21696    0.12364    0.02252
 38 C     0.30932    0.53517    0.20323
 39 N    -0.22763    0.07909   -0.18614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797822    2.746215   17.945869    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085670    1.520855   19.902695    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421892    2.093500   18.924912    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180838    0.429927   17.479521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:53  -4.86   +inf  -145.548143    2      1      
iter:   2  14:23:36  -5.85  -4.07  -145.547993    2      1      
iter:   3  14:25:20  -6.32  -4.22  -145.547874    2      1      
iter:   4  14:27:03  -5.58  -4.42  -145.547882    2      1      
iter:   5  14:28:47  -6.15  -4.47  -145.547894    2      1      
iter:   6  14:30:30  -6.83  -4.59  -145.547875    2      1      
iter:   7  14:32:13  -6.83  -4.82  -145.547878    2      1      
iter:   8  14:33:57  -7.12  -4.91  -145.547865    2      1      
iter:   9  14:35:40  -7.25  -5.03  -145.547852    2      1      
iter:  10  14:37:19  -7.51  -5.19  -145.547852    2      1      

Converged after 10 iterations.

Dipole moment: (1.027363, -7.499225, -0.529207) |e|*Ang

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

Kinetic:       -457.821855
Potential:     +336.930404
External:        +0.000000
XC:             -31.248798
Entropy (-ST):   -0.360939
Local:           +6.772866
--------------------------
Free energy:   -145.728321
Extrapolated:  -145.547852

Fermi level: -5.21140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72993    0.22099
  0   207     -5.62913    0.21887
  0   208     -5.51884    0.21241
  0   209     -5.34534    0.17609

  1   206     -5.53403    0.42747
  1   207     -5.30911    0.32291
  1   208     -5.15585    0.16205
  1   209     -4.98160    0.04057



Forces in eV/Ang:
  0 Cu    0.01451    0.00502    0.08091
  1 Cu   -0.00963   -0.03313   -0.16505
  2 Cu    0.00308   -0.00162    0.06275
  3 Cu    0.03468    0.13321    0.09066
  4 Cu   -0.05886    0.08761   -0.02061
  5 Cu    0.04923   -0.06930   -0.11905
  6 Cu    0.00642   -0.00944   -0.01097
  7 Cu   -0.01402    0.01284   -0.03372
  8 Cu    0.05823   -0.08559    0.00598
  9 Cu   -0.12943    0.09556   -0.07675
 10 Cu    0.01991    0.02621   -0.02116
 11 Cu   -0.05884    0.02393    0.09203
 12 Cu    0.07580   -0.00167    0.02826
 13 Cu   -0.00120    0.11411    0.00853
 14 Cu    0.00102   -0.01780   -0.00835
 15 Cu    0.86650   -0.39085   -0.64331
 16 Cu    0.03821    0.05763    0.03298
 17 Cu    0.03744   -0.01191    0.05654
 18 Cu   -0.00971   -0.01535    0.00477
 19 Cu   -0.01265   -0.48434    0.24255
 20 Cu    0.00465    0.00776    0.04865
 21 Cu    0.09955    0.05973   -0.07765
 22 Cu    0.00864    0.01406    0.00484
 23 Cu    0.02642   -0.03799    0.01342
 24 Cu   -0.08888   -0.00905    0.01654
 25 Cu    0.01793   -0.02467   -0.03884
 26 Cu    0.01145   -0.01734    0.00246
 27 Cu    0.01674   -0.00273   -0.00224
 28 Cu    0.02375   -0.00224    0.06843
 29 Cu   -0.04867   -0.00743   -0.01441
 30 Cu    0.00054   -0.01518    0.03472
 31 Cu   -0.02808    0.06318   -0.03870
 32 Cu   -0.05923   -0.05795    0.06229
 33 Cu    0.00026    0.07694   -0.11645
 34 Cu   -0.01550    0.03067   -0.03512
 35 Cu   -0.01526   -0.13221    0.05456
 36 N     0.05073    0.35833    0.13161
 37 O     0.19911    0.10655    0.04623
 38 C     0.30682    0.53140    0.20754
 39 N    -0.21643    0.07787   -0.19045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797367    2.747120   17.948526    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083714    1.520996   19.902367    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420745    2.094051   18.925789    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180327    0.429734   17.480310    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:41:08  -4.37   +inf  -145.548288    3      1      
iter:   2  14:42:40  -5.30  -4.07  -145.548152    2      1      
iter:   3  14:44:12  -5.98  -4.16  -145.548077    2      1      
iter:   4  14:45:44  -5.67  -4.22  -145.548069    3      1      
iter:   5  14:47:16  -6.01  -4.31  -145.548071    2      1      
iter:   6  14:48:48  -6.60  -4.34  -145.548043    2      1      
iter:   7  14:50:19  -6.47  -4.69  -145.548056    2      1      
iter:   8  14:51:51  -6.65  -4.74  -145.548031    2      1      
iter:   9  14:53:22  -7.18  -4.98  -145.548027    2      1      
iter:  10  14:54:54  -7.05  -4.94  -145.548032    2      1      
iter:  11  14:56:23  -7.21  -5.20  -145.548027    2      1      
iter:  12  14:57:51  -8.14  -5.19  -145.548028    2      1      

Converged after 12 iterations.

Dipole moment: (1.028756, -7.501485, -0.530880) |e|*Ang

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

Kinetic:       -457.654361
Potential:     +336.791086
External:        +0.000000
XC:             -31.276664
Entropy (-ST):   -0.360999
Local:           +6.772411
--------------------------
Free energy:   -145.728527
Extrapolated:  -145.548028

Fermi level: -5.21311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73179    0.22099
  0   207     -5.63081    0.21886
  0   208     -5.52052    0.21240
  0   209     -5.34715    0.17612

  1   206     -5.53571    0.42747
  1   207     -5.31070    0.32279
  1   208     -5.15766    0.16214
  1   209     -4.98337    0.04060



Forces in eV/Ang:
  0 Cu    0.01470    0.00515    0.08136
  1 Cu   -0.00932   -0.03292   -0.16503
  2 Cu    0.00372   -0.00180    0.06200
  3 Cu    0.03688    0.13435    0.09096
  4 Cu   -0.05894    0.08759   -0.02006
  5 Cu    0.04940   -0.06945   -0.11908
  6 Cu    0.00640   -0.00949   -0.01166
  7 Cu   -0.01402    0.01280   -0.03364
  8 Cu    0.05816   -0.08569    0.00645
  9 Cu   -0.12953    0.09571   -0.07674
 10 Cu    0.02032    0.02694   -0.02165
 11 Cu   -0.05892    0.02410    0.09200
 12 Cu    0.07575   -0.00153    0.02887
 13 Cu   -0.00154    0.11450    0.00877
 14 Cu    0.00095   -0.01785   -0.00799
 15 Cu    0.85448   -0.38413   -0.63433
 16 Cu    0.03826    0.05751    0.03349
 17 Cu    0.03753   -0.01232    0.05643
 18 Cu   -0.00942   -0.01603    0.00425
 19 Cu   -0.00860   -0.48655    0.24639
 20 Cu    0.00469    0.00779    0.04908
 21 Cu    0.09953    0.05965   -0.07783
 22 Cu    0.00791    0.01463    0.00399
 23 Cu    0.02630   -0.03816    0.01326
 24 Cu   -0.08902   -0.00895    0.01695
 25 Cu    0.01798   -0.02455   -0.03902
 26 Cu    0.01107   -0.01734    0.00146
 27 Cu    0.01558   -0.00188   -0.00234
 28 Cu    0.02378   -0.00222    0.06889
 29 Cu   -0.04892   -0.00755   -0.01427
 30 Cu    0.00033   -0.01583    0.03433
 31 Cu   -0.03949    0.06641   -0.02724
 32 Cu   -0.05921   -0.05811    0.06260
 33 Cu    0.00039    0.07687   -0.11657
 34 Cu   -0.01549    0.03078   -0.03592
 35 Cu   -0.01544   -0.13579    0.05593
 36 N     0.05850    0.36364    0.05654
 37 O     0.19252    0.07347    0.09681
 38 C     0.30752    0.52164    0.21713
 39 N    -0.19701    0.08170   -0.20837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797549    2.746751   17.947470    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084418    1.520868   19.902574    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421205    2.093822   18.925461    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180530    0.429823   17.479958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:34  -5.11   +inf  -145.548125    2      1      
iter:   2  15:04:05  -6.08  -4.45  -145.548106    2      1      
iter:   3  15:05:37  -6.60  -4.49  -145.548065    2      1      
iter:   4  15:07:08  -5.91  -4.58  -145.547986    2      1      
iter:   5  15:08:40  -6.72  -4.83  -145.547981    2      1      
iter:   6  15:10:13  -6.87  -4.84  -145.547977    2      1      
iter:   7  15:11:45  -6.84  -5.02  -145.547976    2      1      
iter:   8  15:13:17  -7.59  -5.07  -145.547972    2      1      

Converged after 8 iterations.

Dipole moment: (1.028335, -7.500853, -0.530372) |e|*Ang

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

Kinetic:       -457.730712
Potential:     +336.864439
External:        +0.000000
XC:             -31.264219
Entropy (-ST):   -0.360975
Local:           +6.763007
--------------------------
Free energy:   -145.728460
Extrapolated:  -145.547972

Fermi level: -5.21260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73114    0.22099
  0   207     -5.63035    0.21887
  0   208     -5.52000    0.21240
  0   209     -5.34664    0.17612

  1   206     -5.53524    0.42747
  1   207     -5.31021    0.32282
  1   208     -5.15710    0.16209
  1   209     -4.98285    0.04059



Forces in eV/Ang:
  0 Cu    0.01457    0.00501    0.08118
  1 Cu   -0.00968   -0.03328   -0.16470
  2 Cu    0.00272   -0.00203    0.06187
  3 Cu    0.03573    0.13352    0.09255
  4 Cu   -0.05891    0.08770   -0.02034
  5 Cu    0.04914   -0.06908   -0.11892
  6 Cu    0.00640   -0.00924   -0.01120
  7 Cu   -0.01382    0.01278   -0.03240
  8 Cu    0.05831   -0.08564    0.00616
  9 Cu   -0.12940    0.09547   -0.07655
 10 Cu    0.01975    0.02598   -0.02149
 11 Cu   -0.05929    0.02431    0.09302
 12 Cu    0.07582   -0.00178    0.02855
 13 Cu   -0.00117    0.11392    0.00883
 14 Cu    0.00103   -0.01812   -0.00954
 15 Cu    0.85998   -0.38843   -0.63749
 16 Cu    0.03810    0.05762    0.03326
 17 Cu    0.03736   -0.01178    0.05671
 18 Cu   -0.01000   -0.01499    0.00393
 19 Cu   -0.01218   -0.48520    0.24661
 20 Cu    0.00464    0.00782    0.04879
 21 Cu    0.09948    0.05973   -0.07741
 22 Cu    0.00850    0.01386    0.00449
 23 Cu    0.02694   -0.03834    0.01488
 24 Cu   -0.08894   -0.00916    0.01675
 25 Cu    0.01801   -0.02484   -0.03881
 26 Cu    0.01199   -0.01772    0.00145
 27 Cu    0.01746   -0.00311   -0.00154
 28 Cu    0.02391   -0.00222    0.06855
 29 Cu   -0.04855   -0.00724   -0.01406
 30 Cu    0.00076   -0.01448    0.03406
 31 Cu   -0.03287    0.06584   -0.03334
 32 Cu   -0.05931   -0.05785    0.06251
 33 Cu    0.00030    0.07702   -0.11618
 34 Cu   -0.01514    0.03075   -0.03533
 35 Cu   -0.01559   -0.13302    0.05660
 36 N     0.05781    0.35972    0.07327
 37 O     0.20824    0.08788    0.07948
 38 C     0.30935    0.52168    0.21727
 39 N    -0.20522    0.08114   -0.20033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797756    2.746366   17.946381    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085224    1.520757   19.902775    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421682    2.093568   18.925130    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180717    0.429916   17.479661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:19:38  -5.11   +inf  -145.547917    2      1      
iter:   2  15:21:10  -6.04  -4.25  -145.547964    2      1      
iter:   3  15:22:43  -6.71  -4.42  -145.547973    2      1      
iter:   4  15:24:15  -5.97  -4.47  -145.547869    2      1      
iter:   5  15:25:46  -6.95  -4.75  -145.547882    2      1      
iter:   6  15:27:17  -6.68  -4.83  -145.547892    2      1      
iter:   7  15:28:46  -7.12  -5.11  -145.547885    2      1      
iter:   8  15:30:15  -7.50  -5.12  -145.547881    2      1      

Converged after 8 iterations.

Dipole moment: (1.027461, -7.499206, -0.529646) |e|*Ang

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

Kinetic:       -457.781097
Potential:     +336.903713
External:        +0.000000
XC:             -31.253618
Entropy (-ST):   -0.360942
Local:           +6.763592
--------------------------
Free energy:   -145.728352
Extrapolated:  -145.547881

Fermi level: -5.21190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73041    0.22098
  0   207     -5.62962    0.21886
  0   208     -5.51940    0.21241
  0   209     -5.34592    0.17612

  1   206     -5.53457    0.42748
  1   207     -5.30956    0.32286
  1   208     -5.15635    0.16204
  1   209     -4.98212    0.04058



Forces in eV/Ang:
  0 Cu    0.01459    0.00504    0.08076
  1 Cu   -0.00962   -0.03320   -0.16506
  2 Cu    0.00300   -0.00199    0.06189
  3 Cu    0.03564    0.13370    0.09220
  4 Cu   -0.05889    0.08765   -0.02066
  5 Cu    0.04920   -0.06929   -0.11928
  6 Cu    0.00636   -0.00939   -0.01126
  7 Cu   -0.01378    0.01266   -0.03270
  8 Cu    0.05823   -0.08565    0.00583
  9 Cu   -0.12951    0.09555   -0.07690
 10 Cu    0.01982    0.02623   -0.02150
 11 Cu   -0.05922    0.02421    0.09267
 12 Cu    0.07578   -0.00168    0.02825
 13 Cu   -0.00130    0.11413    0.00850
 14 Cu    0.00097   -0.01818   -0.00941
 15 Cu    0.86338   -0.38956   -0.64001
 16 Cu    0.03817    0.05759    0.03292
 17 Cu    0.03746   -0.01197    0.05641
 18 Cu   -0.00985   -0.01534    0.00385
 19 Cu   -0.01283   -0.48528    0.24565
 20 Cu    0.00464    0.00776    0.04843
 21 Cu    0.09955    0.05976   -0.07775
 22 Cu    0.00828    0.01421    0.00435
 23 Cu    0.02679   -0.03829    0.01465
 24 Cu   -0.08894   -0.00907    0.01641
 25 Cu    0.01801   -0.02476   -0.03918
 26 Cu    0.01182   -0.01763    0.00143
 27 Cu    0.01726   -0.00292   -0.00169
 28 Cu    0.02384   -0.00221    0.06825
 29 Cu   -0.04866   -0.00734   -0.01443
 30 Cu    0.00079   -0.01470    0.03390
 31 Cu   -0.02935    0.06399   -0.03746
 32 Cu   -0.05924   -0.05794    0.06213
 33 Cu    0.00033    0.07703   -0.11659
 34 Cu   -0.01511    0.03085   -0.03524
 35 Cu   -0.01552   -0.13235    0.05573
 36 N     0.05340    0.35498    0.10553
 37 O     0.21291    0.10443    0.05314
 38 C     0.30833    0.52407    0.21507
 39 N    -0.21183    0.08014   -0.19310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797692    2.746267   17.946890    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085329    1.521053   19.902360    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421684    2.093559   18.925090    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180668    0.429883   17.479802    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:01  -5.43   +inf  -145.548322    3      1      
iter:   2  15:35:33  -6.32  -3.98  -145.547972    2      1      
iter:   3  15:37:05  -6.77  -4.31  -145.547862    2      1      
iter:   4  15:38:37  -6.11  -4.49  -145.547917    2      1      
iter:   5  15:40:09  -6.71  -4.60  -145.547905    2      1      
iter:   6  15:41:41  -6.89  -4.65  -145.547884    2      1      
iter:   7  15:43:12  -7.21  -4.96  -145.547884    2      1      
iter:   8  15:44:41  -7.38  -5.04  -145.547870    2      1      
iter:   9  15:46:08  -8.02  -5.25  -145.547869    2      1      

Converged after 9 iterations.

Dipole moment: (1.027680, -7.499911, -0.530167) |e|*Ang

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

Kinetic:       -457.704316
Potential:     +336.831777
External:        +0.000000
XC:             -31.271909
Entropy (-ST):   -0.360969
Local:           +6.777063
--------------------------
Free energy:   -145.728353
Extrapolated:  -145.547869

Fermi level: -5.21241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73098    0.22099
  0   207     -5.63017    0.21887
  0   208     -5.51981    0.21240
  0   209     -5.34640    0.17610

  1   206     -5.53504    0.42747
  1   207     -5.31008    0.32286
  1   208     -5.15691    0.16208
  1   209     -4.98264    0.04058



Forces in eV/Ang:
  0 Cu    0.01443    0.00495    0.08085
  1 Cu   -0.00981   -0.03328   -0.16531
  2 Cu    0.00274   -0.00160    0.06325
  3 Cu    0.03497    0.13304    0.09118
  4 Cu   -0.05883    0.08767   -0.02064
  5 Cu    0.04907   -0.06907   -0.11922
  6 Cu    0.00641   -0.00934   -0.01052
  7 Cu   -0.01403    0.01294   -0.03445
  8 Cu    0.05834   -0.08555    0.00601
  9 Cu   -0.12928    0.09539   -0.07686
 10 Cu    0.01970    0.02579   -0.02076
 11 Cu   -0.05899    0.02402    0.09158
 12 Cu    0.07587   -0.00183    0.02817
 13 Cu   -0.00098    0.11383    0.00827
 14 Cu    0.00116   -0.01771   -0.00842
 15 Cu    0.86280   -0.39095   -0.64220
 16 Cu    0.03813    0.05770    0.03287
 17 Cu    0.03737   -0.01157    0.05624
 18 Cu   -0.00986   -0.01490    0.00526
 19 Cu   -0.01239   -0.48392    0.24376
 20 Cu    0.00460    0.00782    0.04867
 21 Cu    0.09948    0.05974   -0.07776
 22 Cu    0.00897    0.01362    0.00529
 23 Cu    0.02637   -0.03796    0.01265
 24 Cu   -0.08884   -0.00917    0.01661
 25 Cu    0.01791   -0.02478   -0.03898
 26 Cu    0.01173   -0.01740    0.00286
 27 Cu    0.01751   -0.00323   -0.00336
 28 Cu    0.02379   -0.00224    0.06838
 29 Cu   -0.04848   -0.00730   -0.01458
 30 Cu    0.00066   -0.01487    0.03531
 31 Cu   -0.03054    0.06529   -0.03580
 32 Cu   -0.05930   -0.05782    0.06233
 33 Cu    0.00017    0.07696   -0.11655
 34 Cu   -0.01559    0.03054   -0.03463
 35 Cu   -0.01513   -0.13227    0.05515
 36 N     0.06089    0.37808    0.09199
 37 O     0.19297    0.08813    0.07688
 38 C     0.30362    0.52690    0.21643
 39 N    -0.21304    0.07610   -0.19669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797706    2.746487   17.947160    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085053    1.521012   19.902329    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421526    2.093556   18.925091    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180556    0.429847   17.479857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:49:55  -5.73   +inf  -145.547980    2      1      
iter:   2  15:51:26  -6.83  -4.46  -145.547984    2      1      
iter:   3  15:52:58  -7.42  -4.65  -145.547970    2      1      

Converged after 3 iterations.

Dipole moment: (1.028210, -7.499616, -0.528989) |e|*Ang

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

Kinetic:       -457.565579
Potential:     +336.714103
External:        +0.000000
XC:             -31.284547
Entropy (-ST):   -0.360834
Local:           +6.768471
--------------------------
Free energy:   -145.728387
Extrapolated:  -145.547970

Fermi level: -5.21081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72931    0.22098
  0   207     -5.62853    0.21886
  0   208     -5.51862    0.21244
  0   209     -5.34528    0.17628

  1   206     -5.53362    0.42750
  1   207     -5.30837    0.32277
  1   208     -5.15513    0.16190
  1   209     -4.98106    0.04059



Forces in eV/Ang:
  0 Cu    0.01500    0.00540    0.08266
  1 Cu   -0.00880   -0.03269   -0.16430
  2 Cu    0.00660   -0.00390    0.06012
  3 Cu    0.04329    0.13620    0.09155
  4 Cu   -0.05886    0.08762   -0.01896
  5 Cu    0.04980   -0.07040   -0.11869
  6 Cu    0.00587   -0.00890   -0.01463
  7 Cu   -0.01190    0.01050   -0.03714
  8 Cu    0.05812   -0.08583    0.00753
  9 Cu   -0.13025    0.09648   -0.07594
 10 Cu    0.02040    0.02945   -0.02311
 11 Cu   -0.05974    0.02776    0.08868
 12 Cu    0.07546   -0.00119    0.03030
 13 Cu   -0.00271    0.11520    0.00930
 14 Cu   -0.00062   -0.02002   -0.01057
 15 Cu    0.85253   -0.38549   -0.63930
 16 Cu    0.03852    0.05714    0.03488
 17 Cu    0.03760   -0.01355    0.05702
 18 Cu   -0.00859   -0.01800    0.00077
 19 Cu   -0.01211   -0.49085    0.24407
 20 Cu    0.00429    0.00755    0.04994
 21 Cu    0.09973    0.05964   -0.07759
 22 Cu    0.00530    0.01719    0.00119
 23 Cu    0.02551   -0.03688    0.01042
 24 Cu   -0.08905   -0.00856    0.01808
 25 Cu    0.01864   -0.02430   -0.03810
 26 Cu    0.00965   -0.01764   -0.00041
 27 Cu    0.01579   -0.00191   -0.00572
 28 Cu    0.02347   -0.00202    0.07006
 29 Cu   -0.04938   -0.00765   -0.01417
 30 Cu    0.00017   -0.01544    0.03067
 31 Cu   -0.03384    0.06266   -0.03777
 32 Cu   -0.05875   -0.05858    0.06351
 33 Cu    0.00099    0.07719   -0.11622
 34 Cu   -0.01294    0.03144   -0.03800
 35 Cu   -0.01450   -0.13252    0.05400
 36 N     0.05141    0.37630    0.09897
 37 O     0.17914    0.08069    0.08580
 38 C     0.29829    0.53293    0.20600
 39 N    -0.20917    0.07830   -0.19441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798953    2.771784   17.978120    ( 0.0000,  0.0000,  0.0000)
  37 O      2.052806    1.515948   19.899236    ( 0.0000,  0.0000,  0.0000)
  38 C      2.403171    2.093415   18.925476    ( 0.0000,  0.0000,  0.0000)
  39 N      1.167851    0.425895   17.486141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:05:07  -2.08   +inf  -145.572158    3      1      
iter:   2  16:06:39  -2.99  -2.84  -145.549600    2      1      
iter:   3  16:08:11  -3.59  -3.06  -145.543481    2      1      
iter:   4  16:09:43  -3.47  -3.18  -145.537108    3      1      
iter:   5  16:11:15  -3.91  -3.30  -145.538608    2      1      
iter:   6  16:12:46  -4.23  -3.32  -145.533175    3      1      
iter:   7  16:14:18  -4.30  -3.59  -145.533552    3      1      
iter:   8  16:15:49  -4.13  -3.65  -145.533264    2      1      
iter:   9  16:17:21  -4.39  -3.84  -145.534884    2      1      
iter:  10  16:18:52  -4.80  -3.82  -145.532512    2      1      
iter:  11  16:20:24  -4.93  -4.06  -145.532389    2      1      
iter:  12  16:21:55  -5.89  -4.14  -145.532358    2      1      
iter:  13  16:23:27  -6.07  -4.16  -145.532361    2      1      
iter:  14  16:24:58  -5.80  -4.20  -145.532414    2      1      
iter:  15  16:26:30  -6.09  -4.27  -145.532388    2      1      
iter:  16  16:28:02  -6.03  -4.26  -145.532424    2      1      
iter:  17  16:29:33  -6.17  -4.31  -145.532355    2      1      
iter:  18  16:31:05  -5.87  -4.41  -145.532279    2      1      
iter:  19  16:32:37  -6.07  -4.60  -145.532305    2      1      
iter:  20  16:34:08  -6.80  -4.71  -145.532321    2      1      
iter:  21  16:35:40  -6.63  -4.73  -145.532311    2      1      
iter:  22  16:37:12  -7.23  -4.90  -145.532312    1      1      
iter:  23  16:38:44  -7.59  -4.91  -145.532308    2      1      

Converged after 23 iterations.

Dipole moment: (1.058066, -7.559449, -0.560730) |e|*Ang

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

Kinetic:       -458.283554
Potential:     +337.304252
External:        +0.000000
XC:             -31.133945
Entropy (-ST):   -0.361513
Local:           +6.761695
--------------------------
Free energy:   -145.713065
Extrapolated:  -145.532308

Fermi level: -5.24635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76712    0.22101
  0   207     -5.66577    0.21892
  0   208     -5.55274    0.21231
  0   209     -5.38094    0.17632

  1   206     -5.56942    0.42754
  1   207     -5.34136    0.32050
  1   208     -5.19312    0.16444
  1   209     -5.01729    0.04085



Forces in eV/Ang:
  0 Cu    0.01490    0.00559    0.08236
  1 Cu   -0.00958   -0.03300   -0.16487
  2 Cu    0.00430   -0.00432    0.06296
  3 Cu   -0.02766    0.11015    0.04414
  4 Cu   -0.05898    0.08768   -0.01986
  5 Cu    0.04982   -0.06866   -0.11830
  6 Cu    0.00620   -0.00938   -0.01047
  7 Cu   -0.01380    0.01201   -0.02695
  8 Cu    0.05868   -0.08572    0.00626
  9 Cu   -0.12900    0.09555   -0.07623
 10 Cu    0.01877    0.02798   -0.02068
 11 Cu   -0.05755    0.02472    0.09552
 12 Cu    0.07564   -0.00172    0.02826
 13 Cu   -0.00113    0.11447    0.00960
 14 Cu    0.00125   -0.01641   -0.00343
 15 Cu    0.71114   -0.32719   -0.53386
 16 Cu    0.03803    0.05719    0.03344
 17 Cu    0.03741   -0.01166    0.05637
 18 Cu   -0.00765   -0.01601    0.00684
 19 Cu    0.00716   -0.48799    0.26413
 20 Cu    0.00482    0.00821    0.04908
 21 Cu    0.09950    0.05923   -0.07815
 22 Cu    0.00812    0.01478    0.00748
 23 Cu    0.02724   -0.03853    0.01658
 24 Cu   -0.08916   -0.00921    0.01687
 25 Cu    0.01805   -0.02495   -0.03849
 26 Cu    0.00975   -0.01807    0.00292
 27 Cu    0.01206    0.00020   -0.00120
 28 Cu    0.02384   -0.00227    0.06829
 29 Cu   -0.04883   -0.00740   -0.01336
 30 Cu   -0.00165   -0.01653    0.03801
 31 Cu   -0.12527    0.10389    0.06637
 32 Cu   -0.05972   -0.05814    0.06246
 33 Cu    0.00021    0.07691   -0.11632
 34 Cu   -0.01533    0.02896   -0.03640
 35 Cu   -0.01904   -0.15476    0.08129
 36 N     0.13991    0.01935   -0.38116
 37 O     0.35048    0.16830   -0.13528
 38 C     0.17532    0.37788    0.72326
 39 N     0.03527    0.16985   -0.26556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797786    2.746919   17.947528    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084472    1.520816   19.902406    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421195    2.093525   18.925151    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180354    0.429808   17.479907    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:46:39  -2.10   +inf  -145.607801    3      1      
iter:   2  16:48:11  -3.01  -2.78  -145.569079    2      1      
iter:   3  16:49:43  -3.61  -3.06  -145.559801    2      1      
iter:   4  16:51:15  -3.40  -3.17  -145.554635    3      1      
iter:   5  16:52:48  -4.01  -3.28  -145.554809    2      1      
iter:   6  16:54:19  -4.22  -3.30  -145.549137    3      1      
iter:   7  16:55:51  -4.43  -3.60  -145.548610    2      1      
iter:   8  16:57:22  -4.20  -3.66  -145.548951    2      1      
iter:   9  16:58:54  -4.62  -3.87  -145.549890    2      1      
iter:  10  17:00:25  -5.12  -3.87  -145.548467    2      1      
iter:  11  17:01:57  -4.93  -3.97  -145.547958    2      1      
iter:  12  17:03:28  -5.48  -4.06  -145.547901    2      1      
iter:  13  17:04:59  -6.16  -4.13  -145.547903    2      1      
iter:  14  17:06:30  -5.63  -4.14  -145.547928    2      1      
iter:  15  17:08:02  -5.62  -4.19  -145.548027    2      1      
iter:  16  17:09:33  -5.98  -4.29  -145.547986    2      1      
iter:  17  17:11:04  -6.52  -4.46  -145.547973    2      1      
iter:  18  17:12:36  -6.15  -4.46  -145.547881    2      1      
iter:  19  17:14:07  -6.31  -4.62  -145.547869    2      1      
iter:  20  17:15:39  -6.44  -4.65  -145.547880    1      1      
iter:  21  17:17:10  -6.54  -4.91  -145.547890    2      1      
iter:  22  17:18:42  -6.88  -5.01  -145.547867    2      1      
iter:  23  17:20:10  -7.05  -5.09  -145.547859    2      1      
iter:  24  17:21:37  -7.99  -5.08  -145.547859    2      1      

Converged after 24 iterations.

Dipole moment: (1.028410, -7.501023, -0.530084) |e|*Ang

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

Kinetic:       -457.726103
Potential:     +336.854004
External:        +0.000000
XC:             -31.263287
Entropy (-ST):   -0.360980
Local:           +6.768016
--------------------------
Free energy:   -145.728349
Extrapolated:  -145.547859

Fermi level: -5.21246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73109    0.22099
  0   207     -5.63027    0.21887
  0   208     -5.51988    0.21240
  0   209     -5.34651    0.17613

  1   206     -5.53512    0.42748
  1   207     -5.31005    0.32279
  1   208     -5.15700    0.16213
  1   209     -4.98271    0.04059



Forces in eV/Ang:
  0 Cu    0.01463    0.00512    0.08050
  1 Cu   -0.00934   -0.03312   -0.16552
  2 Cu    0.00206   -0.00189    0.06284
  3 Cu    0.03450    0.13335    0.08894
  4 Cu   -0.05882    0.08764   -0.02106
  5 Cu    0.04921   -0.06912   -0.11926
  6 Cu    0.00650   -0.00922   -0.01041
  7 Cu   -0.01404    0.01313   -0.03385
  8 Cu    0.05828   -0.08561    0.00541
  9 Cu   -0.12936    0.09554   -0.07696
 10 Cu    0.01983    0.02563   -0.02053
 11 Cu   -0.05875    0.02417    0.09239
 12 Cu    0.07580   -0.00160    0.02788
 13 Cu   -0.00132    0.11417    0.00814
 14 Cu    0.00069   -0.01769   -0.00666
 15 Cu    0.86025   -0.38519   -0.63546
 16 Cu    0.03822    0.05756    0.03259
 17 Cu    0.03752   -0.01205    0.05569
 18 Cu   -0.01003   -0.01472    0.00578
 19 Cu   -0.01067   -0.48569    0.24325
 20 Cu    0.00467    0.00779    0.04818
 21 Cu    0.09937    0.05970   -0.07777
 22 Cu    0.00875    0.01302    0.00460
 23 Cu    0.02643   -0.03842    0.01324
 24 Cu   -0.08901   -0.00907    0.01601
 25 Cu    0.01776   -0.02460   -0.03902
 26 Cu    0.01279   -0.01749    0.00166
 27 Cu    0.01585   -0.00216   -0.00138
 28 Cu    0.02370   -0.00228    0.06802
 29 Cu   -0.04868   -0.00738   -0.01453
 30 Cu    0.00078   -0.01461    0.03551
 31 Cu   -0.03344    0.06414   -0.03189
 32 Cu   -0.05929   -0.05803    0.06175
 33 Cu    0.00038    0.07678   -0.11667
 34 Cu   -0.01553    0.03106   -0.03444
 35 Cu   -0.01528   -0.13487    0.05512
 36 N     0.04596    0.35105    0.09721
 37 O     0.19249    0.08627    0.07167
 38 C     0.30232    0.53244    0.20854
 39 N    -0.20071    0.08254   -0.19843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797700    2.746938   17.947840    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084199    1.520753   19.902283    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421047    2.093636   18.925201    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180371    0.429844   17.479894    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:22  -5.90   +inf  -145.548019    2      1      
iter:   2  17:26:54  -6.89  -4.46  -145.547931    2      1      
iter:   3  17:28:26  -7.25  -4.66  -145.547868    2      1      
iter:   4  17:29:57  -6.63  -4.89  -145.547837    2      1      
iter:   5  17:31:28  -7.26  -5.07  -145.547833    2      1      
iter:   6  17:32:58  -7.75  -5.09  -145.547841    2      1      

Converged after 6 iterations.

Dipole moment: (1.028035, -7.500252, -0.530948) |e|*Ang

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

Kinetic:       -457.667563
Potential:     +336.802588
External:        +0.000000
XC:             -31.272790
Entropy (-ST):   -0.360982
Local:           +6.770415
--------------------------
Free energy:   -145.728332
Extrapolated:  -145.547841

Fermi level: -5.21313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73175    0.22099
  0   207     -5.63090    0.21887
  0   208     -5.52053    0.21240
  0   209     -5.34716    0.17612

  1   206     -5.53577    0.42747
  1   207     -5.31072    0.32280
  1   208     -5.15768    0.16214
  1   209     -4.98339    0.04059



Forces in eV/Ang:
  0 Cu    0.01457    0.00504    0.08138
  1 Cu   -0.00952   -0.03306   -0.16442
  2 Cu    0.00361   -0.00158    0.06244
  3 Cu    0.03384    0.13249    0.09012
  4 Cu   -0.05894    0.08768   -0.02004
  5 Cu    0.04932   -0.06923   -0.11862
  6 Cu    0.00640   -0.00929   -0.01094
  7 Cu   -0.01375    0.01289   -0.03423
  8 Cu    0.05828   -0.08566    0.00650
  9 Cu   -0.12938    0.09556   -0.07635
 10 Cu    0.02026    0.02643   -0.02111
 11 Cu   -0.05892    0.02450    0.09126
 12 Cu    0.07583   -0.00166    0.02880
 13 Cu   -0.00131    0.11416    0.00919
 14 Cu    0.00120   -0.01796   -0.00915
 15 Cu    0.85811   -0.38881   -0.63904
 16 Cu    0.03825    0.05761    0.03347
 17 Cu    0.03739   -0.01195    0.05711
 18 Cu   -0.00965   -0.01569    0.00428
 19 Cu   -0.01209   -0.48484    0.24569
 20 Cu    0.00462    0.00779    0.04919
 21 Cu    0.09946    0.05962   -0.07734
 22 Cu    0.00812    0.01442    0.00516
 23 Cu    0.02651   -0.03804    0.01306
 24 Cu   -0.08899   -0.00902    0.01706
 25 Cu    0.01795   -0.02465   -0.03867
 26 Cu    0.01080   -0.01727    0.00259
 27 Cu    0.01711   -0.00321   -0.00366
 28 Cu    0.02379   -0.00224    0.06887
 29 Cu   -0.04872   -0.00741   -0.01394
 30 Cu    0.00053   -0.01546    0.03464
 31 Cu   -0.03370    0.06623   -0.03338
 32 Cu   -0.05924   -0.05801    0.06272
 33 Cu    0.00031    0.07688   -0.11609
 34 Cu   -0.01541    0.03043   -0.03521
 35 Cu   -0.01562   -0.13266    0.05604
 36 N     0.04927    0.36630    0.07621
 37 O     0.19623    0.08933    0.07452
 38 C     0.30150    0.52487    0.22999
 39 N    -0.20082    0.08062   -0.20200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797508    2.746568   17.947597    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084403    1.520735   19.902253    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421176    2.093751   18.925348    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180645    0.429939   17.479768    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:40:35  -5.76   +inf  -145.547925    2      1      
iter:   2  17:42:06  -6.68  -4.40  -145.547918    2      1      
iter:   3  17:43:38  -6.61  -4.54  -145.547867    2      1      
iter:   4  17:45:07  -7.33  -4.90  -145.547838    2      1      
iter:   5  17:46:35  -8.06  -5.09  -145.547841    1      1      

Converged after 5 iterations.

Dipole moment: (1.026628, -7.497990, -0.530758) |e|*Ang

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

Kinetic:       -457.708219
Potential:     +336.842540
External:        +0.000000
XC:             -31.273152
Entropy (-ST):   -0.360946
Local:           +6.771463
--------------------------
Free energy:   -145.728314
Extrapolated:  -145.547841

Fermi level: -5.21299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73151    0.22099
  0   207     -5.63063    0.21886
  0   208     -5.52049    0.21241
  0   209     -5.34707    0.17614

  1   206     -5.53565    0.42748
  1   207     -5.31061    0.32283
  1   208     -5.15745    0.16205
  1   209     -4.98325    0.04060



Forces in eV/Ang:
  0 Cu    0.01456    0.00503    0.08153
  1 Cu   -0.01003   -0.03350   -0.16520
  2 Cu    0.00283   -0.00276    0.06172
  3 Cu    0.03740    0.13446    0.08876
  4 Cu   -0.05883    0.08764   -0.01998
  5 Cu    0.04892   -0.06921   -0.11923
  6 Cu    0.00629   -0.00948   -0.01206
  7 Cu   -0.01476    0.01242   -0.03479
  8 Cu    0.05829   -0.08559    0.00652
  9 Cu   -0.12956    0.09536   -0.07675
 10 Cu    0.01911    0.02653   -0.02160
 11 Cu   -0.05940    0.02421    0.09075
 12 Cu    0.07574   -0.00186    0.02893
 13 Cu   -0.00100    0.11387    0.00836
 14 Cu    0.00042   -0.01784   -0.00725
 15 Cu    0.86102   -0.38417   -0.63740
 16 Cu    0.03800    0.05758    0.03353
 17 Cu    0.03742   -0.01164    0.05616
 18 Cu   -0.00938   -0.01515    0.00407
 19 Cu   -0.00583   -0.48702    0.24623
 20 Cu    0.00461    0.00782    0.04909
 21 Cu    0.09970    0.05992   -0.07755
 22 Cu    0.00868    0.01393    0.00330
 23 Cu    0.02675   -0.03793    0.01259
 24 Cu   -0.08885   -0.00919    0.01717
 25 Cu    0.01813   -0.02497   -0.03872
 26 Cu    0.01244   -0.01785    0.00087
 27 Cu    0.01582   -0.00140   -0.00264
 28 Cu    0.02394   -0.00214    0.06889
 29 Cu   -0.04835   -0.00719   -0.01435
 30 Cu    0.00036   -0.01431    0.03438
 31 Cu   -0.03900    0.06398   -0.03058
 32 Cu   -0.05927   -0.05780    0.06283
 33 Cu    0.00025    0.07730   -0.11625
 34 Cu   -0.01469    0.03105   -0.03570
 35 Cu   -0.01557   -0.13639    0.05309
 36 N     0.06111    0.36696    0.05516
 37 O     0.20937    0.08802    0.08203
 38 C     0.30969    0.51797    0.22863
 39 N    -0.19788    0.08105   -0.20334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.795011    2.739151   17.939991    ( 0.0000,  0.0000,  0.0000)
  37 O      2.090014    1.519835   19.902515    ( 0.0000,  0.0000,  0.0000)
  38 C      2.424850    2.095411   18.927032    ( 0.0000,  0.0000,  0.0000)
  39 N      1.186024    0.431894   17.476853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:40  -3.26   +inf  -145.551732    3      1      
iter:   2  18:00:12  -4.12  -3.33  -145.547432    2      1      
iter:   3  18:01:44  -4.67  -3.62  -145.546234    2      1      
iter:   4  18:03:16  -4.61  -3.75  -145.545962    2      1      
iter:   5  18:04:48  -5.13  -3.86  -145.546001    2      1      
iter:   6  18:06:19  -5.40  -3.89  -145.545618    2      1      
iter:   7  18:07:51  -5.42  -4.20  -145.545574    2      1      
iter:   8  18:09:22  -5.36  -4.21  -145.545497    2      1      
iter:   9  18:10:54  -5.82  -4.41  -145.545558    2      1      
iter:  10  18:12:25  -6.59  -4.44  -145.545524    2      1      
iter:  11  18:13:57  -5.75  -4.53  -145.545531    2      1      
iter:  12  18:15:28  -6.59  -4.62  -145.545520    2      1      
iter:  13  18:17:00  -7.35  -4.72  -145.545514    2      1      
iter:  14  18:18:32  -6.60  -4.77  -145.545479    2      1      
iter:  15  18:20:01  -7.18  -4.92  -145.545470    2      1      
iter:  16  18:21:27  -7.37  -5.03  -145.545484    2      1      
iter:  17  18:22:51  -7.64  -5.17  -145.545490    2      1      

Converged after 17 iterations.

Dipole moment: (1.011244, -7.467186, -0.522250) |e|*Ang

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

Kinetic:       -457.524599
Potential:     +336.695296
External:        +0.000000
XC:             -31.309309
Entropy (-ST):   -0.360861
Local:           +6.773552
--------------------------
Free energy:   -145.725921
Extrapolated:  -145.545490

Fermi level: -5.20379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72169    0.22098
  0   207     -5.62056    0.21883
  0   208     -5.51168    0.21245
  0   209     -5.33821    0.17626

  1   206     -5.52640    0.42747
  1   207     -5.30202    0.32337
  1   208     -5.14741    0.16119
  1   209     -4.97414    0.04063



Forces in eV/Ang:
  0 Cu    0.01439    0.00487    0.08032
  1 Cu   -0.00982   -0.03332   -0.16549
  2 Cu    0.00301   -0.00155    0.06263
  3 Cu    0.06279    0.14375    0.11044
  4 Cu   -0.05890    0.08767   -0.02100
  5 Cu    0.04892   -0.06927   -0.11966
  6 Cu    0.00655   -0.00910   -0.01162
  7 Cu   -0.01425    0.01259   -0.03568
  8 Cu    0.05815   -0.08569    0.00559
  9 Cu   -0.12956    0.09538   -0.07725
 10 Cu    0.01994    0.02595   -0.02113
 11 Cu   -0.06003    0.02379    0.09059
 12 Cu    0.07590   -0.00175    0.02800
 13 Cu   -0.00111    0.11382    0.00791
 14 Cu    0.00038   -0.01815   -0.00766
 15 Cu    0.92974   -0.41388   -0.68780
 16 Cu    0.03814    0.05769    0.03259
 17 Cu    0.03734   -0.01177    0.05595
 18 Cu   -0.00994   -0.01530    0.00466
 19 Cu   -0.01771   -0.48353    0.23637
 20 Cu    0.00457    0.00776    0.04841
 21 Cu    0.09952    0.05982   -0.07775
 22 Cu    0.00853    0.01351    0.00396
 23 Cu    0.02663   -0.03767    0.01252
 24 Cu   -0.08884   -0.00911    0.01630
 25 Cu    0.01802   -0.02470   -0.03893
 26 Cu    0.01233   -0.01738    0.00186
 27 Cu    0.01666   -0.00243   -0.00239
 28 Cu    0.02394   -0.00212    0.06804
 29 Cu   -0.04834   -0.00718   -0.01483
 30 Cu    0.00071   -0.01456    0.03429
 31 Cu   -0.00977    0.05551   -0.05891
 32 Cu   -0.05909   -0.05778    0.06197
 33 Cu    0.00033    0.07705   -0.11653
 34 Cu   -0.01483    0.03134   -0.03473
 35 Cu   -0.01398   -0.12887    0.04934
 36 N     0.09055    0.51007    0.18037
 37 O     0.16363    0.11249    0.12640
 38 C     0.30735    0.51447    0.10034
 39 N    -0.38585    0.03899   -0.14161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797339    2.746110   17.946961    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084767    1.520615   19.902380    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421416    2.093841   18.925491    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181005    0.430070   17.479575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:28:14  -3.31   +inf  -145.550159    2      1      
iter:   2  18:29:41  -4.17  -3.36  -145.548420    2      1      
iter:   3  18:31:07  -4.72  -3.62  -145.548364    2      1      
iter:   4  18:32:32  -4.74  -3.74  -145.547977    2      1      
iter:   5  18:33:58  -5.27  -3.89  -145.548027    2      1      
iter:   6  18:35:24  -5.50  -3.91  -145.547776    2      1      
iter:   7  18:36:50  -5.34  -4.17  -145.547855    2      1      
iter:   8  18:38:16  -5.65  -4.26  -145.547837    2      1      
iter:   9  18:39:41  -5.66  -4.40  -145.547906    2      1      
iter:  10  18:41:07  -6.54  -4.44  -145.547826    2      1      
iter:  11  18:42:33  -5.98  -4.46  -145.547781    2      1      
iter:  12  18:43:59  -6.34  -4.60  -145.547790    2      1      
iter:  13  18:45:25  -6.92  -4.77  -145.547792    2      1      
iter:  14  18:46:51  -6.85  -4.86  -145.547811    2      1      
iter:  15  18:48:17  -7.30  -4.83  -145.547817    2      1      
iter:  16  18:49:40  -6.73  -4.86  -145.547802    2      1      
iter:  17  18:51:03  -7.14  -4.98  -145.547796    2      1      
iter:  18  18:52:27  -7.46  -5.08  -145.547791    2      1      

Converged after 18 iterations.

Dipole moment: (1.025919, -7.496705, -0.529892) |e|*Ang

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

Kinetic:       -457.679641
Potential:     +336.817705
External:        +0.000000
XC:             -31.272214
Entropy (-ST):   -0.360954
Local:           +6.766836
--------------------------
Free energy:   -145.728268
Extrapolated:  -145.547791

Fermi level: -5.21218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73066    0.22098
  0   207     -5.62977    0.21886
  0   208     -5.51970    0.21241
  0   209     -5.34627    0.17614

  1   206     -5.53485    0.42748
  1   207     -5.30983    0.32285
  1   208     -5.15659    0.16200
  1   209     -4.98246    0.04060



Forces in eV/Ang:
  0 Cu    0.01450    0.00500    0.08108
  1 Cu   -0.00972   -0.03322   -0.16438
  2 Cu    0.00366   -0.00229    0.06187
  3 Cu    0.03738    0.13395    0.09236
  4 Cu   -0.05889    0.08767   -0.02055
  5 Cu    0.04936   -0.06935   -0.11891
  6 Cu    0.00637   -0.00937   -0.01151
  7 Cu   -0.01420    0.01198   -0.03342
  8 Cu    0.05831   -0.08563    0.00596
  9 Cu   -0.12952    0.09569   -0.07653
 10 Cu    0.01973    0.02688   -0.02169
 11 Cu   -0.06014    0.02413    0.09195
 12 Cu    0.07577   -0.00183    0.02839
 13 Cu   -0.00135    0.11403    0.00908
 14 Cu    0.00102   -0.01795   -0.00935
 15 Cu    0.86495   -0.38941   -0.64189
 16 Cu    0.03803    0.05761    0.03307
 17 Cu    0.03733   -0.01190    0.05703
 18 Cu   -0.00932   -0.01567    0.00376
 19 Cu   -0.01152   -0.48509    0.24515
 20 Cu    0.00458    0.00779    0.04856
 21 Cu    0.09965    0.05975   -0.07750
 22 Cu    0.00824    0.01481    0.00450
 23 Cu    0.02713   -0.03810    0.01352
 24 Cu   -0.08884   -0.00914    0.01657
 25 Cu    0.01819   -0.02492   -0.03884
 26 Cu    0.01108   -0.01783    0.00175
 27 Cu    0.01775   -0.00257   -0.00249
 28 Cu    0.02396   -0.00218    0.06836
 29 Cu   -0.04869   -0.00730   -0.01416
 30 Cu    0.00017   -0.01517    0.03444
 31 Cu   -0.03228    0.06544   -0.03421
 32 Cu   -0.05926   -0.05780    0.06232
 33 Cu    0.00025    0.07717   -0.11617
 34 Cu   -0.01505    0.03069   -0.03566
 35 Cu   -0.01483   -0.13311    0.05580
 36 N     0.06318    0.37912    0.08507
 37 O     0.19104    0.09129    0.08244
 38 C     0.30603    0.52107    0.20996
 39 N    -0.22330    0.07513   -0.19054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797396    2.746192   17.946929    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084636    1.520636   19.902406    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421393    2.093827   18.925531    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180916    0.430015   17.479644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:55:59  -5.98   +inf  -145.547735    2      1      
iter:   2  18:57:25  -7.10  -4.60  -145.547766    2      1      
iter:   3  18:58:51  -7.15  -4.73  -145.547800    2      1      
iter:   4  19:00:16  -6.58  -4.93  -145.547802    2      1      
iter:   5  19:01:42  -6.98  -5.11  -145.547808    2      1      
iter:   6  19:03:08  -7.72  -5.16  -145.547800    2      1      

Converged after 6 iterations.

Dipole moment: (1.026495, -7.497639, -0.529558) |e|*Ang

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

Kinetic:       -457.733177
Potential:     +336.864435
External:        +0.000000
XC:             -31.265567
Entropy (-ST):   -0.360948
Local:           +6.766984
--------------------------
Free energy:   -145.728274
Extrapolated:  -145.547800

Fermi level: -5.21165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73016    0.22098
  0   207     -5.62931    0.21886
  0   208     -5.51915    0.21241
  0   209     -5.34573    0.17614

  1   206     -5.53430    0.42747
  1   207     -5.30932    0.32287
  1   208     -5.15607    0.16201
  1   209     -4.98190    0.04059



Forces in eV/Ang:
  0 Cu    0.01454    0.00500    0.08138
  1 Cu   -0.00997   -0.03338   -0.16501
  2 Cu    0.00291   -0.00231    0.06223
  3 Cu    0.03721    0.13408    0.09207
  4 Cu   -0.05887    0.08769   -0.02007
  5 Cu    0.04903   -0.06921   -0.11907
  6 Cu    0.00622   -0.00945   -0.01146
  7 Cu   -0.01427    0.01234   -0.03392
  8 Cu    0.05831   -0.08562    0.00644
  9 Cu   -0.12951    0.09539   -0.07666
 10 Cu    0.01929    0.02625   -0.02140
 11 Cu   -0.05978    0.02404    0.09164
 12 Cu    0.07576   -0.00182    0.02874
 13 Cu   -0.00101    0.11388    0.00853
 14 Cu    0.00083   -0.01788   -0.00827
 15 Cu    0.86517   -0.38945   -0.64231
 16 Cu    0.03805    0.05761    0.03338
 17 Cu    0.03741   -0.01160    0.05642
 18 Cu   -0.00945   -0.01518    0.00425
 19 Cu   -0.01153   -0.48516    0.24425
 20 Cu    0.00458    0.00779    0.04903
 21 Cu    0.09968    0.05982   -0.07750
 22 Cu    0.00867    0.01410    0.00432
 23 Cu    0.02679   -0.03803    0.01321
 24 Cu   -0.08885   -0.00916    0.01705
 25 Cu    0.01812   -0.02493   -0.03879
 26 Cu    0.01202   -0.01771    0.00162
 27 Cu    0.01685   -0.00221   -0.00259
 28 Cu    0.02393   -0.00217    0.06879
 29 Cu   -0.04845   -0.00721   -0.01421
 30 Cu    0.00050   -0.01455    0.03451
 31 Cu   -0.03235    0.06488   -0.03478
 32 Cu   -0.05926   -0.05781    0.06273
 33 Cu    0.00019    0.07716   -0.11620
 34 Cu   -0.01501    0.03080   -0.03548
 35 Cu   -0.01485   -0.13320    0.05497
 36 N     0.06498    0.37608    0.09397
 37 O     0.19636    0.09350    0.08002
 38 C     0.30679    0.52618    0.20672
 39 N    -0.21979    0.07565   -0.19178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797681    2.746625   17.947351    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084195    1.520741   19.902383    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421180    2.093758   18.925460    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180520    0.429857   17.479920    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:20  -5.49   +inf  -145.547720    2      1      
iter:   2  19:10:46  -6.41  -4.41  -145.547775    2      1      
iter:   3  19:12:11  -6.87  -4.63  -145.547813    2      1      
iter:   4  19:13:37  -6.22  -4.81  -145.547833    2      1      
iter:   5  19:15:02  -7.10  -5.05  -145.547833    1      1      
iter:   6  19:16:28  -7.45  -5.05  -145.547836    2      1      

Converged after 6 iterations.

Dipole moment: (1.027666, -7.500330, -0.529956) |e|*Ang

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

Kinetic:       -457.684773
Potential:     +336.817787
External:        +0.000000
XC:             -31.267148
Entropy (-ST):   -0.360957
Local:           +6.766776
--------------------------
Free energy:   -145.728314
Extrapolated:  -145.547836

Fermi level: -5.21192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73051    0.22099
  0   207     -5.62956    0.21886
  0   208     -5.51937    0.21241
  0   209     -5.34589    0.17610

  1   206     -5.53451    0.42747
  1   207     -5.30961    0.32288
  1   208     -5.15638    0.16205
  1   209     -4.98214    0.04058



Forces in eV/Ang:
  0 Cu    0.01440    0.00493    0.08225
  1 Cu   -0.01001   -0.03325   -0.16403
  2 Cu    0.00384   -0.00228    0.06125
  3 Cu    0.03500    0.13310    0.09148
  4 Cu   -0.05884    0.08758   -0.01920
  5 Cu    0.04933   -0.06950   -0.11849
  6 Cu    0.00609   -0.00962   -0.01223
  7 Cu   -0.01420    0.01178   -0.03436
  8 Cu    0.05821   -0.08555    0.00724
  9 Cu   -0.12962    0.09567   -0.07616
 10 Cu    0.01961    0.02704   -0.02254
 11 Cu   -0.06100    0.02384    0.09165
 12 Cu    0.07565   -0.00194    0.02965
 13 Cu   -0.00112    0.11402    0.00959
 14 Cu    0.00107   -0.01759   -0.00901
 15 Cu    0.86096   -0.38839   -0.64108
 16 Cu    0.03784    0.05760    0.03423
 17 Cu    0.03737   -0.01173    0.05737
 18 Cu   -0.00865   -0.01613    0.00356
 19 Cu   -0.01374   -0.48500    0.24266
 20 Cu    0.00460    0.00776    0.04981
 21 Cu    0.09996    0.05985   -0.07721
 22 Cu    0.00824    0.01525    0.00382
 23 Cu    0.02718   -0.03816    0.01209
 24 Cu   -0.08858   -0.00920    0.01783
 25 Cu    0.01830   -0.02510   -0.03860
 26 Cu    0.01093   -0.01777    0.00098
 27 Cu    0.01643   -0.00168   -0.00382
 28 Cu    0.02410   -0.00210    0.06959
 29 Cu   -0.04872   -0.00735   -0.01368
 30 Cu   -0.00018   -0.01554    0.03399
 31 Cu   -0.03080    0.06596   -0.03526
 32 Cu   -0.05921   -0.05757    0.06347
 33 Cu    0.00003    0.07731   -0.11587
 34 Cu   -0.01514    0.03067   -0.03676
 35 Cu   -0.01374   -0.13266    0.05625
 36 N     0.05619    0.36718    0.10385
 37 O     0.18590    0.09308    0.07643
 38 C     0.30190    0.53248    0.20495
 39 N    -0.21862    0.07699   -0.18787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.799523    2.749147   17.950518    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081006    1.521744   19.901904    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419751    2.093608   18.925102    ( 0.0000,  0.0000,  0.0000)
  39 N      1.177740    0.428778   17.482037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:20:01  -3.93   +inf  -145.547827    3      1      
iter:   2  19:21:27  -4.84  -3.73  -145.547704    2      1      
iter:   3  19:22:52  -5.36  -3.91  -145.547695    2      1      
iter:   4  19:24:18  -4.92  -4.05  -145.547662    2      1      
iter:   5  19:25:44  -5.78  -4.30  -145.547667    2      1      
iter:   6  19:27:09  -6.25  -4.30  -145.547689    2      1      
iter:   7  19:28:35  -5.61  -4.28  -145.547573    2      1      
iter:   8  19:30:01  -5.17  -4.37  -145.547761    2      1      
iter:   9  19:31:27  -5.99  -4.30  -145.547760    2      1      
iter:  10  19:32:53  -6.74  -4.26  -145.547664    2      1      
iter:  11  19:34:18  -5.33  -4.28  -145.547584    2      1      
iter:  12  19:35:44  -5.89  -4.44  -145.547601    2      1      
iter:  13  19:37:07  -6.87  -4.61  -145.547580    2      1      
iter:  14  19:38:30  -7.15  -4.68  -145.547587    2      1      
iter:  15  19:39:54  -6.49  -4.70  -145.547545    2      1      
iter:  16  19:41:17  -6.73  -4.75  -145.547544    2      1      
iter:  17  19:42:40  -7.20  -4.84  -145.547546    2      1      
iter:  18  19:44:04  -7.09  -4.94  -145.547553    2      1      
iter:  19  19:45:27  -7.96  -5.23  -145.547556    2      1      

Converged after 19 iterations.

Dipole moment: (1.037535, -7.517719, -0.532797) |e|*Ang

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

Kinetic:       -457.791729
Potential:     +336.907936
External:        +0.000000
XC:             -31.250894
Entropy (-ST):   -0.361023
Local:           +6.767643
--------------------------
Free energy:   -145.728067
Extrapolated:  -145.547556

Fermi level: -5.21524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73435    0.22099
  0   207     -5.63334    0.21888
  0   208     -5.52233    0.21237
  0   209     -5.34903    0.17603

  1   206     -5.53782    0.42746
  1   207     -5.31263    0.32262
  1   208     -5.16008    0.16244
  1   209     -4.98552    0.04060



Forces in eV/Ang:
  0 Cu    0.01477    0.00525    0.08129
  1 Cu   -0.00911   -0.03288   -0.16525
  2 Cu    0.00343   -0.00255    0.06270
  3 Cu    0.02668    0.12993    0.08230
  4 Cu   -0.05883    0.08762   -0.02029
  5 Cu    0.04943   -0.06918   -0.11877
  6 Cu    0.00634   -0.00909   -0.01043
  7 Cu   -0.01294    0.01327   -0.03319
  8 Cu    0.05833   -0.08559    0.00624
  9 Cu   -0.12930    0.09572   -0.07636
 10 Cu    0.02000    0.02689   -0.01984
 11 Cu   -0.05729    0.02579    0.09222
 12 Cu    0.07580   -0.00148    0.02868
 13 Cu   -0.00148    0.11433    0.00862
 14 Cu    0.00084   -0.01806   -0.00839
 15 Cu    0.81857   -0.37175   -0.60967
 16 Cu    0.03835    0.05751    0.03344
 17 Cu    0.03752   -0.01225    0.05626
 18 Cu   -0.00947   -0.01534    0.00459
 19 Cu   -0.00545   -0.48914    0.25058
 20 Cu    0.00468    0.00782    0.04883
 21 Cu    0.09933    0.05964   -0.07786
 22 Cu    0.00807    0.01418    0.00449
 23 Cu    0.02610   -0.03837    0.01427
 24 Cu   -0.08915   -0.00898    0.01675
 25 Cu    0.01775   -0.02456   -0.03935
 26 Cu    0.01124   -0.01757    0.00156
 27 Cu    0.01696   -0.00338   -0.00220
 28 Cu    0.02356   -0.00238    0.06885
 29 Cu   -0.04889   -0.00755   -0.01417
 30 Cu    0.00049   -0.01527    0.03465
 31 Cu   -0.04436    0.06796   -0.02367
 32 Cu   -0.05936   -0.05824    0.06250
 33 Cu    0.00036    0.07673   -0.11680
 34 Cu   -0.01542    0.03065   -0.03492
 35 Cu   -0.01665   -0.13604    0.05724
 36 N    -0.01383    0.29933    0.01573
 37 O     0.20591    0.06262    0.08491
 38 C     0.31317    0.53303    0.22737
 39 N    -0.11956    0.10438   -0.24141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797887    2.746825   17.947665    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083761    1.520865   19.902351    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421036    2.093796   18.925363    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180148    0.429765   17.480168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:48:59  -4.04   +inf  -145.549355    3      1      
iter:   2  19:50:25  -4.92  -3.72  -145.548380    2      1      
iter:   3  19:51:50  -5.47  -3.98  -145.548022    2      1      
iter:   4  19:53:16  -5.55  -4.10  -145.547908    2      1      
iter:   5  19:54:42  -6.10  -4.26  -145.547886    2      1      
iter:   6  19:56:07  -6.39  -4.28  -145.547881    2      1      
iter:   7  19:57:33  -6.01  -4.50  -145.547808    2      1      
iter:   8  19:58:58  -6.43  -4.58  -145.547815    2      1      
iter:   9  20:00:24  -6.59  -4.73  -145.547850    2      1      
iter:  10  20:01:49  -7.50  -4.84  -145.547846    2      1      

Converged after 10 iterations.

Dipole moment: (1.028561, -7.501922, -0.530736) |e|*Ang

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

Kinetic:       -457.703335
Potential:     +336.835828
External:        +0.000000
XC:             -31.266613
Entropy (-ST):   -0.360943
Local:           +6.766745
--------------------------
Free energy:   -145.728318
Extrapolated:  -145.547846

Fermi level: -5.21269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73133    0.22099
  0   207     -5.63038    0.21886
  0   208     -5.52018    0.21241
  0   209     -5.34673    0.17612

  1   206     -5.53535    0.42748
  1   207     -5.31032    0.32283
  1   208     -5.15719    0.16208
  1   209     -4.98293    0.04059



Forces in eV/Ang:
  0 Cu    0.01462    0.00499    0.08177
  1 Cu   -0.00969   -0.03329   -0.16446
  2 Cu    0.00336   -0.00200    0.06074
  3 Cu    0.03279    0.13136    0.09435
  4 Cu   -0.05891    0.08782   -0.01956
  5 Cu    0.04923   -0.06925   -0.11886
  6 Cu    0.00646   -0.00922   -0.01198
  7 Cu   -0.01480    0.01229   -0.03259
  8 Cu    0.05840   -0.08568    0.00694
  9 Cu   -0.12950    0.09560   -0.07632
 10 Cu    0.01975    0.02612   -0.02294
 11 Cu   -0.06168    0.02327    0.09336
 12 Cu    0.07578   -0.00190    0.02940
 13 Cu   -0.00137    0.11394    0.00916
 14 Cu    0.00129   -0.01812   -0.01188
 15 Cu    0.85410   -0.39109   -0.63690
 16 Cu    0.03804    0.05762    0.03397
 17 Cu    0.03732   -0.01191    0.05700
 18 Cu   -0.00952   -0.01553    0.00297
 19 Cu   -0.01505   -0.48487    0.24658
 20 Cu    0.00447    0.00779    0.04949
 21 Cu    0.09958    0.05975   -0.07726
 22 Cu    0.00810    0.01458    0.00356
 23 Cu    0.02670   -0.03785    0.01312
 24 Cu   -0.08893   -0.00913    0.01755
 25 Cu    0.01823   -0.02494   -0.03884
 26 Cu    0.01132   -0.01788    0.00110
 27 Cu    0.01910   -0.00330   -0.00295
 28 Cu    0.02401   -0.00213    0.06926
 29 Cu   -0.04862   -0.00723   -0.01400
 30 Cu    0.00038   -0.01460    0.03375
 31 Cu   -0.03001    0.06824   -0.03429
 32 Cu   -0.05925   -0.05786    0.06318
 33 Cu    0.00031    0.07721   -0.11607
 34 Cu   -0.01503    0.03058   -0.03545
 35 Cu   -0.01332   -0.12982    0.05763
 36 N     0.05232    0.37338    0.08632
 37 O     0.21467    0.09242    0.07437
 38 C     0.30544    0.53256    0.22677
 39 N    -0.19786    0.07774   -0.19828

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797642    2.746516   17.947312    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084357    1.520720   19.902506    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421168    2.093824   18.925433    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180613    0.429877   17.479975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:31  -5.12   +inf  -145.547839    2      1      
iter:   2  20:10:57  -6.20  -4.34  -145.547857    2      1      
iter:   3  20:12:22  -6.87  -4.44  -145.547852    2      1      
iter:   4  20:13:48  -5.88  -4.48  -145.547818    2      1      
iter:   5  20:15:14  -6.42  -4.73  -145.547830    2      1      
iter:   6  20:16:39  -6.56  -4.84  -145.547833    2      1      
iter:   7  20:18:03  -6.81  -5.07  -145.547837    2      1      
iter:   8  20:19:26  -7.31  -5.15  -145.547820    2      1      
iter:   9  20:20:49  -7.97  -5.32  -145.547819    1      1      

Converged after 9 iterations.

Dipole moment: (1.027714, -7.499795, -0.530316) |e|*Ang

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

Kinetic:       -457.737205
Potential:     +336.864740
External:        +0.000000
XC:             -31.262675
Entropy (-ST):   -0.360964
Local:           +6.767804
--------------------------
Free energy:   -145.728301
Extrapolated:  -145.547819

Fermi level: -5.21259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73115    0.22099
  0   207     -5.63032    0.21886
  0   208     -5.52005    0.21241
  0   209     -5.34668    0.17614

  1   206     -5.53526    0.42748
  1   207     -5.31022    0.32283
  1   208     -5.15707    0.16206
  1   209     -4.98285    0.04059



Forces in eV/Ang:
  0 Cu    0.01457    0.00504    0.08103
  1 Cu   -0.00975   -0.03333   -0.16516
  2 Cu    0.00251   -0.00228    0.06252
  3 Cu    0.03701    0.13401    0.09180
  4 Cu   -0.05886    0.08771   -0.02048
  5 Cu    0.04907   -0.06914   -0.11915
  6 Cu    0.00621   -0.00941   -0.01109
  7 Cu   -0.01407    0.01253   -0.03352
  8 Cu    0.05834   -0.08562    0.00607
  9 Cu   -0.12946    0.09539   -0.07674
 10 Cu    0.01935    0.02595   -0.02088
 11 Cu   -0.05913    0.02442    0.09200
 12 Cu    0.07580   -0.00175    0.02833
 13 Cu   -0.00114    0.11399    0.00841
 14 Cu    0.00089   -0.01800   -0.00844
 15 Cu    0.85953   -0.38772   -0.63788
 16 Cu    0.03816    0.05760    0.03302
 17 Cu    0.03744   -0.01172    0.05631
 18 Cu   -0.00979   -0.01483    0.00436
 19 Cu   -0.01096   -0.48598    0.24605
 20 Cu    0.00458    0.00780    0.04869
 21 Cu    0.09954    0.05974   -0.07752
 22 Cu    0.00878    0.01372    0.00430
 23 Cu    0.02664   -0.03825    0.01406
 24 Cu   -0.08896   -0.00912    0.01664
 25 Cu    0.01798   -0.02478   -0.03876
 26 Cu    0.01226   -0.01755    0.00194
 27 Cu    0.01775   -0.00275   -0.00211
 28 Cu    0.02382   -0.00221    0.06840
 29 Cu   -0.04850   -0.00723   -0.01431
 30 Cu    0.00087   -0.01437    0.03471
 31 Cu   -0.03332    0.06482   -0.03334
 32 Cu   -0.05927   -0.05794    0.06235
 33 Cu    0.00031    0.07701   -0.11626
 34 Cu   -0.01496    0.03086   -0.03478
 35 Cu   -0.01550   -0.13304    0.05529
 36 N     0.05185    0.36586    0.08499
 37 O     0.21113    0.09339    0.07230
 38 C     0.30643    0.52017    0.22109
 39 N    -0.20240    0.07928   -0.20405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.781335    2.726762   17.925786    ( 0.0000,  0.0000,  0.0000)
  37 O      2.122155    1.512034   19.912296    ( 0.0000,  0.0000,  0.0000)
  38 C      2.429705    2.094960   18.929702    ( 0.0000,  0.0000,  0.0000)
  39 N      1.209707    0.437141   17.467246    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:24:22  -2.01   +inf  -145.570460    3      1      
iter:   2  20:25:48  -2.94  -2.84  -145.541856    3      1      
iter:   3  20:27:13  -3.53  -3.04  -145.530650    2      1      
iter:   4  20:28:38  -3.33  -3.14  -145.524701    3      1      
iter:   5  20:30:04  -4.07  -3.30  -145.525243    2      1      
iter:   6  20:31:29  -4.57  -3.30  -145.520587    2      1      
iter:   7  20:32:55  -4.03  -3.44  -145.518390    3      1      
iter:   8  20:34:21  -4.55  -3.58  -145.518031    2      1      
iter:   9  20:35:47  -4.58  -3.67  -145.519087    3      1      
iter:  10  20:37:12  -5.12  -3.80  -145.519115    2      1      
iter:  11  20:38:38  -5.17  -3.83  -145.518174    2      1      
iter:  12  20:40:04  -4.92  -3.87  -145.517930    2      1      
iter:  13  20:41:29  -5.19  -4.05  -145.517993    2      1      
iter:  14  20:42:55  -5.59  -4.20  -145.518062    2      1      
iter:  15  20:44:20  -6.10  -4.19  -145.518122    2      1      
iter:  16  20:45:46  -6.18  -4.27  -145.518222    2      1      
iter:  17  20:47:12  -5.29  -4.29  -145.517820    2      1      
iter:  18  20:48:38  -5.61  -4.49  -145.517850    2      1      
iter:  19  20:50:04  -6.55  -4.60  -145.517845    2      1      
iter:  20  20:51:29  -7.00  -4.69  -145.517841    2      1      
iter:  21  20:52:55  -7.64  -4.71  -145.517846    2      1      

Converged after 21 iterations.

Dipole moment: (0.964350, -7.381960, -0.513662) |e|*Ang

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

Kinetic:       -457.271836
Potential:     +336.468951
External:        +0.000000
XC:             -31.336163
Entropy (-ST):   -0.360775
Local:           +6.801589
--------------------------
Free energy:   -145.698233
Extrapolated:  -145.517846

Fermi level: -5.19407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.70796    0.22093
  0   207     -5.60749    0.21872
  0   208     -5.50454    0.21269
  0   209     -5.33030    0.17692

  1   206     -5.51669    0.42747
  1   207     -5.29441    0.32521
  1   208     -5.13568    0.15913
  1   209     -4.96323    0.04019



Forces in eV/Ang:
  0 Cu    0.01383    0.00417    0.07946
  1 Cu   -0.01008   -0.03312   -0.16454
  2 Cu    0.00332    0.00267    0.06186
  3 Cu    0.18169    0.19041    0.20096
  4 Cu   -0.05933    0.08772   -0.02064
  5 Cu    0.04878   -0.06977   -0.12083
  6 Cu    0.00839   -0.00897   -0.01255
  7 Cu   -0.01767    0.01246   -0.04015
  8 Cu    0.05732   -0.08615    0.00602
  9 Cu   -0.12990    0.09527   -0.07806
 10 Cu    0.02200    0.02438   -0.02411
 11 Cu   -0.06553    0.01932    0.08963
 12 Cu    0.07602   -0.00162    0.02891
 13 Cu   -0.00132    0.11353    0.00853
 14 Cu    0.00041   -0.01900   -0.00891
 15 Cu    1.23725   -0.53462   -0.90844
 16 Cu    0.03795    0.05768    0.03303
 17 Cu    0.03694   -0.01186    0.05692
 18 Cu   -0.01230   -0.01593    0.00342
 19 Cu   -0.03919   -0.46645    0.21442
 20 Cu    0.00438    0.00757    0.04977
 21 Cu    0.09990    0.05996   -0.07747
 22 Cu    0.00853    0.01234    0.00249
 23 Cu    0.02615   -0.03645    0.00960
 24 Cu   -0.08838   -0.00890    0.01696
 25 Cu    0.01844   -0.02492   -0.03825
 26 Cu    0.01336   -0.01728    0.00102
 27 Cu    0.01899   -0.00211   -0.00236
 28 Cu    0.02489   -0.00173    0.06867
 29 Cu   -0.04824   -0.00685   -0.01458
 30 Cu    0.00118   -0.01488    0.03376
 31 Cu    0.02741    0.04641   -0.09516
 32 Cu   -0.05824   -0.05691    0.06254
 33 Cu   -0.00001    0.07724   -0.11584
 34 Cu   -0.01490    0.03221   -0.03244
 35 Cu   -0.00969   -0.11696    0.04262
 36 N     0.19059    0.70387    0.51378
 37 O     0.01731    0.35171   -0.05554
 38 C     0.31645    0.41195    0.09132
 39 N    -1.18722   -0.01551   -0.02334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797205    2.746141   17.946971    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085202    1.520579   19.902753    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421278    2.093802   18.925543    ( 0.0000,  0.0000,  0.0000)
  39 N      1.181146    0.430013   17.479745    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:06:01  -2.02   +inf  -145.590655    3      1      
iter:   2  21:07:26  -2.96  -2.85  -145.569018    3      1      
iter:   3  21:08:52  -3.55  -3.05  -145.560415    3      1      
iter:   4  21:10:17  -3.33  -3.15  -145.553130    3      1      
iter:   5  21:11:43  -4.10  -3.32  -145.553643    2      1      
iter:   6  21:13:08  -4.92  -3.32  -145.551290    2      1      
iter:   7  21:14:34  -3.82  -3.36  -145.548922    3      1      
iter:   8  21:15:59  -4.58  -3.60  -145.549080    2      1      
iter:   9  21:17:32  -4.80  -3.64  -145.549015    3      1      
iter:  10  21:19:06  -4.92  -3.78  -145.549546    2      1      
iter:  11  21:20:39  -4.63  -3.80  -145.548013    2      1      
iter:  12  21:22:13  -5.09  -3.88  -145.547918    2      1      
iter:  13  21:23:49  -5.59  -3.95  -145.547777    2      1      
iter:  14  21:25:26  -5.50  -4.06  -145.547935    2      1      
iter:  15  21:27:02  -6.19  -4.20  -145.547908    2      1      
iter:  16  21:28:38  -5.65  -4.24  -145.547842    2      1      
iter:  17  21:30:14  -5.70  -4.25  -145.547908    2      1      
iter:  18  21:31:50  -6.23  -4.25  -145.547850    2      1      
iter:  19  21:33:26  -6.18  -4.43  -145.547785    2      1      
iter:  20  21:35:02  -6.16  -4.47  -145.547778    2      1      
iter:  21  21:36:38  -6.27  -4.52  -145.547802    2      1      
iter:  22  21:38:15  -6.84  -4.80  -145.547808    2      1      
iter:  23  21:39:51  -6.86  -4.93  -145.547788    2      1      
iter:  24  21:41:27  -7.14  -5.06  -145.547785    2      1      
iter:  25  21:43:02  -8.06  -5.13  -145.547780    2      1      

Converged after 25 iterations.

Dipole moment: (1.026622, -7.497331, -0.529897) |e|*Ang

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

Kinetic:       -457.713699
Potential:     +336.845488
External:        +0.000000
XC:             -31.267305
Entropy (-ST):   -0.360964
Local:           +6.768217
--------------------------
Free energy:   -145.728262
Extrapolated:  -145.547780

Fermi level: -5.21218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73063    0.22098
  0   207     -5.62982    0.21886
  0   208     -5.51968    0.21241
  0   209     -5.34632    0.17616

  1   206     -5.53482    0.42747
  1   207     -5.30986    0.32288
  1   208     -5.15662    0.16202
  1   209     -4.98240    0.04058



Forces in eV/Ang:
  0 Cu    0.01452    0.00500    0.08094
  1 Cu   -0.00981   -0.03322   -0.16509
  2 Cu    0.00450   -0.00194    0.06283
  3 Cu    0.04031    0.13531    0.09446
  4 Cu   -0.05889    0.08766   -0.02057
  5 Cu    0.04911   -0.06932   -0.11936
  6 Cu    0.00672   -0.00882   -0.01087
  7 Cu   -0.01378    0.01254   -0.03317
  8 Cu    0.05826   -0.08565    0.00601
  9 Cu   -0.12952    0.09546   -0.07698
 10 Cu    0.02050    0.02728   -0.02087
 11 Cu   -0.05931    0.02436    0.09198
 12 Cu    0.07580   -0.00171    0.02824
 13 Cu   -0.00110    0.11399    0.00829
 14 Cu    0.00107   -0.01805   -0.00787
 15 Cu    0.86485   -0.38986   -0.64475
 16 Cu    0.03816    0.05760    0.03293
 17 Cu    0.03738   -0.01172    0.05628
 18 Cu   -0.00932   -0.01640    0.00478
 19 Cu   -0.01076   -0.48560    0.24443
 20 Cu    0.00461    0.00778    0.04861
 21 Cu    0.09970    0.05980   -0.07811
 22 Cu    0.00774    0.01500    0.00577
 23 Cu    0.02658   -0.03753    0.01252
 24 Cu   -0.08888   -0.00908    0.01659
 25 Cu    0.01805   -0.02480   -0.03933
 26 Cu    0.01001   -0.01782    0.00216
 27 Cu    0.01573   -0.00230   -0.00295
 28 Cu    0.02385   -0.00220    0.06828
 29 Cu   -0.04854   -0.00730   -0.01464
 30 Cu   -0.00022   -0.01589    0.03450
 31 Cu   -0.03338    0.06435   -0.03637
 32 Cu   -0.05923   -0.05788    0.06231
 33 Cu    0.00019    0.07706   -0.11686
 34 Cu   -0.01501    0.03071   -0.03621
 35 Cu   -0.01516   -0.13346    0.05519
 36 N     0.06412    0.37925    0.09412
 37 O     0.19636    0.09621    0.07363
 38 C     0.30944    0.52158    0.21586
 39 N    -0.22191    0.07532   -0.19227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797534    2.746502   17.947278    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084460    1.520692   19.902727    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421184    2.093752   18.925408    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180667    0.429916   17.479923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:59  -5.46   +inf  -145.547719    2      1      
iter:   2  21:48:36  -6.35  -4.42  -145.547774    2      1      
iter:   3  21:50:12  -6.88  -4.64  -145.547808    2      1      
iter:   4  21:51:49  -6.79  -4.74  -145.547796    2      1      
iter:   5  21:53:25  -7.23  -4.85  -145.547800    2      1      
iter:   6  21:55:02  -7.55  -4.90  -145.547794    2      1      

Converged after 6 iterations.

Dipole moment: (1.027570, -7.499310, -0.530332) |e|*Ang

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

Kinetic:       -457.743702
Potential:     +336.870693
External:        +0.000000
XC:             -31.259111
Entropy (-ST):   -0.360978
Local:           +6.764814
--------------------------
Free energy:   -145.728284
Extrapolated:  -145.547794

Fermi level: -5.21259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73116    0.22099
  0   207     -5.63030    0.21886
  0   208     -5.52000    0.21240
  0   209     -5.34665    0.17613

  1   206     -5.53522    0.42747
  1   207     -5.31023    0.32284
  1   208     -5.15708    0.16208
  1   209     -4.98284    0.04059



Forces in eV/Ang:
  0 Cu    0.01457    0.00504    0.08124
  1 Cu   -0.00954   -0.03314   -0.16467
  2 Cu    0.00301   -0.00193    0.06199
  3 Cu    0.03614    0.13364    0.09256
  4 Cu   -0.05890    0.08767   -0.02026
  5 Cu    0.04929   -0.06921   -0.11880
  6 Cu    0.00620   -0.00943   -0.01144
  7 Cu   -0.01388    0.01265   -0.03307
  8 Cu    0.05827   -0.08564    0.00624
  9 Cu   -0.12939    0.09560   -0.07648
 10 Cu    0.01986    0.02610   -0.02160
 11 Cu   -0.05971    0.02402    0.09264
 12 Cu    0.07578   -0.00172    0.02869
 13 Cu   -0.00132    0.11409    0.00893
 14 Cu    0.00085   -0.01793   -0.00845
 15 Cu    0.86258   -0.38894   -0.63967
 16 Cu    0.03811    0.05759    0.03335
 17 Cu    0.03740   -0.01197    0.05675
 18 Cu   -0.00950   -0.01529    0.00435
 19 Cu   -0.01346   -0.48488    0.24391
 20 Cu    0.00463    0.00779    0.04893
 21 Cu    0.09946    0.05968   -0.07731
 22 Cu    0.00831    0.01408    0.00429
 23 Cu    0.02675   -0.03812    0.01424
 24 Cu   -0.08892   -0.00909    0.01681
 25 Cu    0.01800   -0.02473   -0.03863
 26 Cu    0.01191   -0.01746    0.00150
 27 Cu    0.01614   -0.00249   -0.00179
 28 Cu    0.02389   -0.00222    0.06871
 29 Cu   -0.04868   -0.00736   -0.01399
 30 Cu    0.00059   -0.01482    0.03449
 31 Cu   -0.03115    0.06534   -0.03408
 32 Cu   -0.05926   -0.05789    0.06250
 33 Cu    0.00032    0.07697   -0.11604
 34 Cu   -0.01540    0.03065   -0.03559
 35 Cu   -0.01480   -0.13271    0.05614
 36 N     0.06279    0.36655    0.09908
 37 O     0.18633    0.10028    0.06168
 38 C     0.29910    0.51824    0.22506
 39 N    -0.22047    0.07814   -0.19460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798563    2.747316   17.948509    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082154    1.521277   19.902212    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420862    2.093651   18.925206    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179125    0.429654   17.480457    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:02:15  -4.49   +inf  -145.547730    2      1      
iter:   2  22:03:51  -5.42  -4.30  -145.547756    2      1      
iter:   3  22:05:28  -6.03  -4.39  -145.547751    2      1      
iter:   4  22:07:05  -5.53  -4.45  -145.547740    2      1      
iter:   5  22:08:41  -6.35  -4.65  -145.547746    2      1      
iter:   6  22:10:18  -6.34  -4.66  -145.547729    2      1      
iter:   7  22:11:54  -6.56  -4.90  -145.547743    2      1      
iter:   8  22:13:31  -7.30  -4.94  -145.547732    2      1      
iter:   9  22:15:07  -7.50  -5.08  -145.547724    2      1      

Converged after 9 iterations.

Dipole moment: (1.029654, -7.503346, -0.531602) |e|*Ang

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

Kinetic:       -457.759503
Potential:     +336.880837
External:        +0.000000
XC:             -31.257193
Entropy (-ST):   -0.360987
Local:           +6.768628
--------------------------
Free energy:   -145.728218
Extrapolated:  -145.547724

Fermi level: -5.21393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73269    0.22099
  0   207     -5.63198    0.21888
  0   208     -5.52114    0.21238
  0   209     -5.34795    0.17611

  1   206     -5.53659    0.42748
  1   207     -5.31140    0.32269
  1   208     -5.15854    0.16220
  1   209     -4.98430    0.04064



Forces in eV/Ang:
  0 Cu    0.01461    0.00509    0.08156
  1 Cu   -0.00967   -0.03323   -0.16497
  2 Cu    0.00259   -0.00278    0.06311
  3 Cu    0.02983    0.13085    0.08387
  4 Cu   -0.05884    0.08770   -0.02022
  5 Cu    0.04917   -0.06916   -0.11878
  6 Cu    0.00589   -0.00950   -0.01094
  7 Cu   -0.01339    0.01246   -0.03479
  8 Cu    0.05845   -0.08556    0.00633
  9 Cu   -0.12935    0.09551   -0.07655
 10 Cu    0.01893    0.02630   -0.02034
 11 Cu   -0.05832    0.02554    0.09107
 12 Cu    0.07582   -0.00170    0.02853
 13 Cu   -0.00119    0.11401    0.00838
 14 Cu    0.00069   -0.01771   -0.00741
 15 Cu    0.84378   -0.38083   -0.62690
 16 Cu    0.03824    0.05760    0.03331
 17 Cu    0.03746   -0.01182    0.05635
 18 Cu   -0.00933   -0.01499    0.00527
 19 Cu   -0.00890   -0.48575    0.24451
 20 Cu    0.00461    0.00783    0.04887
 21 Cu    0.09941    0.05971   -0.07748
 22 Cu    0.00895    0.01395    0.00519
 23 Cu    0.02703   -0.03806    0.01334
 24 Cu   -0.08901   -0.00913    0.01696
 25 Cu    0.01794   -0.02465   -0.03839
 26 Cu    0.01203   -0.01750    0.00229
 27 Cu    0.01664   -0.00286   -0.00299
 28 Cu    0.02363   -0.00232    0.06871
 29 Cu   -0.04854   -0.00732   -0.01416
 30 Cu    0.00060   -0.01463    0.03510
 31 Cu   -0.03682    0.06559   -0.03128
 32 Cu   -0.05938   -0.05802    0.06264
 33 Cu    0.00039    0.07690   -0.11609
 34 Cu   -0.01468    0.03088   -0.03535
 35 Cu   -0.01590   -0.13491    0.05484
 36 N     0.03209    0.34255    0.05517
 37 O     0.20760    0.09012    0.05692
 38 C     0.29435    0.51225    0.24504
 39 N    -0.17045    0.08474   -0.21408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797746    2.746547   17.947639    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083806    1.520945   19.902510    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421145    2.093706   18.925431    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180223    0.429893   17.479994    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:23:35  -4.62   +inf  -145.548586    2      1      
iter:   2  22:25:12  -5.61  -4.04  -145.548205    2      1      
iter:   3  22:26:49  -5.96  -4.26  -145.547920    2      1      
iter:   4  22:28:25  -5.56  -4.39  -145.547800    2      1      
iter:   5  22:30:02  -6.25  -4.63  -145.547798    1      1      
iter:   6  22:31:39  -6.58  -4.65  -145.547789    2      1      
iter:   7  22:33:16  -6.70  -4.85  -145.547786    2      1      
iter:   8  22:34:52  -6.66  -4.84  -145.547768    2      1      
iter:   9  22:36:29  -7.09  -5.16  -145.547774    2      1      
iter:  10  22:38:05  -7.98  -5.19  -145.547777    2      1      

Converged after 10 iterations.

Dipole moment: (1.027625, -7.499338, -0.530650) |e|*Ang

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

Kinetic:       -457.745853
Potential:     +336.872792
External:        +0.000000
XC:             -31.263559
Entropy (-ST):   -0.360974
Local:           +6.769330
--------------------------
Free energy:   -145.728264
Extrapolated:  -145.547777

Fermi level: -5.21278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73147    0.22099
  0   207     -5.63056    0.21887
  0   208     -5.52016    0.21240
  0   209     -5.34683    0.17613

  1   206     -5.53540    0.42747
  1   207     -5.31038    0.32281
  1   208     -5.15731    0.16212
  1   209     -4.98306    0.04060



Forces in eV/Ang:
  0 Cu    0.01458    0.00504    0.08140
  1 Cu   -0.00934   -0.03304   -0.16470
  2 Cu    0.00372   -0.00133    0.06199
  3 Cu    0.03352    0.13243    0.09148
  4 Cu   -0.05891    0.08762   -0.01988
  5 Cu    0.04938   -0.06925   -0.11880
  6 Cu    0.00665   -0.00908   -0.01108
  7 Cu   -0.01416    0.01326   -0.03365
  8 Cu    0.05819   -0.08565    0.00668
  9 Cu   -0.12940    0.09568   -0.07636
 10 Cu    0.02072    0.02629   -0.02170
 11 Cu   -0.05932    0.02355    0.09197
 12 Cu    0.07582   -0.00165    0.02909
 13 Cu   -0.00145    0.11418    0.00916
 14 Cu    0.00124   -0.01810   -0.00970
 15 Cu    0.85598   -0.38907   -0.63797
 16 Cu    0.03825    0.05759    0.03369
 17 Cu    0.03741   -0.01210    0.05692
 18 Cu   -0.00989   -0.01574    0.00411
 19 Cu   -0.01288   -0.48504    0.24519
 20 Cu    0.00464    0.00781    0.04935
 21 Cu    0.09944    0.05964   -0.07742
 22 Cu    0.00778    0.01430    0.00456
 23 Cu    0.02591   -0.03785    0.01264
 24 Cu   -0.08895   -0.00902    0.01723
 25 Cu    0.01794   -0.02468   -0.03892
 26 Cu    0.01087   -0.01732    0.00201
 27 Cu    0.01668   -0.00296   -0.00340
 28 Cu    0.02379   -0.00220    0.06910
 29 Cu   -0.04885   -0.00744   -0.01409
 30 Cu    0.00056   -0.01547    0.03428
 31 Cu   -0.03256    0.06660   -0.03378
 32 Cu   -0.05920   -0.05800    0.06289
 33 Cu    0.00033    0.07689   -0.11637
 34 Cu   -0.01573    0.03047   -0.03531
 35 Cu   -0.01483   -0.13255    0.05575
 36 N     0.05490    0.37665    0.07936
 37 O     0.21352    0.09037    0.07229
 38 C     0.29917    0.52176    0.23111
 39 N    -0.19703    0.07795   -0.19991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.796521    2.745526   17.946148    ( 0.0000,  0.0000,  0.0000)
  37 O      2.086662    1.520108   19.903351    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421381    2.093707   18.925765    ( 0.0000,  0.0000,  0.0000)
  39 N      1.182049    0.430279   17.479314    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:43:25  -4.31   +inf  -145.547839    2      1      
iter:   2  22:45:02  -5.23  -4.24  -145.547768    2      1      
iter:   3  22:46:39  -5.85  -4.28  -145.547696    2      1      
iter:   4  22:48:16  -5.95  -4.33  -145.547611    2      1      
iter:   5  22:49:53  -6.78  -4.46  -145.547619    2      1      
iter:   6  22:51:30  -6.40  -4.46  -145.547570    2      1      
iter:   7  22:53:07  -6.40  -4.61  -145.547557    2      1      
iter:   8  22:54:43  -7.34  -4.66  -145.547565    2      1      
iter:   9  22:56:20  -6.95  -4.71  -145.547587    2      1      
iter:  10  22:57:56  -6.64  -4.82  -145.547618    2      1      
iter:  11  22:59:32  -7.55  -5.04  -145.547617    2      1      

Converged after 11 iterations.

Dipole moment: (1.023927, -7.493563, -0.529015) |e|*Ang

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

Kinetic:       -457.674463
Potential:     +336.809359
External:        +0.000000
XC:             -31.268842
Entropy (-ST):   -0.360922
Local:           +6.766789
--------------------------
Free energy:   -145.728078
Extrapolated:  -145.547617

Fermi level: -5.21119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72932    0.22098
  0   207     -5.62864    0.21886
  0   208     -5.51893    0.21243
  0   209     -5.34559    0.17625

  1   206     -5.53388    0.42748
  1   207     -5.30895    0.32295
  1   208     -5.15549    0.16188
  1   209     -4.98134    0.04055



Forces in eV/Ang:
  0 Cu    0.01444    0.00494    0.08109
  1 Cu   -0.01026   -0.03342   -0.16488
  2 Cu    0.00314   -0.00279    0.06204
  3 Cu    0.04531    0.13681    0.10065
  4 Cu   -0.05879    0.08774   -0.02057
  5 Cu    0.04900   -0.06950   -0.11937
  6 Cu    0.00633   -0.00939   -0.01199
  7 Cu   -0.01368    0.01067   -0.03450
  8 Cu    0.05836   -0.08560    0.00600
  9 Cu   -0.12978    0.09545   -0.07682
 10 Cu    0.01855    0.02642   -0.02201
 11 Cu   -0.06228    0.02437    0.09130
 12 Cu    0.07565   -0.00192    0.02836
 13 Cu   -0.00102    0.11390    0.00849
 14 Cu    0.00054   -0.01834   -0.01111
 15 Cu    0.87500   -0.39715   -0.65306
 16 Cu    0.03793    0.05754    0.03305
 17 Cu    0.03736   -0.01159    0.05655
 18 Cu   -0.00948   -0.01526    0.00312
 19 Cu   -0.01568   -0.48558    0.24456
 20 Cu    0.00436    0.00771    0.04857
 21 Cu    0.09997    0.05986   -0.07760
 22 Cu    0.00858    0.01433    0.00362
 23 Cu    0.02696   -0.03795    0.01102
 24 Cu   -0.08864   -0.00915    0.01674
 25 Cu    0.01845   -0.02503   -0.03866
 26 Cu    0.01210   -0.01798    0.00162
 27 Cu    0.02057   -0.00308   -0.00401
 28 Cu    0.02400   -0.00206    0.06834
 29 Cu   -0.04838   -0.00713   -0.01455
 30 Cu    0.00048   -0.01373    0.03395
 31 Cu   -0.02825    0.06609   -0.03715
 32 Cu   -0.05908   -0.05766    0.06240
 33 Cu    0.00015    0.07740   -0.11626
 34 Cu   -0.01414    0.03097   -0.03491
 35 Cu   -0.01296   -0.12936    0.05575
 36 N     0.07718    0.39466    0.13323
 37 O     0.19633    0.10752    0.06436
 38 C     0.31172    0.52696    0.20645
 39 N    -0.25587    0.06655   -0.18470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797295    2.746229   17.947305    ( 0.0000,  0.0000,  0.0000)
  37 O      2.084717    1.520715   19.902767    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421186    2.093686   18.925574    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180819    0.429999   17.479798    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:06:27  -4.55   +inf  -145.547781    3      1      
iter:   2  23:08:03  -5.52  -4.12  -145.547718    2      1      
iter:   3  23:09:39  -5.81  -4.22  -145.547677    2      1      
iter:   4  23:11:16  -6.27  -4.43  -145.547715    2      1      
iter:   5  23:12:52  -7.06  -4.53  -145.547713    2      1      
iter:   6  23:14:28  -5.93  -4.51  -145.547789    2      1      
iter:   7  23:16:05  -6.48  -4.75  -145.547801    2      1      
iter:   8  23:17:42  -6.99  -4.71  -145.547753    2      1      
iter:   9  23:19:18  -6.59  -4.84  -145.547725    2      1      
iter:  10  23:20:51  -7.37  -5.06  -145.547728    2      1      
iter:  11  23:22:24  -7.86  -5.14  -145.547727    2      1      

Converged after 11 iterations.

Dipole moment: (1.026906, -7.497553, -0.530190) |e|*Ang

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

Kinetic:       -457.724927
Potential:     +336.852526
External:        +0.000000
XC:             -31.265403
Entropy (-ST):   -0.361008
Local:           +6.770580
--------------------------
Free energy:   -145.728231
Extrapolated:  -145.547727

Fermi level: -5.21261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73117    0.22099
  0   207     -5.63039    0.21887
  0   208     -5.52000    0.21240
  0   209     -5.34665    0.17612

  1   206     -5.53523    0.42747
  1   207     -5.31023    0.32282
  1   208     -5.15714    0.16211
  1   209     -4.98290    0.04060



Forces in eV/Ang:
  0 Cu    0.01464    0.00508    0.08048
  1 Cu   -0.00907   -0.03296   -0.16559
  2 Cu    0.00303   -0.00126    0.06288
  3 Cu    0.03749    0.13409    0.09140
  4 Cu   -0.05891    0.08765   -0.02090
  5 Cu    0.04940   -0.06903   -0.11944
  6 Cu    0.00644   -0.00919   -0.01075
  7 Cu   -0.01413    0.01357   -0.03399
  8 Cu    0.05825   -0.08564    0.00567
  9 Cu   -0.12916    0.09565   -0.07714
 10 Cu    0.02064    0.02596   -0.02074
 11 Cu   -0.05797    0.02433    0.09205
 12 Cu    0.07591   -0.00152    0.02802
 13 Cu   -0.00154    0.11418    0.00807
 14 Cu    0.00120   -0.01783   -0.00776
 15 Cu    0.86316   -0.38855   -0.64003
 16 Cu    0.03840    0.05761    0.03271
 17 Cu    0.03744   -0.01219    0.05588
 18 Cu   -0.01007   -0.01536    0.00502
 19 Cu   -0.01009   -0.48469    0.24464
 20 Cu    0.00473    0.00784    0.04842
 21 Cu    0.09910    0.05959   -0.07809
 22 Cu    0.00822    0.01380    0.00499
 23 Cu    0.02608   -0.03817    0.01389
 24 Cu   -0.08913   -0.00905    0.01621
 25 Cu    0.01768   -0.02446   -0.03941
 26 Cu    0.01141   -0.01711    0.00221
 27 Cu    0.01587   -0.00261   -0.00226
 28 Cu    0.02361   -0.00234    0.06817
 29 Cu   -0.04882   -0.00745   -0.01476
 30 Cu    0.00086   -0.01562    0.03509
 31 Cu   -0.03406    0.06502   -0.03314
 32 Cu   -0.05933   -0.05812    0.06197
 33 Cu    0.00045    0.07661   -0.11702
 34 Cu   -0.01571    0.03068   -0.03504
 35 Cu   -0.01580   -0.13444    0.05487
 36 N     0.06490    0.37133    0.08855
 37 O     0.19090    0.09237    0.07144
 38 C     0.30527    0.51653    0.21942
 39 N    -0.21540    0.07630   -0.19664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797621    2.746429   17.947652    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083760    1.520894   19.902544    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421172    2.093646   18.925573    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180324    0.429953   17.479893    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:26:22  -5.15   +inf  -145.548042    2      1      
iter:   2  23:27:59  -6.19  -4.39  -145.547939    2      1      
iter:   3  23:29:35  -6.77  -4.49  -145.547867    2      1      
iter:   4  23:31:12  -5.99  -4.58  -145.547723    2      1      
iter:   5  23:32:48  -6.81  -4.91  -145.547720    2      1      
iter:   6  23:34:25  -7.06  -4.95  -145.547716    2      1      
iter:   7  23:36:01  -6.82  -5.12  -145.547708    2      1      
iter:   8  23:37:36  -8.08  -5.11  -145.547714    2      1      

Converged after 8 iterations.

Dipole moment: (1.027386, -7.498274, -0.530517) |e|*Ang

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

Kinetic:       -457.702654
Potential:     +336.834820
External:        +0.000000
XC:             -31.268126
Entropy (-ST):   -0.361008
Local:           +6.768751
--------------------------
Free energy:   -145.728217
Extrapolated:  -145.547714

Fermi level: -5.21255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73117    0.22099
  0   207     -5.63038    0.21887
  0   208     -5.51984    0.21239
  0   209     -5.34651    0.17610

  1   206     -5.53513    0.42746
  1   207     -5.31014    0.32280
  1   208     -5.15710    0.16214
  1   209     -4.98288    0.04062



Forces in eV/Ang:
  0 Cu    0.01467    0.00506    0.08178
  1 Cu   -0.00891   -0.03283   -0.16476
  2 Cu    0.00365   -0.00105    0.06215
  3 Cu    0.03468    0.13291    0.09078
  4 Cu   -0.05896    0.08763   -0.01946
  5 Cu    0.04953   -0.06904   -0.11866
  6 Cu    0.00656   -0.00892   -0.01114
  7 Cu   -0.01371    0.01361   -0.03400
  8 Cu    0.05818   -0.08566    0.00706
  9 Cu   -0.12913    0.09578   -0.07633
 10 Cu    0.02116    0.02619   -0.02156
 11 Cu   -0.05850    0.02407    0.09181
 12 Cu    0.07589   -0.00145    0.02949
 13 Cu   -0.00170    0.11423    0.00900
 14 Cu    0.00136   -0.01788   -0.00895
 15 Cu    0.85874   -0.38792   -0.63839
 16 Cu    0.03846    0.05759    0.03411
 17 Cu    0.03744   -0.01237    0.05669
 18 Cu   -0.01001   -0.01577    0.00443
 19 Cu   -0.01189   -0.48480    0.24413
 20 Cu    0.00476    0.00784    0.04984
 21 Cu    0.09902    0.05953   -0.07745
 22 Cu    0.00774    0.01410    0.00484
 23 Cu    0.02598   -0.03797    0.01264
 24 Cu   -0.08913   -0.00901    0.01762
 25 Cu    0.01768   -0.02445   -0.03892
 26 Cu    0.01067   -0.01706    0.00161
 27 Cu    0.01527   -0.00272   -0.00319
 28 Cu    0.02360   -0.00232    0.06958
 29 Cu   -0.04898   -0.00749   -0.01404
 30 Cu    0.00068   -0.01606    0.03426
 31 Cu   -0.03333    0.06578   -0.03364
 32 Cu   -0.05930   -0.05816    0.06328
 33 Cu    0.00048    0.07655   -0.11651
 34 Cu   -0.01587    0.03049   -0.03593
 35 Cu   -0.01517   -0.13388    0.05531
 36 N     0.06343    0.37029    0.08653
 37 O     0.19159    0.09019    0.07228
 38 C     0.30083    0.52313    0.22039
 39 N    -0.20833    0.07803   -0.19497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797904    2.746431   17.947875    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083003    1.521066   19.902357    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421206    2.093592   18.925549    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179893    0.430010   17.479861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:03  -5.20   +inf  -145.548053    2      1      
iter:   2  23:44:40  -6.28  -4.34  -145.547924    2      1      
iter:   3  23:46:16  -6.68  -4.45  -145.547806    2      1      
iter:   4  23:47:53  -6.30  -4.59  -145.547717    2      1      
iter:   5  23:49:30  -6.65  -4.89  -145.547694    2      1      
iter:   6  23:51:06  -6.63  -5.00  -145.547665    2      1      
iter:   7  23:52:36  -7.00  -5.23  -145.547658    2      1      
iter:   8  23:54:06  -7.44  -5.27  -145.547681    2      1      

Converged after 8 iterations.

Dipole moment: (1.026446, -7.497518, -0.530565) |e|*Ang

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

Kinetic:       -457.681196
Potential:     +336.816013
External:        +0.000000
XC:             -31.271177
Entropy (-ST):   -0.360966
Local:           +6.769162
--------------------------
Free energy:   -145.728164
Extrapolated:  -145.547681

Fermi level: -5.21268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73133    0.22099
  0   207     -5.63049    0.21887
  0   208     -5.52006    0.21240
  0   209     -5.34679    0.17615

  1   206     -5.53532    0.42747
  1   207     -5.31025    0.32278
  1   208     -5.15718    0.16209
  1   209     -4.98304    0.04063



Forces in eV/Ang:
  0 Cu    0.01446    0.00502    0.08175
  1 Cu   -0.00993   -0.03326   -0.16456
  2 Cu    0.00329   -0.00247    0.06205
  3 Cu    0.03205    0.13168    0.08722
  4 Cu   -0.05882    0.08758   -0.01988
  5 Cu    0.04923   -0.06943   -0.11864
  6 Cu    0.00613   -0.00937   -0.01158
  7 Cu   -0.01357    0.01231   -0.03495
  8 Cu    0.05827   -0.08556    0.00665
  9 Cu   -0.12959    0.09558   -0.07634
 10 Cu    0.01933    0.02659   -0.02141
 11 Cu   -0.05978    0.02473    0.09073
 12 Cu    0.07569   -0.00181    0.02898
 13 Cu   -0.00113    0.11406    0.00899
 14 Cu    0.00073   -0.01780   -0.00856
 15 Cu    0.85326   -0.38548   -0.63527
 16 Cu    0.03802    0.05758    0.03366
 17 Cu    0.03742   -0.01177    0.05688
 18 Cu   -0.00908   -0.01545    0.00440
 19 Cu   -0.01069   -0.48575    0.24453
 20 Cu    0.00460    0.00777    0.04923
 21 Cu    0.09978    0.05978   -0.07724
 22 Cu    0.00850    0.01440    0.00451
 23 Cu    0.02702   -0.03786    0.01220
 24 Cu   -0.08870   -0.00913    0.01730
 25 Cu    0.01819   -0.02491   -0.03848
 26 Cu    0.01160   -0.01769    0.00161
 27 Cu    0.01681   -0.00296   -0.00380
 28 Cu    0.02392   -0.00216    0.06900
 29 Cu   -0.04863   -0.00735   -0.01396
 30 Cu    0.00020   -0.01479    0.03445
 31 Cu   -0.03476    0.06595   -0.03301
 32 Cu   -0.05922   -0.05777    0.06295
 33 Cu    0.00016    0.07718   -0.11592
 34 Cu   -0.01501    0.03068   -0.03584
 35 Cu   -0.01487   -0.13359    0.05472
 36 N     0.05666    0.36863    0.07514
 37 O     0.20058    0.08600    0.07544
 38 C     0.29776    0.52250    0.22325
 39 N    -0.19516    0.07989   -0.20226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797783    2.746278   17.947759    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083221    1.521006   19.902419    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421236    2.093578   18.925567    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180051    0.430100   17.479712    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:58:03  -6.14   +inf  -145.547690    2      1      
iter:   2  23:59:40  -7.18  -4.54  -145.547665    2      1      
iter:   3  00:01:16  -7.15  -4.66  -145.547643    2      1      
iter:   4  00:02:51  -7.22  -4.98  -145.547655    2      1      
iter:   5  00:04:24  -7.78  -5.27  -145.547657    2      1      

Converged after 5 iterations.

Dipole moment: (1.025595, -7.495843, -0.530686) |e|*Ang

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

Kinetic:       -457.714299
Potential:     +336.847473
External:        +0.000000
XC:             -31.268984
Entropy (-ST):   -0.360983
Local:           +6.768644
--------------------------
Free energy:   -145.728149
Extrapolated:  -145.547657

Fermi level: -5.21288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73151    0.22099
  0   207     -5.63068    0.21887
  0   208     -5.52024    0.21240
  0   209     -5.34695    0.17613

  1   206     -5.53553    0.42747
  1   207     -5.31044    0.32277
  1   208     -5.15740    0.16211
  1   209     -4.98325    0.04064



Forces in eV/Ang:
  0 Cu    0.01463    0.00507    0.08126
  1 Cu   -0.00948   -0.03310   -0.16486
  2 Cu    0.00304   -0.00189    0.06233
  3 Cu    0.03196    0.13206    0.08704
  4 Cu   -0.05891    0.08769   -0.02016
  5 Cu    0.04925   -0.06911   -0.11886
  6 Cu    0.00641   -0.00933   -0.01098
  7 Cu   -0.01410    0.01310   -0.03353
  8 Cu    0.05829   -0.08565    0.00633
  9 Cu   -0.12938    0.09551   -0.07654
 10 Cu    0.01997    0.02636   -0.02094
 11 Cu   -0.05850    0.02425    0.09177
 12 Cu    0.07588   -0.00166    0.02864
 13 Cu   -0.00130    0.11408    0.00879
 14 Cu    0.00089   -0.01802   -0.00831
 15 Cu    0.85521   -0.38570   -0.63453
 16 Cu    0.03827    0.05766    0.03334
 17 Cu    0.03739   -0.01194    0.05661
 18 Cu   -0.00985   -0.01536    0.00444
 19 Cu   -0.00974   -0.48559    0.24634
 20 Cu    0.00467    0.00784    0.04901
 21 Cu    0.09938    0.05960   -0.07745
 22 Cu    0.00827    0.01397    0.00456
 23 Cu    0.02650   -0.03823    0.01420
 24 Cu   -0.08907   -0.00910    0.01689
 25 Cu    0.01792   -0.02465   -0.03879
 26 Cu    0.01175   -0.01745    0.00210
 27 Cu    0.01661   -0.00268   -0.00213
 28 Cu    0.02376   -0.00225    0.06868
 29 Cu   -0.04865   -0.00735   -0.01410
 30 Cu    0.00070   -0.01499    0.03464
 31 Cu   -0.03490    0.06495   -0.03246
 32 Cu   -0.05932   -0.05808    0.06256
 33 Cu    0.00034    0.07687   -0.11627
 34 Cu   -0.01530    0.03080   -0.03510
 35 Cu   -0.01611   -0.13412    0.05501
 36 N     0.04967    0.37331    0.06771
 37 O     0.21794    0.08247    0.08072
 38 C     0.29987    0.52062    0.22331
 39 N    -0.18585    0.07977   -0.20539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797476    2.745568   17.947365    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083514    1.520893   19.902521    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421439    2.093454   18.925568    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180386    0.430593   17.478904    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:59  -5.41   +inf  -145.547827    2      1      
iter:   2  00:11:35  -6.35  -4.29  -145.547681    2      1      
iter:   3  00:13:11  -6.63  -4.44  -145.547548    2      1      
iter:   4  00:14:47  -6.73  -4.61  -145.547532    2      1      
iter:   5  00:16:24  -7.27  -4.83  -145.547523    2      1      
iter:   6  00:18:00  -7.38  -4.88  -145.547520    2      1      
iter:   7  00:19:36  -7.48  -5.09  -145.547507    2      1      

Converged after 7 iterations.

Dipole moment: (1.021100, -7.487737, -0.530423) |e|*Ang

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

Kinetic:       -457.693561
Potential:     +336.832830
External:        +0.000000
XC:             -31.276419
Entropy (-ST):   -0.360992
Local:           +6.770139
--------------------------
Free energy:   -145.728003
Extrapolated:  -145.547507

Fermi level: -5.21283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73139    0.22099
  0   207     -5.63065    0.21887
  0   208     -5.52024    0.21240
  0   209     -5.34704    0.17619

  1   206     -5.53554    0.42748
  1   207     -5.31034    0.32273
  1   208     -5.15730    0.16205
  1   209     -4.98329    0.04067



Forces in eV/Ang:
  0 Cu    0.01463    0.00500    0.08068
  1 Cu   -0.00936   -0.03311   -0.16531
  2 Cu    0.00245   -0.00149    0.06172
  3 Cu    0.03031    0.13092    0.08869
  4 Cu   -0.05896    0.08774   -0.02073
  5 Cu    0.04922   -0.06910   -0.11911
  6 Cu    0.00637   -0.00913   -0.01091
  7 Cu   -0.01463    0.01344   -0.03287
  8 Cu    0.05834   -0.08568    0.00583
  9 Cu   -0.12933    0.09551   -0.07678
 10 Cu    0.02016    0.02541   -0.02156
 11 Cu   -0.05901    0.02355    0.09221
 12 Cu    0.07594   -0.00168    0.02815
 13 Cu   -0.00140    0.11413    0.00847
 14 Cu    0.00148   -0.01795   -0.01001
 15 Cu    0.86310   -0.39102   -0.64020
 16 Cu    0.03833    0.05767    0.03285
 17 Cu    0.03743   -0.01203    0.05635
 18 Cu   -0.01004   -0.01482    0.00434
 19 Cu   -0.01252   -0.48446    0.24554
 20 Cu    0.00463    0.00785    0.04854
 21 Cu    0.09927    0.05961   -0.07758
 22 Cu    0.00840    0.01368    0.00468
 23 Cu    0.02629   -0.03747    0.01410
 24 Cu   -0.08913   -0.00906    0.01645
 25 Cu    0.01786   -0.02455   -0.03895
 26 Cu    0.01170   -0.01734    0.00207
 27 Cu    0.01757   -0.00379   -0.00188
 28 Cu    0.02373   -0.00225    0.06821
 29 Cu   -0.04866   -0.00733   -0.01437
 30 Cu    0.00094   -0.01486    0.03469
 31 Cu   -0.03168    0.06568   -0.03353
 32 Cu   -0.05930   -0.05809    0.06213
 33 Cu    0.00046    0.07678   -0.11650
 34 Cu   -0.01548    0.03068   -0.03490
 35 Cu   -0.01533   -0.13153    0.05481
 36 N     0.07212    0.39166    0.07659
 37 O     0.21056    0.08598    0.07931
 38 C     0.29521    0.51328    0.23172
 39 N    -0.20684    0.07503   -0.19653

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797630    2.745823   17.947405    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083327    1.520825   19.902591    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421327    2.093361   18.925577    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180234    0.430550   17.478977    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:09  -5.88   +inf  -145.547499    2      1      
iter:   2  00:29:45  -6.78  -4.20  -145.547558    2      1      
iter:   3  00:31:22  -7.16  -4.51  -145.547586    2      1      
iter:   4  00:32:59  -6.59  -4.63  -145.547521    2      1      
iter:   5  00:34:36  -6.97  -4.93  -145.547513    2      1      
iter:   6  00:36:13  -7.59  -4.99  -145.547509    2      1      

Converged after 6 iterations.

Dipole moment: (1.021525, -7.488797, -0.530228) |e|*Ang

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

Kinetic:       -457.706506
Potential:     +336.844153
External:        +0.000000
XC:             -31.269553
Entropy (-ST):   -0.361006
Local:           +6.764899
--------------------------
Free energy:   -145.728012
Extrapolated:  -145.547509

Fermi level: -5.21247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73105    0.22099
  0   207     -5.63035    0.21887
  0   208     -5.51981    0.21240
  0   209     -5.34661    0.17616

  1   206     -5.53513    0.42748
  1   207     -5.30998    0.32273
  1   208     -5.15696    0.16209
  1   209     -4.98291    0.04066



Forces in eV/Ang:
  0 Cu    0.01466    0.00504    0.08111
  1 Cu   -0.00933   -0.03311   -0.16480
  2 Cu    0.00302   -0.00164    0.06221
  3 Cu    0.02769    0.12976    0.08705
  4 Cu   -0.05898    0.08775   -0.02031
  5 Cu    0.04926   -0.06900   -0.11890
  6 Cu    0.00646   -0.00913   -0.01091
  7 Cu   -0.01433    0.01318   -0.03259
  8 Cu    0.05832   -0.08570    0.00617
  9 Cu   -0.12926    0.09551   -0.07662
 10 Cu    0.02034    0.02604   -0.02135
 11 Cu   -0.05918    0.02340    0.09296
 12 Cu    0.07595   -0.00164    0.02851
 13 Cu   -0.00140    0.11406    0.00864
 14 Cu    0.00113   -0.01796   -0.00834
 15 Cu    0.86479   -0.39105   -0.64095
 16 Cu    0.03833    0.05764    0.03321
 17 Cu    0.03739   -0.01199    0.05647
 18 Cu   -0.00987   -0.01549    0.00485
 19 Cu   -0.01383   -0.48145    0.24152
 20 Cu    0.00465    0.00786    0.04888
 21 Cu    0.09921    0.05957   -0.07755
 22 Cu    0.00805    0.01404    0.00506
 23 Cu    0.02660   -0.03796    0.01461
 24 Cu   -0.08918   -0.00906    0.01672
 25 Cu    0.01782   -0.02457   -0.03884
 26 Cu    0.01152   -0.01746    0.00215
 27 Cu    0.01601   -0.00260   -0.00131
 28 Cu    0.02375   -0.00228    0.06856
 29 Cu   -0.04866   -0.00731   -0.01418
 30 Cu    0.00065   -0.01520    0.03479
 31 Cu   -0.03077    0.06594   -0.03472
 32 Cu   -0.05931   -0.05809    0.06240
 33 Cu    0.00045    0.07674   -0.11630
 34 Cu   -0.01541    0.03085   -0.03541
 35 Cu   -0.01491   -0.13311    0.05629
 36 N     0.06502    0.39183    0.08396
 37 O     0.20472    0.09040    0.06988
 38 C     0.29187    0.52009    0.22702
 39 N    -0.20721    0.06739   -0.17747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.812654    2.768566   17.949890    ( 0.0000,  0.0000,  0.0000)
  37 O      2.066195    1.512903   19.911347    ( 0.0000,  0.0000,  0.0000)
  38 C      2.410920    2.082783   18.926567    ( 0.0000,  0.0000,  0.0000)
  39 N      1.165960    0.428882   17.481901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:40:11  -2.12   +inf  -145.884038    4      1      
iter:   2  00:41:48  -2.97  -2.37  -145.627861    3      1      
iter:   3  00:43:24  -3.37  -2.68  -145.575264    3      1      
iter:   4  00:45:01  -3.24  -2.87  -145.534428    3      1      
iter:   5  00:46:39  -3.33  -3.08  -145.529377    3      1      
iter:   6  00:48:16  -3.79  -3.02  -145.515916    3      1      
iter:   7  00:49:52  -4.22  -3.40  -145.515080    3      1      
iter:   8  00:51:29  -4.09  -3.45  -145.514920    2      1      
iter:   9  00:53:06  -4.48  -3.69  -145.515657    2      1      
iter:  10  00:54:42  -4.44  -3.70  -145.513523    3      1      
iter:  11  00:56:19  -4.80  -3.78  -145.513936    2      1      
iter:  12  00:57:55  -4.98  -3.82  -145.514333    2      1      
iter:  13  00:59:32  -5.62  -3.91  -145.514291    2      1      
iter:  14  01:01:08  -4.85  -3.97  -145.513665    3      1      
iter:  15  01:02:45  -6.14  -4.16  -145.513742    2      1      
iter:  16  01:04:21  -6.22  -4.19  -145.513666    2      1      
iter:  17  01:05:57  -5.25  -4.25  -145.513572    2      1      
iter:  18  01:07:33  -5.58  -4.39  -145.513635    2      1      
iter:  19  01:09:09  -6.26  -4.41  -145.513622    2      1      
iter:  20  01:10:45  -6.63  -4.41  -145.513572    2      1      
iter:  21  01:12:22  -6.94  -4.47  -145.513563    2      1      
iter:  22  01:13:57  -6.45  -4.49  -145.513593    2      1      
iter:  23  01:15:32  -6.79  -4.58  -145.513555    1      1      
iter:  24  01:17:07  -6.36  -4.72  -145.513510    2      1      
iter:  25  01:18:42  -6.88  -4.81  -145.513506    2      1      
iter:  26  01:20:14  -6.86  -4.85  -145.513489    2      1      
iter:  27  01:21:47  -6.96  -5.03  -145.513485    2      1      
iter:  28  01:23:20  -7.69  -5.00  -145.513488    2      1      

Converged after 28 iterations.

Dipole moment: (1.032259, -7.528658, -0.520125) |e|*Ang

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

Kinetic:       -461.087009
Potential:     +339.526762
External:        +0.000000
XC:             -30.518851
Entropy (-ST):   -0.361476
Local:           +6.746347
--------------------------
Free energy:   -145.694226
Extrapolated:  -145.513488

Fermi level: -5.20208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72016    0.22098
  0   207     -5.62130    0.21891
  0   208     -5.50880    0.21234
  0   209     -5.33197    0.17459

  1   206     -5.52405    0.42736
  1   207     -5.29889    0.32211
  1   208     -5.14871    0.16429
  1   209     -4.97215    0.04053



Forces in eV/Ang:
  0 Cu    0.01481    0.00528    0.08027
  1 Cu   -0.00961   -0.03335   -0.16547
  2 Cu    0.00336   -0.00217    0.06138
  3 Cu   -0.06473    0.09584    0.00926
  4 Cu   -0.05831    0.08762   -0.02096
  5 Cu    0.04875   -0.06903   -0.11932
  6 Cu    0.00562   -0.00950   -0.00949
  7 Cu   -0.01191    0.01425   -0.03448
  8 Cu    0.05870   -0.08507    0.00518
  9 Cu   -0.12925    0.09515   -0.07709
 10 Cu    0.01990    0.02639   -0.02017
 11 Cu   -0.05226    0.02554    0.08851
 12 Cu    0.07570   -0.00165    0.02718
 13 Cu   -0.00104    0.11402    0.00721
 14 Cu    0.00189   -0.01701   -0.00638
 15 Cu    0.72612   -0.33494   -0.53992
 16 Cu    0.03839    0.05765    0.03203
 17 Cu    0.03804   -0.01170    0.05562
 18 Cu   -0.00869   -0.01608    0.00447
 19 Cu    0.00388   -0.47953    0.25980
 20 Cu    0.00435    0.00749    0.04748
 21 Cu    0.09944    0.05999   -0.07842
 22 Cu    0.00779    0.01548    0.00684
 23 Cu    0.02408   -0.03647    0.01351
 24 Cu   -0.08911   -0.00893    0.01561
 25 Cu    0.01769   -0.02482   -0.04055
 26 Cu    0.01023   -0.01766    0.00142
 27 Cu    0.01055   -0.00302   -0.00509
 28 Cu    0.02298   -0.00267    0.06772
 29 Cu   -0.04873   -0.00727   -0.01533
 30 Cu    0.00047   -0.01493    0.03459
 31 Cu   -0.03785    0.05120   -0.02737
 32 Cu   -0.05935   -0.05845    0.06110
 33 Cu    0.00026    0.07664   -0.11788
 34 Cu   -0.01569    0.02887   -0.03680
 35 Cu   -0.02367   -0.13304    0.06387
 36 N    -0.74632   -0.97102    1.32860
 37 O     0.47210    0.41286   -0.58965
 38 C     0.61426    1.11034   -0.37316
 39 N     0.09933    0.16470   -0.19545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797818    2.746278   17.947910    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082649    1.520925   19.902343    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421056    2.093395   18.925556    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179847    0.430335   17.479496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:18  -2.19   +inf  -145.946509    3      1      
iter:   2  01:28:55  -3.03  -2.34  -145.652392    2      1      
iter:   3  01:30:31  -3.43  -2.70  -145.599695    3      1      
iter:   4  01:32:04  -3.17  -2.89  -145.562598    3      1      
iter:   5  01:33:41  -3.59  -3.10  -145.558976    3      1      
iter:   6  01:35:18  -3.85  -3.10  -145.549777    3      1      
iter:   7  01:36:54  -4.16  -3.44  -145.548686    3      1      
iter:   8  01:38:30  -4.22  -3.52  -145.548505    3      1      
iter:   9  01:40:07  -4.87  -3.73  -145.548433    2      1      
iter:  10  01:41:43  -4.65  -3.73  -145.547650    2      1      
iter:  11  01:43:19  -4.71  -3.86  -145.548261    2      1      
iter:  12  01:44:56  -5.08  -3.86  -145.548426    2      1      
iter:  13  01:46:32  -5.94  -4.04  -145.548327    2      1      
iter:  14  01:48:09  -5.56  -4.03  -145.547895    2      1      
iter:  15  01:49:45  -6.10  -4.08  -145.547998    2      1      
iter:  16  01:51:21  -6.01  -4.22  -145.547775    2      1      
iter:  17  01:52:57  -5.90  -4.30  -145.547592    2      1      
iter:  18  01:54:34  -5.89  -4.35  -145.547494    2      1      
iter:  19  01:56:10  -5.74  -4.43  -145.547493    2      1      
iter:  20  01:57:46  -6.20  -4.55  -145.547506    2      1      
iter:  21  01:59:22  -6.99  -4.61  -145.547502    2      1      
iter:  22  02:00:57  -6.85  -4.62  -145.547498    2      1      
iter:  23  02:02:32  -6.66  -4.70  -145.547506    2      1      
iter:  24  02:04:07  -6.59  -4.70  -145.547509    2      1      
iter:  25  02:05:42  -6.91  -4.83  -145.547512    2      1      
iter:  26  02:07:15  -6.96  -4.93  -145.547493    2      1      
iter:  27  02:08:48  -7.11  -5.03  -145.547487    2      1      
iter:  28  02:10:20  -7.58  -5.04  -145.547486    2      1      

Converged after 28 iterations.

Dipole moment: (1.023333, -7.492043, -0.530422) |e|*Ang

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

Kinetic:       -457.838423
Potential:     +336.960723
External:        +0.000000
XC:             -31.257448
Entropy (-ST):   -0.360988
Local:           +6.768156
--------------------------
Free energy:   -145.727980
Extrapolated:  -145.547486

Fermi level: -5.21296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73167    0.22099
  0   207     -5.63076    0.21887
  0   208     -5.52035    0.21240
  0   209     -5.34706    0.17614

  1   206     -5.53562    0.42748
  1   207     -5.31048    0.32273
  1   208     -5.15750    0.16213
  1   209     -4.98339    0.04066



Forces in eV/Ang:
  0 Cu    0.01457    0.00506    0.08064
  1 Cu   -0.00957   -0.03319   -0.16552
  2 Cu    0.00198   -0.00179    0.06187
  3 Cu    0.02940    0.12996    0.08528
  4 Cu   -0.05881    0.08760   -0.02078
  5 Cu    0.04919   -0.06915   -0.11942
  6 Cu    0.00608   -0.00953   -0.01005
  7 Cu   -0.01484    0.01338   -0.03437
  8 Cu    0.05829   -0.08556    0.00561
  9 Cu   -0.12934    0.09553   -0.07720
 10 Cu    0.01977    0.02548   -0.02048
 11 Cu   -0.05943    0.02396    0.09131
 12 Cu    0.07577   -0.00176    0.02808
 13 Cu   -0.00114    0.11407    0.00830
 14 Cu    0.00115   -0.01748   -0.00786
 15 Cu    0.85509   -0.38433   -0.63366
 16 Cu    0.03808    0.05755    0.03270
 17 Cu    0.03752   -0.01189    0.05597
 18 Cu   -0.00962   -0.01474    0.00487
 19 Cu   -0.01038   -0.48466    0.24451
 20 Cu    0.00460    0.00781    0.04831
 21 Cu    0.09957    0.05986   -0.07778
 22 Cu    0.00888    0.01355    0.00473
 23 Cu    0.02738   -0.03895    0.01350
 24 Cu   -0.08890   -0.00912    0.01632
 25 Cu    0.01783   -0.02487   -0.03948
 26 Cu    0.01260   -0.01747    0.00196
 27 Cu    0.01672   -0.00241   -0.00297
 28 Cu    0.02383   -0.00224    0.06816
 29 Cu   -0.04870   -0.00740   -0.01456
 30 Cu    0.00083   -0.01473    0.03514
 31 Cu   -0.03454    0.06593   -0.03213
 32 Cu   -0.05926   -0.05787    0.06202
 33 Cu    0.00015    0.07695   -0.11684
 34 Cu   -0.01565    0.03091   -0.03449
 35 Cu   -0.01548   -0.13482    0.05553
 36 N     0.05700    0.37483    0.06864
 37 O     0.21109    0.08442    0.08086
 38 C     0.29720    0.52381    0.22103
 39 N    -0.18677    0.07873   -0.18959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797850    2.746286   17.947768    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082565    1.520884   19.902376    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421068    2.093435   18.925500    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179878    0.430402   17.479549    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:14:19  -5.70   +inf  -145.547733    2      1      
iter:   2  02:15:55  -6.91  -4.32  -145.547552    2      1      
iter:   3  02:17:31  -7.62  -4.51  -145.547524    2      1      

Converged after 3 iterations.

Dipole moment: (1.023385, -7.492362, -0.529832) |e|*Ang

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

Kinetic:       -457.254575
Potential:     +336.433641
External:        +0.000000
XC:             -31.309815
Entropy (-ST):   -0.360959
Local:           +6.763703
--------------------------
Free energy:   -145.728004
Extrapolated:  -145.547524

Fermi level: -5.21040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72872    0.22098
  0   207     -5.62857    0.21888
  0   208     -5.51767    0.21239
  0   209     -5.34485    0.17627

  1   206     -5.53307    0.42748
  1   207     -5.30793    0.32275
  1   208     -5.15484    0.16204
  1   209     -4.98075    0.04063



Forces in eV/Ang:
  0 Cu    0.01457    0.00510    0.08454
  1 Cu   -0.00922   -0.03283   -0.16189
  2 Cu    0.00446   -0.00329    0.06435
  3 Cu    0.03331    0.13244    0.08695
  4 Cu   -0.05897    0.08796   -0.01749
  5 Cu    0.04975   -0.06952   -0.11632
  6 Cu    0.00666   -0.00874   -0.01126
  7 Cu   -0.01134    0.01054   -0.03679
  8 Cu    0.05854   -0.08581    0.00918
  9 Cu   -0.12962    0.09586   -0.07411
 10 Cu    0.01919    0.02772   -0.02049
 11 Cu   -0.05849    0.02670    0.08872
 12 Cu    0.07587   -0.00159    0.03131
 13 Cu   -0.00223    0.11440    0.01091
 14 Cu   -0.00035   -0.01929   -0.01037
 15 Cu    0.85371   -0.39088   -0.64156
 16 Cu    0.03846    0.05766    0.03620
 17 Cu    0.03719   -0.01243    0.05909
 18 Cu   -0.00989   -0.01612    0.00437
 19 Cu   -0.01388   -0.48467    0.24106
 20 Cu    0.00438    0.00769    0.05152
 21 Cu    0.09921    0.05905   -0.07575
 22 Cu    0.00741    0.01453    0.00570
 23 Cu    0.02549   -0.03657    0.00977
 24 Cu   -0.08908   -0.00893    0.01970
 25 Cu    0.01852   -0.02426   -0.03586
 26 Cu    0.01093   -0.01763    0.00339
 27 Cu    0.02009   -0.00456   -0.00556
 28 Cu    0.02353   -0.00214    0.07122
 29 Cu   -0.04887   -0.00720   -0.01224
 30 Cu    0.00054   -0.01416    0.03442
 31 Cu   -0.03311    0.06653   -0.03465
 32 Cu   -0.05917   -0.05829    0.06512
 33 Cu    0.00086    0.07670   -0.11386
 34 Cu   -0.01327    0.03107   -0.03425
 35 Cu   -0.01462   -0.13049    0.05325
 36 N     0.05307    0.37277    0.08923
 37 O     0.20841    0.08539    0.07672
 38 C     0.29532    0.52354    0.22525
 39 N    -0.19718    0.06743   -0.22041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797730    2.746292   17.947770    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082364    1.520758   19.902477    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420978    2.093481   18.925451    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180034    0.430311   17.479274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:27:40  -4.21   +inf  -145.551294    3      1      
iter:   2  02:29:17  -5.45  -3.48  -145.549196    2      1      
iter:   3  02:30:54  -6.09  -3.74  -145.548829    2      1      
iter:   4  02:32:30  -4.65  -3.81  -145.547406    3      1      
iter:   5  02:34:06  -5.57  -4.50  -145.547441    2      1      
iter:   6  02:35:41  -6.01  -4.60  -145.547432    2      1      
iter:   7  02:37:16  -6.16  -4.78  -145.547430    2      1      
iter:   8  02:38:51  -7.00  -4.99  -145.547416    2      1      
iter:   9  02:40:27  -7.46  -5.20  -145.547411    2      1      

Converged after 9 iterations.

Dipole moment: (1.023736, -7.492313, -0.530859) |e|*Ang

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

Kinetic:       -457.744812
Potential:     +336.874619
External:        +0.000000
XC:             -31.261805
Entropy (-ST):   -0.360980
Local:           +6.765077
--------------------------
Free energy:   -145.727901
Extrapolated:  -145.547411

Fermi level: -5.21333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73201    0.22099
  0   207     -5.63112    0.21887
  0   208     -5.52079    0.21241
  0   209     -5.34750    0.17617

  1   206     -5.53604    0.42748
  1   207     -5.31084    0.32273
  1   208     -5.15786    0.16211
  1   209     -4.98375    0.04065



Forces in eV/Ang:
  0 Cu    0.01457    0.00506    0.08052
  1 Cu   -0.00946   -0.03309   -0.16541
  2 Cu    0.00280   -0.00171    0.06233
  3 Cu    0.03050    0.13057    0.08628
  4 Cu   -0.05889    0.08761   -0.02079
  5 Cu    0.04924   -0.06916   -0.11929
  6 Cu    0.00637   -0.00942   -0.01056
  7 Cu   -0.01450    0.01341   -0.03398
  8 Cu    0.05822   -0.08565    0.00560
  9 Cu   -0.12935    0.09551   -0.07701
 10 Cu    0.02002    0.02595   -0.02047
 11 Cu   -0.05935    0.02435    0.09172
 12 Cu    0.07585   -0.00169    0.02811
 13 Cu   -0.00121    0.11418    0.00836
 14 Cu    0.00104   -0.01761   -0.00766
 15 Cu    0.85701   -0.38674   -0.63637
 16 Cu    0.03817    0.05761    0.03275
 17 Cu    0.03746   -0.01197    0.05612
 18 Cu   -0.00961   -0.01536    0.00514
 19 Cu   -0.01122   -0.48528    0.24444
 20 Cu    0.00470    0.00783    0.04838
 21 Cu    0.09947    0.05972   -0.07769
 22 Cu    0.00835    0.01385    0.00476
 23 Cu    0.02690   -0.03846    0.01367
 24 Cu   -0.08898   -0.00910    0.01624
 25 Cu    0.01779   -0.02467   -0.03927
 26 Cu    0.01182   -0.01731    0.00221
 27 Cu    0.01594   -0.00249   -0.00253
 28 Cu    0.02384   -0.00223    0.06816
 29 Cu   -0.04868   -0.00745   -0.01437
 30 Cu    0.00059   -0.01511    0.03530
 31 Cu   -0.03391    0.06550   -0.03342
 32 Cu   -0.05929   -0.05796    0.06193
 33 Cu    0.00027    0.07687   -0.11672
 34 Cu   -0.01549    0.03074   -0.03488
 35 Cu   -0.01549   -0.13362    0.05487
 36 N     0.05155    0.37206    0.08086
 37 O     0.21586    0.09751    0.05581
 38 C     0.28814    0.51335    0.24187
 39 N    -0.19146    0.07351   -0.19811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797698    2.746319   17.947815    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082374    1.520833   19.902345    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420942    2.093460   18.925485    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180084    0.430375   17.479264    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:47:20  -5.98   +inf  -145.547495    2      1      
iter:   2  02:48:57  -7.20  -4.57  -145.547455    2      1      
iter:   3  02:50:33  -6.87  -4.68  -145.547406    2      1      
iter:   4  02:52:10  -6.52  -4.98  -145.547399    2      1      
iter:   5  02:53:47  -7.30  -5.02  -145.547400    2      1      
iter:   6  02:55:24  -7.97  -5.16  -145.547403    2      1      

Converged after 6 iterations.

Dipole moment: (1.022868, -7.490999, -0.531287) |e|*Ang

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

Kinetic:       -457.664611
Potential:     +336.799159
External:        +0.000000
XC:             -31.272637
Entropy (-ST):   -0.360992
Local:           +6.771181
--------------------------
Free energy:   -145.727899
Extrapolated:  -145.547403

Fermi level: -5.21350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73213    0.22099
  0   207     -5.63125    0.21887
  0   208     -5.52093    0.21240
  0   209     -5.34760    0.17615

  1   206     -5.53617    0.42748
  1   207     -5.31103    0.32274
  1   208     -5.15802    0.16211
  1   209     -4.98393    0.04065



Forces in eV/Ang:
  0 Cu    0.01453    0.00503    0.08151
  1 Cu   -0.00954   -0.03316   -0.16458
  2 Cu    0.00352   -0.00174    0.06174
  3 Cu    0.02859    0.13114    0.08595
  4 Cu   -0.05892    0.08763   -0.01998
  5 Cu    0.04931   -0.06927   -0.11880
  6 Cu    0.00646   -0.00921   -0.01131
  7 Cu   -0.01404    0.01295   -0.03382
  8 Cu    0.05827   -0.08565    0.00653
  9 Cu   -0.12947    0.09562   -0.07646
 10 Cu    0.02031    0.02656   -0.02189
 11 Cu   -0.05912    0.02319    0.09134
 12 Cu    0.07584   -0.00175    0.02886
 13 Cu   -0.00137    0.11413    0.00901
 14 Cu    0.00103   -0.01787   -0.00873
 15 Cu    0.86008   -0.38748   -0.63870
 16 Cu    0.03816    0.05763    0.03353
 17 Cu    0.03740   -0.01198    0.05680
 18 Cu   -0.00950   -0.01583    0.00429
 19 Cu   -0.01098   -0.48385    0.24415
 20 Cu    0.00463    0.00783    0.04917
 21 Cu    0.09951    0.05966   -0.07754
 22 Cu    0.00795    0.01443    0.00462
 23 Cu    0.02661   -0.03794    0.01309
 24 Cu   -0.08893   -0.00908    0.01712
 25 Cu    0.01802   -0.02473   -0.03893
 26 Cu    0.01112   -0.01751    0.00171
 27 Cu    0.01627   -0.00270   -0.00299
 28 Cu    0.02387   -0.00221    0.06887
 29 Cu   -0.04872   -0.00736   -0.01415
 30 Cu    0.00032   -0.01543    0.03442
 31 Cu   -0.03469    0.06614   -0.03237
 32 Cu   -0.05926   -0.05793    0.06280
 33 Cu    0.00034    0.07697   -0.11627
 34 Cu   -0.01533    0.03070   -0.03568
 35 Cu   -0.01528   -0.13444    0.05565
 36 N     0.05887    0.37568    0.07278
 37 O     0.21949    0.09943    0.05192
 38 C     0.28945    0.51094    0.24432
 39 N    -0.19715    0.07789   -0.19042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.793672    2.748930   17.952701    ( 0.0000,  0.0000,  0.0000)
  37 O      2.085601    1.531845   19.884291    ( 0.0000,  0.0000,  0.0000)
  38 C      2.417321    2.091407   18.930003    ( 0.0000,  0.0000,  0.0000)
  39 N      1.185562    0.438147   17.481426    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:14  -2.41   +inf  -145.751795    4      1      
iter:   2  03:03:49  -3.36  -2.50  -145.623262    3      1      
iter:   3  03:05:23  -3.75  -2.78  -145.583561    3      1      
iter:   4  03:07:00  -3.07  -2.91  -145.530822    4      1      
iter:   5  03:08:37  -3.61  -3.01  -145.522292    3      1      
iter:   6  03:10:14  -3.95  -3.08  -145.515375    3      1      
iter:   7  03:11:51  -4.16  -3.42  -145.512952    3      1      
iter:   8  03:13:27  -4.16  -3.55  -145.512924    2      1      
iter:   9  03:15:04  -4.69  -3.62  -145.512292    3      1      
iter:  10  03:16:40  -4.35  -3.66  -145.511982    3      1      
iter:  11  03:18:17  -4.85  -3.80  -145.512373    2      1      
iter:  12  03:19:53  -5.29  -3.80  -145.511583    2      1      
iter:  13  03:21:30  -5.51  -3.96  -145.511644    2      1      
iter:  14  03:23:06  -6.54  -3.99  -145.511552    2      1      
iter:  15  03:24:42  -4.98  -4.03  -145.511159    2      1      
iter:  16  03:26:18  -5.72  -4.16  -145.511156    2      1      
iter:  17  03:27:55  -6.70  -4.31  -145.511149    2      1      
iter:  18  03:29:31  -6.28  -4.39  -145.511164    2      1      
iter:  19  03:31:06  -6.74  -4.48  -145.511165    2      1      
iter:  20  03:32:41  -7.31  -4.63  -145.511172    2      1      
iter:  21  03:34:16  -7.77  -4.64  -145.511171    1      1      

Converged after 21 iterations.

Dipole moment: (0.953209, -7.385849, -0.484863) |e|*Ang

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

Kinetic:       -454.914394
Potential:     +334.624851
External:        +0.000000
XC:             -31.842834
Entropy (-ST):   -0.361927
Local:           +6.802170
--------------------------
Free energy:   -145.692134
Extrapolated:  -145.511171

Fermi level: -5.16238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.67941    0.22097
  0   207     -5.57641    0.21874
  0   208     -5.46955    0.21238
  0   209     -5.29359    0.17508

  1   206     -5.48277    0.42710
  1   207     -5.26083    0.32355
  1   208     -5.10714    0.16236
  1   209     -4.93273    0.04063



Forces in eV/Ang:
  0 Cu    0.01474    0.00502    0.08109
  1 Cu   -0.00988   -0.03323   -0.16331
  2 Cu    0.00285   -0.00011    0.05963
  3 Cu    0.10432    0.15538    0.14460
  4 Cu   -0.05901    0.08739   -0.01988
  5 Cu    0.04873   -0.06902   -0.11820
  6 Cu    0.00681   -0.00905   -0.01299
  7 Cu   -0.01338    0.01309   -0.03114
  8 Cu    0.05801   -0.08547    0.00641
  9 Cu   -0.12937    0.09498   -0.07585
 10 Cu    0.01988    0.02491   -0.02356
 11 Cu   -0.06240    0.02072    0.09235
 12 Cu    0.07546   -0.00144    0.02886
 13 Cu   -0.00086    0.11358    0.01036
 14 Cu    0.00138   -0.01618   -0.00932
 15 Cu    0.87229   -0.39529   -0.64372
 16 Cu    0.03805    0.05708    0.03349
 17 Cu    0.03764   -0.01149    0.05744
 18 Cu   -0.00953   -0.01501    0.00320
 19 Cu    0.00710   -0.47243    0.26771
 20 Cu    0.00468    0.00785    0.04957
 21 Cu    0.09956    0.06005   -0.07610
 22 Cu    0.00893    0.01287    0.00130
 23 Cu    0.02752   -0.03952    0.01578
 24 Cu   -0.08878   -0.00904    0.01697
 25 Cu    0.01782   -0.02514   -0.03760
 26 Cu    0.01223   -0.01719   -0.00149
 27 Cu    0.01670   -0.00238    0.00095
 28 Cu    0.02415   -0.00246    0.06856
 29 Cu   -0.04860   -0.00703   -0.01250
 30 Cu    0.00002   -0.01503    0.03637
 31 Cu   -0.06434    0.07195    0.01430
 32 Cu   -0.05913   -0.05744    0.06267
 33 Cu   -0.00004    0.07661   -0.11488
 34 Cu   -0.01543    0.03020   -0.03639
 35 Cu   -0.01552   -0.14126    0.06971
 36 N     0.12725    0.31551    0.02504
 37 O    -0.55982   -1.25369    2.26722
 38 C     1.02560    1.78100   -1.91473
 39 N    -0.36150   -0.06419   -0.21652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797414    2.746439   17.947886    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082530    1.521020   19.901988    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420855    2.093669   18.925418    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180238    0.430235   17.479796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:56:51  -2.36   +inf  -145.767400    4      1      
iter:   2  03:58:28  -3.31  -2.51  -145.659047    3      1      
iter:   3  04:00:04  -3.72  -2.76  -145.623033    3      1      
iter:   4  04:01:40  -3.11  -2.91  -145.565418    4      1      
iter:   5  04:03:16  -3.58  -3.05  -145.558009    3      1      
iter:   6  04:04:52  -3.94  -3.09  -145.552249    3      1      
iter:   7  04:06:29  -4.29  -3.39  -145.549563    3      1      
iter:   8  04:08:05  -3.97  -3.47  -145.550194    2      1      
iter:   9  04:09:41  -4.58  -3.65  -145.549994    2      1      
iter:  10  04:11:17  -4.36  -3.64  -145.547649    3      1      
iter:  11  04:12:53  -4.60  -3.81  -145.548075    3      1      
iter:  12  04:14:29  -5.30  -3.78  -145.547645    2      1      
iter:  13  04:16:06  -5.60  -3.94  -145.547657    2      1      
iter:  14  04:17:42  -5.75  -4.03  -145.547489    2      1      
iter:  15  04:19:19  -5.45  -4.13  -145.547437    2      1      
iter:  16  04:20:56  -5.78  -4.16  -145.547418    2      1      
iter:  17  04:22:32  -6.07  -4.30  -145.547356    2      1      
iter:  18  04:24:09  -6.41  -4.38  -145.547368    2      1      
iter:  19  04:25:45  -5.84  -4.39  -145.547436    2      1      
iter:  20  04:27:22  -6.56  -4.58  -145.547434    2      1      
iter:  21  04:28:56  -7.17  -4.61  -145.547418    2      1      
iter:  22  04:30:29  -7.32  -4.65  -145.547412    2      1      
iter:  23  04:32:04  -6.63  -4.67  -145.547373    2      1      
iter:  24  04:33:39  -7.11  -4.77  -145.547366    2      1      
iter:  25  04:35:14  -6.96  -4.84  -145.547385    2      1      
iter:  26  04:36:49  -7.74  -5.08  -145.547384    2      1      

Converged after 26 iterations.

Dipole moment: (1.024608, -7.493867, -0.530200) |e|*Ang

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

Kinetic:       -457.638760
Potential:     +336.790295
External:        +0.000000
XC:             -31.277797
Entropy (-ST):   -0.360986
Local:           +6.759371
--------------------------
Free energy:   -145.727877
Extrapolated:  -145.547384

Fermi level: -5.21294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73157    0.22099
  0   207     -5.63063    0.21886
  0   208     -5.52045    0.21241
  0   209     -5.34713    0.17618

  1   206     -5.53564    0.42748
  1   207     -5.31046    0.32274
  1   208     -5.15743    0.16208
  1   209     -4.98331    0.04064



Forces in eV/Ang:
  0 Cu    0.01466    0.00510    0.07952
  1 Cu   -0.00949   -0.03325   -0.16523
  2 Cu    0.00384   -0.00240    0.06198
  3 Cu    0.03496    0.13250    0.09014
  4 Cu   -0.05888    0.08768   -0.02209
  5 Cu    0.04923   -0.06923   -0.11956
  6 Cu    0.00624   -0.00919   -0.01192
  7 Cu   -0.01379    0.01253   -0.03296
  8 Cu    0.05836   -0.08564    0.00448
  9 Cu   -0.12952    0.09561   -0.07708
 10 Cu    0.01967    0.02682   -0.02123
 11 Cu   -0.06013    0.02465    0.09222
 12 Cu    0.07580   -0.00173    0.02694
 13 Cu   -0.00147    0.11409    0.00814
 14 Cu    0.00070   -0.01771   -0.00790
 15 Cu    0.85645   -0.38548   -0.63611
 16 Cu    0.03813    0.05754    0.03162
 17 Cu    0.03738   -0.01209    0.05608
 18 Cu   -0.00907   -0.01603    0.00449
 19 Cu   -0.01049   -0.48570    0.24513
 20 Cu    0.00459    0.00784    0.04708
 21 Cu    0.09938    0.05968   -0.07811
 22 Cu    0.00778    0.01450    0.00396
 23 Cu    0.02715   -0.03840    0.01413
 24 Cu   -0.08903   -0.00911    0.01499
 25 Cu    0.01810   -0.02467   -0.03939
 26 Cu    0.01118   -0.01743    0.00118
 27 Cu    0.01630   -0.00227   -0.00154
 28 Cu    0.02386   -0.00226    0.06680
 29 Cu   -0.04856   -0.00726   -0.01476
 30 Cu    0.00012   -0.01507    0.03487
 31 Cu   -0.03605    0.06546   -0.03138
 32 Cu   -0.05930   -0.05795    0.06072
 33 Cu    0.00055    0.07705   -0.11676
 34 Cu   -0.01449    0.03052   -0.03578
 35 Cu   -0.01485   -0.13387    0.05541
 36 N     0.06550    0.37553    0.06076
 37 O     0.20646    0.07631    0.09292
 38 C     0.29735    0.52182    0.22096
 39 N    -0.20226    0.07113   -0.20737

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797479    2.746426   17.947716    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082466    1.520935   19.902137    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420839    2.093673   18.925381    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180123    0.430058   17.479768    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:49:48  -5.54   +inf  -145.547478    3      1      
iter:   2  04:51:25  -6.75  -4.12  -145.547455    2      1      
iter:   3  04:53:02  -6.71  -4.25  -145.547427    2      1      
iter:   4  04:54:39  -6.35  -4.46  -145.547377    2      1      
iter:   5  04:56:15  -6.65  -4.91  -145.547373    2      1      
iter:   6  04:57:52  -7.04  -5.02  -145.547374    2      1      
iter:   7  04:59:28  -7.59  -5.18  -145.547373    2      1      

Converged after 7 iterations.

Dipole moment: (1.026243, -7.496776, -0.530540) |e|*Ang

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

Kinetic:       -457.702742
Potential:     +336.840433
External:        +0.000000
XC:             -31.268945
Entropy (-ST):   -0.360970
Local:           +6.764366
--------------------------
Free energy:   -145.727858
Extrapolated:  -145.547373

Fermi level: -5.21290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73154    0.22099
  0   207     -5.63064    0.21887
  0   208     -5.52032    0.21240
  0   209     -5.34705    0.17617

  1   206     -5.53558    0.42748
  1   207     -5.31044    0.32275
  1   208     -5.15740    0.16210
  1   209     -4.98326    0.04063



Forces in eV/Ang:
  0 Cu    0.01459    0.00507    0.08072
  1 Cu   -0.00954   -0.03317   -0.16509
  2 Cu    0.00335   -0.00220    0.06236
  3 Cu    0.03292    0.13222    0.08944
  4 Cu   -0.05888    0.08769   -0.02083
  5 Cu    0.04929   -0.06925   -0.11929
  6 Cu    0.00637   -0.00923   -0.01096
  7 Cu   -0.01399    0.01258   -0.03304
  8 Cu    0.05833   -0.08564    0.00566
  9 Cu   -0.12948    0.09561   -0.07693
 10 Cu    0.01992    0.02654   -0.02100
 11 Cu   -0.05938    0.02434    0.09251
 12 Cu    0.07581   -0.00173    0.02807
 13 Cu   -0.00140    0.11412    0.00843
 14 Cu    0.00080   -0.01806   -0.00833
 15 Cu    0.85652   -0.38674   -0.63578
 16 Cu    0.03815    0.05759    0.03279
 17 Cu    0.03739   -0.01198    0.05631
 18 Cu   -0.00954   -0.01557    0.00459
 19 Cu   -0.01161   -0.48524    0.24471
 20 Cu    0.00460    0.00780    0.04828
 21 Cu    0.09949    0.05966   -0.07787
 22 Cu    0.00807    0.01431    0.00496
 23 Cu    0.02676   -0.03793    0.01414
 24 Cu   -0.08898   -0.00910    0.01622
 25 Cu    0.01807   -0.02473   -0.03921
 26 Cu    0.01156   -0.01764    0.00205
 27 Cu    0.01654   -0.00263   -0.00191
 28 Cu    0.02384   -0.00223    0.06808
 29 Cu   -0.04866   -0.00731   -0.01452
 30 Cu    0.00044   -0.01496    0.03474
 31 Cu   -0.03437    0.06597   -0.03215
 32 Cu   -0.05928   -0.05795    0.06195
 33 Cu    0.00038    0.07699   -0.11661
 34 Cu   -0.01507    0.03080   -0.03525
 35 Cu   -0.01527   -0.13359    0.05588
 36 N     0.06336    0.37525    0.07031
 37 O     0.21112    0.08797    0.07611
 38 C     0.29366    0.51706    0.23180
 39 N    -0.19836    0.07458   -0.19841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797541    2.746435   17.947556    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082377    1.520895   19.902219    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420773    2.093689   18.925391    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180058    0.430003   17.479818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:06:31  -6.18   +inf  -145.547257    2      1      
iter:   2  05:08:08  -7.16  -4.38  -145.547318    2      1      
iter:   3  05:09:46  -7.40  -4.65  -145.547353    2      1      

Converged after 3 iterations.

Dipole moment: (1.026731, -7.497703, -0.529927) |e|*Ang

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

Kinetic:       -457.714612
Potential:     +336.848876
External:        +0.000000
XC:             -31.264649
Entropy (-ST):   -0.360959
Local:           +6.763511
--------------------------
Free energy:   -145.727833
Extrapolated:  -145.547353

Fermi level: -5.21129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72995    0.22099
  0   207     -5.62925    0.21887
  0   208     -5.51848    0.21238
  0   209     -5.34541    0.17615

  1   206     -5.53384    0.42746
  1   207     -5.30891    0.32283
  1   208     -5.15582    0.16212
  1   209     -4.98160    0.04061



Forces in eV/Ang:
  0 Cu    0.01447    0.00495    0.08403
  1 Cu   -0.00992   -0.03324   -0.16395
  2 Cu    0.00246   -0.00173    0.06168
  3 Cu    0.03169    0.13163    0.08714
  4 Cu   -0.05891    0.08760   -0.01738
  5 Cu    0.04911   -0.06926   -0.11759
  6 Cu    0.00620   -0.00955   -0.01201
  7 Cu   -0.01346    0.01267   -0.03654
  8 Cu    0.05815   -0.08560    0.00913
  9 Cu   -0.12937    0.09544   -0.07537
 10 Cu    0.01945    0.02569   -0.02237
 11 Cu   -0.05902    0.02444    0.08931
 12 Cu    0.07575   -0.00167    0.03123
 13 Cu   -0.00084    0.11396    0.00991
 14 Cu    0.00119   -0.01773   -0.01009
 15 Cu    0.85542   -0.38804   -0.63844
 16 Cu    0.03823    0.05761    0.03586
 17 Cu    0.03751   -0.01157    0.05767
 18 Cu   -0.00981   -0.01485    0.00377
 19 Cu   -0.01230   -0.48453    0.24198
 20 Cu    0.00469    0.00780    0.05186
 21 Cu    0.09971    0.05987   -0.07626
 22 Cu    0.00909    0.01379    0.00377
 23 Cu    0.02608   -0.03805    0.01006
 24 Cu   -0.08876   -0.00909    0.01986
 25 Cu    0.01789   -0.02489   -0.03736
 26 Cu    0.01186   -0.01735    0.00133
 27 Cu    0.01744   -0.00306   -0.00575
 28 Cu    0.02377   -0.00216    0.07145
 29 Cu   -0.04866   -0.00746   -0.01295
 30 Cu    0.00082   -0.01479    0.03353
 31 Cu   -0.03378    0.06678   -0.03491
 32 Cu   -0.05918   -0.05787    0.06540
 33 Cu    0.00005    0.07698   -0.11506
 34 Cu   -0.01560    0.03072   -0.03624
 35 Cu   -0.01465   -0.13334    0.05277
 36 N     0.06329    0.37359    0.08112
 37 O     0.21063    0.09256    0.06800
 38 C     0.29038    0.51609    0.23043
 39 N    -0.19765    0.07633   -0.19459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797608    2.746461   17.947484    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082299    1.520944   19.902163    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420669    2.093721   18.925386    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180056    0.430042   17.479919    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:18:18  -5.04   +inf  -145.547999    3      1      
iter:   2  05:19:56  -6.32  -3.86  -145.547714    2      1      
iter:   3  05:21:33  -5.91  -3.99  -145.547354    2      1      
iter:   4  05:23:10  -6.20  -4.37  -145.547313    2      1      
iter:   5  05:24:45  -5.88  -4.54  -145.547294    2      1      
iter:   6  05:26:20  -6.97  -5.10  -145.547290    2      1      
iter:   7  05:27:55  -7.45  -5.24  -145.547294    2      1      

Converged after 7 iterations.

Dipole moment: (1.026231, -7.496953, -0.530691) |e|*Ang

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

Kinetic:       -457.711497
Potential:     +336.841649
External:        +0.000000
XC:             -31.264752
Entropy (-ST):   -0.360981
Local:           +6.767797
--------------------------
Free energy:   -145.727784
Extrapolated:  -145.547294

Fermi level: -5.21285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73147    0.22099
  0   207     -5.63052    0.21886
  0   208     -5.52020    0.21240
  0   209     -5.34685    0.17611

  1   206     -5.53545    0.42747
  1   207     -5.31044    0.32280
  1   208     -5.15738    0.16212
  1   209     -4.98317    0.04062



Forces in eV/Ang:
  0 Cu    0.01460    0.00505    0.08154
  1 Cu   -0.00957   -0.03315   -0.16453
  2 Cu    0.00310   -0.00200    0.06223
  3 Cu    0.03243    0.13205    0.08834
  4 Cu   -0.05889    0.08764   -0.01994
  5 Cu    0.04928   -0.06923   -0.11868
  6 Cu    0.00632   -0.00934   -0.01102
  7 Cu   -0.01406    0.01273   -0.03394
  8 Cu    0.05826   -0.08560    0.00657
  9 Cu   -0.12945    0.09556   -0.07636
 10 Cu    0.01990    0.02643   -0.02106
 11 Cu   -0.05934    0.02414    0.09170
 12 Cu    0.07577   -0.00170    0.02894
 13 Cu   -0.00130    0.11413    0.00907
 14 Cu    0.00094   -0.01792   -0.00851
 15 Cu    0.85559   -0.38617   -0.63556
 16 Cu    0.03816    0.05757    0.03363
 17 Cu    0.03745   -0.01192    0.05686
 18 Cu   -0.00957   -0.01544    0.00441
 19 Cu   -0.01163   -0.48523    0.24459
 20 Cu    0.00462    0.00781    0.04916
 21 Cu    0.09954    0.05967   -0.07725
 22 Cu    0.00832    0.01420    0.00480
 23 Cu    0.02679   -0.03810    0.01328
 24 Cu   -0.08895   -0.00908    0.01714
 25 Cu    0.01798   -0.02474   -0.03866
 26 Cu    0.01159   -0.01754    0.00185
 27 Cu    0.01651   -0.00260   -0.00279
 28 Cu    0.02382   -0.00223    0.06899
 29 Cu   -0.04872   -0.00734   -0.01387
 30 Cu    0.00052   -0.01502    0.03459
 31 Cu   -0.03342    0.06545   -0.03312
 32 Cu   -0.05924   -0.05794    0.06284
 33 Cu    0.00030    0.07693   -0.11605
 34 Cu   -0.01529    0.03078   -0.03534
 35 Cu   -0.01522   -0.13348    0.05565
 36 N     0.05581    0.36806    0.08599
 37 O     0.21424    0.09609    0.06263
 38 C     0.29660    0.52039    0.22509
 39 N    -0.19405    0.07854   -0.20142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797661    2.746466   17.947297    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082147    1.521248   19.901751    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420447    2.093888   18.925314    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180238    0.430261   17.480217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:20  -5.72   +inf  -145.547161    2      1      
iter:   2  05:34:54  -6.69  -4.39  -145.547179    2      1      
iter:   3  05:36:30  -6.96  -4.55  -145.547182    2      1      
iter:   4  05:38:06  -6.78  -4.83  -145.547162    2      1      
iter:   5  05:39:42  -7.01  -4.78  -145.547167    2      1      
iter:   6  05:41:19  -7.91  -5.05  -145.547166    2      1      

Converged after 6 iterations.

Dipole moment: (1.024248, -7.493436, -0.530076) |e|*Ang

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

Kinetic:       -457.688486
Potential:     +336.819497
External:        +0.000000
XC:             -31.270764
Entropy (-ST):   -0.360987
Local:           +6.773081
--------------------------
Free energy:   -145.727659
Extrapolated:  -145.547166

Fermi level: -5.21228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73089    0.22099
  0   207     -5.62984    0.21886
  0   208     -5.51968    0.21240
  0   209     -5.34629    0.17611

  1   206     -5.53486    0.42746
  1   207     -5.30989    0.32281
  1   208     -5.15679    0.16210
  1   209     -4.98261    0.04062



Forces in eV/Ang:
  0 Cu    0.01459    0.00505    0.08114
  1 Cu   -0.00961   -0.03323   -0.16513
  2 Cu    0.00335   -0.00220    0.06248
  3 Cu    0.03664    0.13351    0.09030
  4 Cu   -0.05881    0.08764   -0.02044
  5 Cu    0.04919   -0.06927   -0.11923
  6 Cu    0.00622   -0.00919   -0.01117
  7 Cu   -0.01373    0.01250   -0.03524
  8 Cu    0.05830   -0.08557    0.00615
  9 Cu   -0.12947    0.09558   -0.07676
 10 Cu    0.01966    0.02641   -0.02106
 11 Cu   -0.05939    0.02401    0.09044
 12 Cu    0.07577   -0.00170    0.02848
 13 Cu   -0.00132    0.11407    0.00843
 14 Cu    0.00074   -0.01811   -0.00870
 15 Cu    0.85359   -0.38618   -0.63585
 16 Cu    0.03821    0.05755    0.03316
 17 Cu    0.03746   -0.01194    0.05625
 18 Cu   -0.00960   -0.01543    0.00425
 19 Cu   -0.01034   -0.48510    0.24443
 20 Cu    0.00455    0.00780    0.04872
 21 Cu    0.09952    0.05974   -0.07781
 22 Cu    0.00816    0.01424    0.00452
 23 Cu    0.02627   -0.03784    0.01186
 24 Cu   -0.08893   -0.00908    0.01678
 25 Cu    0.01805   -0.02475   -0.03896
 26 Cu    0.01159   -0.01752    0.00190
 27 Cu    0.01717   -0.00284   -0.00420
 28 Cu    0.02371   -0.00223    0.06855
 29 Cu   -0.04864   -0.00733   -0.01452
 30 Cu    0.00063   -0.01471    0.03454
 31 Cu   -0.03442    0.06596   -0.03327
 32 Cu   -0.05921   -0.05797    0.06243
 33 Cu    0.00034    0.07701   -0.11649
 34 Cu   -0.01485    0.03077   -0.03504
 35 Cu   -0.01468   -0.13412    0.05490
 36 N     0.05496    0.37270    0.08216
 37 O     0.20363    0.09125    0.07377
 38 C     0.29770    0.52929    0.20730
 39 N    -0.19607    0.07536   -0.20174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797695    2.746554   17.947111    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081930    1.521455   19.901506    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420256    2.094048   18.925158    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180363    0.430380   17.480359    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:48:25  -6.01   +inf  -145.547064    2      1      
iter:   2  05:50:01  -6.97  -4.71  -145.547056    2      1      
iter:   3  05:51:35  -7.15  -4.85  -145.547063    2      1      
iter:   4  05:53:09  -7.77  -5.17  -145.547075    2      1      

Converged after 4 iterations.

Dipole moment: (1.023562, -7.491998, -0.529506) |e|*Ang

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

Kinetic:       -457.738616
Potential:     +336.868657
External:        +0.000000
XC:             -31.265869
Entropy (-ST):   -0.360997
Local:           +6.769251
--------------------------
Free energy:   -145.727574
Extrapolated:  -145.547075

Fermi level: -5.21174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73037    0.22099
  0   207     -5.62924    0.21886
  0   208     -5.51910    0.21240
  0   209     -5.34570    0.17610

  1   206     -5.53430    0.42746
  1   207     -5.30936    0.32282
  1   208     -5.15626    0.16211
  1   209     -4.98207    0.04062



Forces in eV/Ang:
  0 Cu    0.01454    0.00502    0.08072
  1 Cu   -0.00964   -0.03322   -0.16510
  2 Cu    0.00335   -0.00199    0.06251
  3 Cu    0.03888    0.13424    0.09434
  4 Cu   -0.05888    0.08763   -0.02081
  5 Cu    0.04918   -0.06922   -0.11924
  6 Cu    0.00641   -0.00923   -0.01108
  7 Cu   -0.01376    0.01263   -0.03253
  8 Cu    0.05829   -0.08559    0.00577
  9 Cu   -0.12945    0.09551   -0.07688
 10 Cu    0.01989    0.02648   -0.02083
 11 Cu   -0.05888    0.02430    0.09279
 12 Cu    0.07579   -0.00175    0.02810
 13 Cu   -0.00123    0.11405    0.00849
 14 Cu    0.00082   -0.01815   -0.00854
 15 Cu    0.85360   -0.38705   -0.63411
 16 Cu    0.03813    0.05758    0.03283
 17 Cu    0.03742   -0.01187    0.05639
 18 Cu   -0.00975   -0.01535    0.00432
 19 Cu   -0.01220   -0.48506    0.24491
 20 Cu    0.00460    0.00782    0.04838
 21 Cu    0.09952    0.05972   -0.07785
 22 Cu    0.00825    0.01415    0.00474
 23 Cu    0.02639   -0.03780    0.01479
 24 Cu   -0.08891   -0.00910    0.01628
 25 Cu    0.01801   -0.02475   -0.03914
 26 Cu    0.01155   -0.01756    0.00199
 27 Cu    0.01672   -0.00281   -0.00124
 28 Cu    0.02385   -0.00224    0.06817
 29 Cu   -0.04859   -0.00732   -0.01452
 30 Cu    0.00061   -0.01491    0.03441
 31 Cu   -0.03192    0.06469   -0.03355
 32 Cu   -0.05925   -0.05787    0.06205
 33 Cu    0.00031    0.07699   -0.11660
 34 Cu   -0.01518    0.03075   -0.03512
 35 Cu   -0.01542   -0.13269    0.05652
 36 N     0.05089    0.36722    0.09118
 37 O     0.19462    0.07842    0.09672
 38 C     0.30474    0.53903    0.18814
 39 N    -0.20057    0.06983   -0.20709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797728    2.746740   17.946890    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081460    1.521675   19.901325    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419988    2.094332   18.924799    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180507    0.430450   17.480481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:57:07  -5.63   +inf  -145.546928    2      1      
iter:   2  05:58:44  -6.57  -4.40  -145.546974    2      1      
iter:   3  06:00:21  -7.03  -4.54  -145.547009    2      1      
iter:   4  06:01:57  -6.80  -4.75  -145.546982    2      1      
iter:   5  06:03:34  -7.04  -4.88  -145.546983    2      1      
iter:   6  06:05:08  -7.76  -5.01  -145.546980    2      1      

Converged after 6 iterations.

Dipole moment: (1.023067, -7.490952, -0.529343) |e|*Ang

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

Kinetic:       -457.740131
Potential:     +336.872128
External:        +0.000000
XC:             -31.263232
Entropy (-ST):   -0.360991
Local:           +6.764751
--------------------------
Free energy:   -145.727475
Extrapolated:  -145.546980

Fermi level: -5.21146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73012    0.22099
  0   207     -5.62898    0.21886
  0   208     -5.51879    0.21239
  0   209     -5.34543    0.17609

  1   206     -5.53400    0.42746
  1   207     -5.30911    0.32285
  1   208     -5.15599    0.16212
  1   209     -4.98175    0.04061



Forces in eV/Ang:
  0 Cu    0.01453    0.00503    0.08123
  1 Cu   -0.00971   -0.03324   -0.16470
  2 Cu    0.00310   -0.00198    0.06231
  3 Cu    0.04033    0.13482    0.09475
  4 Cu   -0.05888    0.08765   -0.02026
  5 Cu    0.04912   -0.06919   -0.11882
  6 Cu    0.00638   -0.00927   -0.01111
  7 Cu   -0.01395    0.01263   -0.03375
  8 Cu    0.05828   -0.08561    0.00631
  9 Cu   -0.12941    0.09548   -0.07648
 10 Cu    0.01978    0.02622   -0.02113
 11 Cu   -0.05902    0.02414    0.09168
 12 Cu    0.07579   -0.00174    0.02867
 13 Cu   -0.00115    0.11398    0.00889
 14 Cu    0.00088   -0.01810   -0.00874
 15 Cu    0.85423   -0.38703   -0.63475
 16 Cu    0.03812    0.05758    0.03336
 17 Cu    0.03742   -0.01182    0.05676
 18 Cu   -0.00981   -0.01524    0.00420
 19 Cu   -0.01233   -0.48500    0.24384
 20 Cu    0.00462    0.00780    0.04895
 21 Cu    0.09952    0.05978   -0.07742
 22 Cu    0.00838    0.01402    0.00456
 23 Cu    0.02631   -0.03788    0.01336
 24 Cu   -0.08890   -0.00910    0.01683
 25 Cu    0.01800   -0.02478   -0.03873
 26 Cu    0.01169   -0.01755    0.00183
 27 Cu    0.01682   -0.00262   -0.00256
 28 Cu    0.02386   -0.00224    0.06873
 29 Cu   -0.04855   -0.00731   -0.01407
 30 Cu    0.00068   -0.01478    0.03435
 31 Cu   -0.03137    0.06470   -0.03499
 32 Cu   -0.05925   -0.05787    0.06257
 33 Cu    0.00028    0.07703   -0.11617
 34 Cu   -0.01514    0.03081   -0.03514
 35 Cu   -0.01504   -0.13297    0.05546
 36 N     0.05070    0.36526    0.09251
 37 O     0.19598    0.08468    0.08659
 38 C     0.30167    0.53193    0.19979
 39 N    -0.20305    0.06784   -0.20667

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797676    2.746815   17.946930    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081223    1.521764   19.901323    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419912    2.094458   18.924603    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180563    0.430385   17.480386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:12:13  -6.15   +inf  -145.547069    2      1      
iter:   2  06:13:49  -7.14  -4.66  -145.547026    2      1      
iter:   3  06:15:26  -7.30  -4.76  -145.546984    2      1      
iter:   4  06:16:59  -7.02  -4.97  -145.546979    2      1      
iter:   5  06:18:28  -7.28  -5.08  -145.546970    2      1      
iter:   6  06:20:00  -8.14  -5.20  -145.546975    2      1      

Converged after 6 iterations.

Dipole moment: (1.023773, -7.491708, -0.530020) |e|*Ang

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

Kinetic:       -457.727027
Potential:     +336.859074
External:        +0.000000
XC:             -31.264883
Entropy (-ST):   -0.360977
Local:           +6.766350
--------------------------
Free energy:   -145.727463
Extrapolated:  -145.546975

Fermi level: -5.21230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73097    0.22099
  0   207     -5.62983    0.21886
  0   208     -5.51968    0.21240
  0   209     -5.34634    0.17612

  1   206     -5.53490    0.42747
  1   207     -5.30991    0.32282
  1   208     -5.15682    0.16211
  1   209     -4.98260    0.04061



Forces in eV/Ang:
  0 Cu    0.01449    0.00502    0.08095
  1 Cu   -0.00971   -0.03322   -0.16505
  2 Cu    0.00318   -0.00185    0.06244
  3 Cu    0.04144    0.13509    0.09565
  4 Cu   -0.05888    0.08764   -0.02050
  5 Cu    0.04911   -0.06917   -0.11907
  6 Cu    0.00642   -0.00935   -0.01118
  7 Cu   -0.01379    0.01261   -0.03353
  8 Cu    0.05830   -0.08562    0.00603
  9 Cu   -0.12940    0.09544   -0.07675
 10 Cu    0.01988    0.02633   -0.02091
 11 Cu   -0.05890    0.02476    0.09195
 12 Cu    0.07581   -0.00177    0.02837
 13 Cu   -0.00112    0.11402    0.00860
 14 Cu    0.00091   -0.01805   -0.00862
 15 Cu    0.85407   -0.38722   -0.63510
 16 Cu    0.03810    0.05761    0.03308
 17 Cu    0.03742   -0.01182    0.05650
 18 Cu   -0.00981   -0.01530    0.00434
 19 Cu   -0.01306   -0.48594    0.24358
 20 Cu    0.00462    0.00781    0.04871
 21 Cu    0.09951    0.05976   -0.07765
 22 Cu    0.00841    0.01406    0.00460
 23 Cu    0.02642   -0.03797    0.01358
 24 Cu   -0.08887   -0.00912    0.01659
 25 Cu    0.01796   -0.02474   -0.03896
 26 Cu    0.01153   -0.01745    0.00198
 27 Cu    0.01678   -0.00266   -0.00230
 28 Cu    0.02388   -0.00223    0.06846
 29 Cu   -0.04852   -0.00733   -0.01433
 30 Cu    0.00065   -0.01501    0.03431
 31 Cu   -0.03109    0.06431   -0.03525
 32 Cu   -0.05927   -0.05785    0.06235
 33 Cu    0.00027    0.07700   -0.11650
 34 Cu   -0.01529    0.03070   -0.03522
 35 Cu   -0.01541   -0.13246    0.05563
 36 N     0.05764    0.36698    0.08781
 37 O     0.21126    0.09090    0.07058
 38 C     0.30149    0.51680    0.22587
 39 N    -0.20722    0.06559   -0.21226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797307    2.746934   17.947913    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080754    1.521698   19.901829    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420138    2.094495   18.924142    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180380    0.429609   17.479381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:25:34  -4.90   +inf  -145.547820    2      1      
iter:   2  06:27:08  -5.83  -3.96  -145.547443    2      1      
iter:   3  06:28:43  -6.15  -4.20  -145.547211    2      1      
iter:   4  06:30:20  -5.70  -4.34  -145.547109    2      1      
iter:   5  06:31:57  -6.27  -4.45  -145.547089    2      1      
iter:   6  06:33:34  -6.85  -4.52  -145.547112    2      1      
iter:   7  06:35:11  -6.63  -4.68  -145.547112    2      1      
iter:   8  06:36:48  -6.62  -4.88  -145.547132    2      1      
iter:   9  06:38:24  -7.22  -4.82  -145.547132    2      1      
iter:  10  06:40:01  -7.05  -4.85  -145.547103    2      1      
iter:  11  06:41:36  -7.45  -5.17  -145.547097    2      1      

Converged after 11 iterations.

Dipole moment: (1.030005, -7.502214, -0.533803) |e|*Ang

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

Kinetic:       -457.638376
Potential:     +336.783244
External:        +0.000000
XC:             -31.278598
Entropy (-ST):   -0.360902
Local:           +6.767083
--------------------------
Free energy:   -145.727548
Extrapolated:  -145.547097

Fermi level: -5.21635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73517    0.22099
  0   207     -5.63424    0.21887
  0   208     -5.52390    0.21242
  0   209     -5.35075    0.17625

  1   206     -5.53922    0.42751
  1   207     -5.31381    0.32268
  1   208     -5.16086    0.16210
  1   209     -4.98667    0.04062



Forces in eV/Ang:
  0 Cu    0.01458    0.00511    0.08125
  1 Cu   -0.00959   -0.03319   -0.16518
  2 Cu    0.00300   -0.00196    0.06191
  3 Cu    0.02908    0.13203    0.08661
  4 Cu   -0.05891    0.08768   -0.02032
  5 Cu    0.04926   -0.06918   -0.11925
  6 Cu    0.00646   -0.00928   -0.01110
  7 Cu   -0.01448    0.01304   -0.03379
  8 Cu    0.05829   -0.08573    0.00617
  9 Cu   -0.12938    0.09559   -0.07690
 10 Cu    0.01990    0.02612   -0.02220
 11 Cu   -0.05978    0.02239    0.09130
 12 Cu    0.07585   -0.00170    0.02863
 13 Cu   -0.00128    0.11406    0.00848
 14 Cu    0.00099   -0.01768   -0.00783
 15 Cu    0.86449   -0.38723   -0.64044
 16 Cu    0.03813    0.05763    0.03331
 17 Cu    0.03733   -0.01195    0.05625
 18 Cu   -0.00949   -0.01557    0.00496
 19 Cu   -0.01150   -0.48470    0.24153
 20 Cu    0.00471    0.00781    0.04890
 21 Cu    0.09948    0.05970   -0.07787
 22 Cu    0.00825    0.01405    0.00468
 23 Cu    0.02715   -0.03844    0.01269
 24 Cu   -0.08899   -0.00911    0.01674
 25 Cu    0.01802   -0.02473   -0.03919
 26 Cu    0.01158   -0.01756    0.00195
 27 Cu    0.01620   -0.00233   -0.00308
 28 Cu    0.02387   -0.00220    0.06865
 29 Cu   -0.04856   -0.00736   -0.01444
 30 Cu    0.00028   -0.01509    0.03528
 31 Cu   -0.03638    0.06820   -0.03286
 32 Cu   -0.05935   -0.05799    0.06253
 33 Cu    0.00034    0.07708   -0.11660
 34 Cu   -0.01519    0.03075   -0.03529
 35 Cu   -0.01462   -0.13621    0.05415
 36 N     0.08814    0.40266    0.00404
 37 O     0.24102    0.12517   -0.00595
 38 C     0.24931    0.43733    0.36820
 39 N    -0.20088    0.08912   -0.18570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797625    2.746779   17.947105    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081124    1.521739   19.901416    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419961    2.094402   18.924636    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180447    0.430245   17.480219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:48:39  -5.01   +inf  -145.546944    2      1      
iter:   2  06:50:15  -5.93  -3.98  -145.547009    2      1      
iter:   3  06:51:52  -6.26  -4.25  -145.547091    2      1      
iter:   4  06:53:29  -5.82  -4.39  -145.547024    2      1      
iter:   5  06:55:05  -6.38  -4.46  -145.547033    2      1      
iter:   6  06:56:40  -6.97  -4.55  -145.547006    2      1      
iter:   7  06:58:14  -6.73  -4.73  -145.547001    2      1      
iter:   8  06:59:50  -6.76  -4.93  -145.546998    2      1      
iter:   9  07:01:27  -7.46  -5.06  -145.546997    2      1      

Converged after 9 iterations.

Dipole moment: (1.024985, -7.493581, -0.530661) |e|*Ang

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

Kinetic:       -457.800895
Potential:     +336.923883
External:        +0.000000
XC:             -31.259081
Entropy (-ST):   -0.360985
Local:           +6.769589
--------------------------
Free energy:   -145.727489
Extrapolated:  -145.546997

Fermi level: -5.21299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73170    0.22099
  0   207     -5.63062    0.21886
  0   208     -5.52021    0.21238
  0   209     -5.34694    0.17609

  1   206     -5.53555    0.42746
  1   207     -5.31059    0.32280
  1   208     -5.15754    0.16215
  1   209     -4.98331    0.04062



Forces in eV/Ang:
  0 Cu    0.01438    0.00487    0.08085
  1 Cu   -0.00997   -0.03332   -0.16478
  2 Cu    0.00239   -0.00135    0.06267
  3 Cu    0.03796    0.13407    0.09378
  4 Cu   -0.05894    0.08759   -0.02045
  5 Cu    0.04888   -0.06912   -0.11855
  6 Cu    0.00664   -0.00993   -0.01121
  7 Cu   -0.01368    0.01243   -0.03275
  8 Cu    0.05822   -0.08554    0.00602
  9 Cu   -0.12935    0.09525   -0.07640
 10 Cu    0.01993    0.02634   -0.02080
 11 Cu   -0.05737    0.02517    0.09282
 12 Cu    0.07578   -0.00189    0.02821
 13 Cu   -0.00072    0.11392    0.00908
 14 Cu    0.00124   -0.01810   -0.00950
 15 Cu    0.85544   -0.38869   -0.63616
 16 Cu    0.03805    0.05765    0.03295
 17 Cu    0.03750   -0.01154    0.05687
 18 Cu   -0.01054   -0.01480    0.00375
 19 Cu   -0.01495   -0.48547    0.24415
 20 Cu    0.00458    0.00783    0.04869
 21 Cu    0.09957    0.05989   -0.07713
 22 Cu    0.00928    0.01390    0.00463
 23 Cu    0.02614   -0.03810    0.01484
 24 Cu   -0.08870   -0.00913    0.01661
 25 Cu    0.01781   -0.02478   -0.03841
 26 Cu    0.01199   -0.01758    0.00205
 27 Cu    0.01684   -0.00232   -0.00154
 28 Cu    0.02399   -0.00219    0.06835
 29 Cu   -0.04842   -0.00741   -0.01393
 30 Cu    0.00117   -0.01528    0.03320
 31 Cu   -0.02927    0.06277   -0.03404
 32 Cu   -0.05918   -0.05768    0.06233
 33 Cu    0.00013    0.07701   -0.11618
 34 Cu   -0.01631    0.03109   -0.03560
 35 Cu   -0.01699   -0.13009    0.05660
 36 N     0.06175    0.37346    0.08484
 37 O     0.21781    0.09438    0.06065
 38 C     0.29226    0.50688    0.24630
 39 N    -0.20625    0.06780   -0.21005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797662    2.746746   17.947187    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081227    1.521669   19.901464    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419988    2.094291   18.924789    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180363    0.430228   17.480267    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:10:20  -5.27   +inf  -145.547470    2      1      
iter:   2  07:11:57  -6.52  -4.33  -145.547279    2      1      
iter:   3  07:13:34  -6.79  -4.48  -145.547147    2      1      
iter:   4  07:15:06  -6.23  -4.60  -145.547056    2      1      
iter:   5  07:16:39  -6.31  -4.76  -145.547018    2      1      
iter:   6  07:18:11  -6.39  -4.96  -145.547002    2      1      
iter:   7  07:19:43  -7.31  -5.33  -145.547005    2      1      
iter:   8  07:21:16  -7.69  -5.48  -145.547011    2      1      

Converged after 8 iterations.

Dipole moment: (1.024840, -7.493976, -0.530336) |e|*Ang

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

Kinetic:       -457.716763
Potential:     +336.848483
External:        +0.000000
XC:             -31.267128
Entropy (-ST):   -0.360966
Local:           +6.768879
--------------------------
Free energy:   -145.727494
Extrapolated:  -145.547011

Fermi level: -5.21250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73116    0.22099
  0   207     -5.63009    0.21886
  0   208     -5.51989    0.21240
  0   209     -5.34657    0.17613

  1   206     -5.53511    0.42747
  1   207     -5.31010    0.32280
  1   208     -5.15701    0.16210
  1   209     -4.98281    0.04061



Forces in eV/Ang:
  0 Cu    0.01463    0.00507    0.08139
  1 Cu   -0.00956   -0.03323   -0.16476
  2 Cu    0.00341   -0.00231    0.06219
  3 Cu    0.03827    0.13396    0.09250
  4 Cu   -0.05884    0.08766   -0.02020
  5 Cu    0.04929   -0.06926   -0.11892
  6 Cu    0.00622   -0.00909   -0.01130
  7 Cu   -0.01381    0.01253   -0.03453
  8 Cu    0.05829   -0.08561    0.00639
  9 Cu   -0.12951    0.09563   -0.07647
 10 Cu    0.01971    0.02638   -0.02131
 11 Cu   -0.05972    0.02430    0.09108
 12 Cu    0.07576   -0.00168    0.02872
 13 Cu   -0.00140    0.11408    0.00876
 14 Cu    0.00078   -0.01810   -0.00867
 15 Cu    0.85446   -0.38641   -0.63584
 16 Cu    0.03820    0.05754    0.03341
 17 Cu    0.03745   -0.01194    0.05659
 18 Cu   -0.00940   -0.01544    0.00437
 19 Cu   -0.01198   -0.48543    0.24307
 20 Cu    0.00460    0.00779    0.04898
 21 Cu    0.09953    0.05969   -0.07748
 22 Cu    0.00813    0.01423    0.00455
 23 Cu    0.02661   -0.03786    0.01237
 24 Cu   -0.08896   -0.00908    0.01696
 25 Cu    0.01810   -0.02479   -0.03867
 26 Cu    0.01147   -0.01758    0.00174
 27 Cu    0.01694   -0.00286   -0.00348
 28 Cu    0.02374   -0.00221    0.06878
 29 Cu   -0.04872   -0.00725   -0.01418
 30 Cu    0.00044   -0.01468    0.03458
 31 Cu   -0.03309    0.06566   -0.03454
 32 Cu   -0.05923   -0.05799    0.06268
 33 Cu    0.00036    0.07698   -0.11616
 34 Cu   -0.01485    0.03064   -0.03533
 35 Cu   -0.01472   -0.13361    0.05519
 36 N     0.06248    0.37120    0.07693
 37 O     0.21874    0.09071    0.06491
 38 C     0.30065    0.51351    0.23148
 39 N    -0.20439    0.07146   -0.20556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798378    2.745779   17.947821    ( 0.0000,  0.0000,  0.0000)
  37 O      2.083350    1.520619   19.901926    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420867    2.092581   18.927007    ( 0.0000,  0.0000,  0.0000)
  39 N      1.178888    0.429955   17.481154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:25:14  -4.25   +inf  -145.546967    3      1      
iter:   2  07:26:51  -5.19  -3.96  -145.546990    2      1      
iter:   3  07:28:27  -5.51  -4.06  -145.546948    2      1      
iter:   4  07:30:04  -5.41  -4.16  -145.546799    3      1      
iter:   5  07:31:41  -6.39  -4.29  -145.546807    2      1      
iter:   6  07:33:18  -6.01  -4.26  -145.546770    2      1      
iter:   7  07:34:55  -6.20  -4.48  -145.546768    2      1      
iter:   8  07:36:32  -6.49  -4.39  -145.546736    2      1      
iter:   9  07:38:09  -6.54  -4.52  -145.546731    2      1      
iter:  10  07:39:45  -6.74  -4.73  -145.546737    2      1      
iter:  11  07:41:22  -7.15  -4.86  -145.546740    2      1      
iter:  12  07:42:59  -6.80  -4.92  -145.546754    2      1      
iter:  13  07:44:33  -7.45  -5.05  -145.546753    2      1      

Converged after 13 iterations.

Dipole moment: (1.027386, -7.501138, -0.525580) |e|*Ang

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

Kinetic:       -457.697374
Potential:     +336.828458
External:        +0.000000
XC:             -31.268382
Entropy (-ST):   -0.361047
Local:           +6.771069
--------------------------
Free energy:   -145.727277
Extrapolated:  -145.546753

Fermi level: -5.20712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72570    0.22099
  0   207     -5.62460    0.21886
  0   208     -5.51430    0.21238
  0   209     -5.34075    0.17598

  1   206     -5.52943    0.42742
  1   207     -5.30484    0.32292
  1   208     -5.15171    0.16218
  1   209     -4.97743    0.04061



Forces in eV/Ang:
  0 Cu    0.01478    0.00507    0.08188
  1 Cu   -0.00937   -0.03315   -0.16441
  2 Cu    0.00443   -0.00237    0.06169
  3 Cu    0.03387    0.13142    0.08667
  4 Cu   -0.05877    0.08762   -0.01975
  5 Cu    0.04950   -0.06937   -0.11857
  6 Cu    0.00616   -0.00879   -0.01191
  7 Cu   -0.01363    0.01308   -0.03419
  8 Cu    0.05825   -0.08544    0.00693
  9 Cu   -0.12964    0.09576   -0.07608
 10 Cu    0.02029    0.02708   -0.02108
 11 Cu   -0.05891    0.02568    0.09180
 12 Cu    0.07566   -0.00166    0.02926
 13 Cu   -0.00171    0.11414    0.00913
 14 Cu    0.00051   -0.01812   -0.00844
 15 Cu    0.83290   -0.37802   -0.62069
 16 Cu    0.03827    0.05748    0.03386
 17 Cu    0.03744   -0.01204    0.05703
 18 Cu   -0.00879   -0.01592    0.00379
 19 Cu   -0.00661   -0.48739    0.25285
 20 Cu    0.00452    0.00779    0.04942
 21 Cu    0.09960    0.05955   -0.07716
 22 Cu    0.00751    0.01474    0.00416
 23 Cu    0.02654   -0.03740    0.01460
 24 Cu   -0.08903   -0.00902    0.01740
 25 Cu    0.01822   -0.02484   -0.03863
 26 Cu    0.01080   -0.01755    0.00133
 27 Cu    0.01525   -0.00322   -0.00285
 28 Cu    0.02361   -0.00224    0.06924
 29 Cu   -0.04897   -0.00720   -0.01392
 30 Cu   -0.00001   -0.01494    0.03414
 31 Cu   -0.03532    0.06287   -0.03189
 32 Cu   -0.05914   -0.05809    0.06300
 33 Cu    0.00041    0.07688   -0.11584
 34 Cu   -0.01506    0.03019   -0.03644
 35 Cu   -0.01653   -0.13387    0.05721
 36 N    -0.00046    0.32627    0.16361
 37 O     0.14980    0.00758    0.22876
 38 C     0.36787    0.65520   -0.00881
 39 N    -0.15457    0.07925   -0.22762

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797719    2.746603   17.947277    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081431    1.521547   19.901500    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420139    2.094124   18.925002    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180161    0.430133   17.480349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.35   +inf  -145.547425    2      1      
iter:   2  07:51:43  -5.30  -4.10  -145.547366    2      1      
iter:   3  07:53:20  -4.99  -4.13  -145.547104    2      1      
iter:   4  07:54:56  -6.23  -4.34  -145.547095    2      1      
iter:   5  07:56:32  -6.91  -4.45  -145.547102    2      1      
iter:   6  07:58:08  -6.11  -4.42  -145.547026    2      1      
iter:   7  07:59:45  -6.10  -4.49  -145.547021    2      1      
iter:   8  08:01:21  -6.97  -4.38  -145.547006    2      1      
iter:   9  08:02:58  -6.44  -4.51  -145.547016    2      1      
iter:  10  08:04:34  -6.95  -4.80  -145.547017    2      1      
iter:  11  08:06:08  -7.38  -4.96  -145.547019    2      1      
iter:  12  08:07:43  -7.68  -5.09  -145.547022    2      1      

Converged after 12 iterations.

Dipole moment: (1.025647, -7.495770, -0.529876) |e|*Ang

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

Kinetic:       -457.658556
Potential:     +336.801487
External:        +0.000000
XC:             -31.272712
Entropy (-ST):   -0.360973
Local:           +6.763245
--------------------------
Free energy:   -145.727509
Extrapolated:  -145.547022

Fermi level: -5.21208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73073    0.22099
  0   207     -5.62966    0.21886
  0   208     -5.51946    0.21240
  0   209     -5.34612    0.17613

  1   206     -5.53468    0.42747
  1   207     -5.30966    0.32280
  1   208     -5.15659    0.16211
  1   209     -4.98239    0.04062



Forces in eV/Ang:
  0 Cu    0.01463    0.00505    0.08167
  1 Cu   -0.00950   -0.03320   -0.16491
  2 Cu    0.00358   -0.00202    0.06208
  3 Cu    0.03754    0.13390    0.09335
  4 Cu   -0.05886    0.08767   -0.01991
  5 Cu    0.04929   -0.06922   -0.11903
  6 Cu    0.00639   -0.00908   -0.01140
  7 Cu   -0.01371    0.01234   -0.03403
  8 Cu    0.05826   -0.08563    0.00663
  9 Cu   -0.12948    0.09563   -0.07667
 10 Cu    0.01998    0.02640   -0.02162
 11 Cu   -0.06003    0.02410    0.09124
 12 Cu    0.07575   -0.00167    0.02908
 13 Cu   -0.00144    0.11410    0.00864
 14 Cu    0.00081   -0.01802   -0.00873
 15 Cu    0.85278   -0.38602   -0.63387
 16 Cu    0.03821    0.05754    0.03377
 17 Cu    0.03740   -0.01202    0.05653
 18 Cu   -0.00953   -0.01567    0.00435
 19 Cu   -0.01253   -0.48632    0.24120
 20 Cu    0.00464    0.00780    0.04929
 21 Cu    0.09949    0.05970   -0.07763
 22 Cu    0.00794    0.01428    0.00435
 23 Cu    0.02638   -0.03781    0.01143
 24 Cu   -0.08896   -0.00912    0.01719
 25 Cu    0.01806   -0.02477   -0.03900
 26 Cu    0.01124   -0.01747    0.00154
 27 Cu    0.01654   -0.00241   -0.00289
 28 Cu    0.02375   -0.00220    0.06905
 29 Cu   -0.04868   -0.00727   -0.01434
 30 Cu    0.00037   -0.01497    0.03443
 31 Cu   -0.03320    0.06595   -0.03384
 32 Cu   -0.05925   -0.05797    0.06295
 33 Cu    0.00037    0.07701   -0.11647
 34 Cu   -0.01493    0.03070   -0.03531
 35 Cu   -0.01378   -0.13382    0.05365
 36 N     0.06394    0.37064    0.07514
 37 O     0.21218    0.08480    0.07988
 38 C     0.31342    0.52534    0.21068
 39 N    -0.19972    0.07220   -0.20373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797763    2.746625   17.947216    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081301    1.521615   19.901384    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420203    2.094181   18.924904    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180115    0.430050   17.480410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:11:50  -6.38   +inf  -145.547001    2      1      
iter:   2  08:13:26  -7.36  -4.79  -145.547001    2      1      
iter:   3  08:15:03  -7.04  -4.87  -145.547020    2      1      
iter:   4  08:16:39  -8.23  -5.10  -145.547019    2      1      

Converged after 4 iterations.

Dipole moment: (1.026788, -7.497364, -0.530110) |e|*Ang

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

Kinetic:       -457.758864
Potential:     +336.887560
External:        +0.000000
XC:             -31.263349
Entropy (-ST):   -0.360968
Local:           +6.768119
--------------------------
Free energy:   -145.727503
Extrapolated:  -145.547019

Fermi level: -5.21241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73113    0.22099
  0   207     -5.63003    0.21886
  0   208     -5.51973    0.21239
  0   209     -5.34639    0.17610

  1   206     -5.53502    0.42747
  1   207     -5.31002    0.32282
  1   208     -5.15694    0.16212
  1   209     -4.98271    0.04061



Forces in eV/Ang:
  0 Cu    0.01453    0.00504    0.08060
  1 Cu   -0.00975   -0.03321   -0.16480
  2 Cu    0.00292   -0.00233    0.06303
  3 Cu    0.03626    0.13282    0.09152
  4 Cu   -0.05886    0.08764   -0.02091
  5 Cu    0.04916   -0.06928   -0.11894
  6 Cu    0.00618   -0.00938   -0.01060
  7 Cu   -0.01336    0.01294   -0.03348
  8 Cu    0.05832   -0.08560    0.00566
  9 Cu   -0.12945    0.09551   -0.07657
 10 Cu    0.01962    0.02642   -0.02004
 11 Cu   -0.05836    0.02521    0.09213
 12 Cu    0.07579   -0.00174    0.02791
 13 Cu   -0.00112    0.11407    0.00876
 14 Cu    0.00089   -0.01821   -0.00805
 15 Cu    0.85237   -0.38696   -0.63477
 16 Cu    0.03813    0.05759    0.03263
 17 Cu    0.03749   -0.01179    0.05662
 18 Cu   -0.00965   -0.01510    0.00488
 19 Cu   -0.01214   -0.48413    0.24478
 20 Cu    0.00457    0.00778    0.04819
 21 Cu    0.09959    0.05978   -0.07746
 22 Cu    0.00856    0.01418    0.00547
 23 Cu    0.02683   -0.03816    0.01505
 24 Cu   -0.08889   -0.00907    0.01621
 25 Cu    0.01799   -0.02475   -0.03871
 26 Cu    0.01180   -0.01767    0.00245
 27 Cu    0.01694   -0.00340   -0.00257
 28 Cu    0.02382   -0.00225    0.06812
 29 Cu   -0.04862   -0.00737   -0.01411
 30 Cu    0.00072   -0.01475    0.03463
 31 Cu   -0.03265    0.06498   -0.03490
 32 Cu   -0.05924   -0.05790    0.06195
 33 Cu    0.00024    0.07697   -0.11615
 34 Cu   -0.01518    0.03088   -0.03481
 35 Cu   -0.01635   -0.13298    0.05661
 36 N     0.05701    0.37278    0.07497
 37 O     0.20261    0.08386    0.08058
 38 C     0.29800    0.52151    0.21903
 39 N    -0.19688    0.07076   -0.21219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797754    2.746701   17.947085    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081024    1.521680   19.901307    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420130    2.094289   18.924794    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180160    0.430013   17.480391    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:25:29  -5.95   +inf  -145.546953    2      1      
iter:   2  08:27:06  -6.95  -4.28  -145.547005    2      1      
iter:   3  08:28:43  -7.52  -4.59  -145.547017    2      1      

Converged after 3 iterations.

Dipole moment: (1.027604, -7.497074, -0.528791) |e|*Ang

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

Kinetic:       -457.553152
Potential:     +336.704173
External:        +0.000000
XC:             -31.283119
Entropy (-ST):   -0.360921
Local:           +6.765542
--------------------------
Free energy:   -145.727477
Extrapolated:  -145.547017

Fermi level: -5.21064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72939    0.22099
  0   207     -5.62839    0.21887
  0   208     -5.51818    0.21241
  0   209     -5.34506    0.17626

  1   206     -5.53332    0.42748
  1   207     -5.30810    0.32268
  1   208     -5.15509    0.16204
  1   209     -4.98101    0.04064



Forces in eV/Ang:
  0 Cu    0.01481    0.00506    0.08295
  1 Cu   -0.00900   -0.03308   -0.16616
  2 Cu    0.00505   -0.00173    0.06041
  3 Cu    0.04302    0.13608    0.09188
  4 Cu   -0.05874    0.08776   -0.01856
  5 Cu    0.04935   -0.06911   -0.11963
  6 Cu    0.00656   -0.00870   -0.01384
  7 Cu   -0.01328    0.01212   -0.03739
  8 Cu    0.05824   -0.08559    0.00799
  9 Cu   -0.12944    0.09574   -0.07716
 10 Cu    0.02116    0.02722   -0.02329
 11 Cu   -0.05892    0.02596    0.08892
 12 Cu    0.07574   -0.00160    0.03053
 13 Cu   -0.00192    0.11416    0.00773
 14 Cu    0.00004   -0.01911   -0.01070
 15 Cu    0.84482   -0.38241   -0.63139
 16 Cu    0.03850    0.05751    0.03523
 17 Cu    0.03727   -0.01246    0.05563
 18 Cu   -0.01014   -0.01657    0.00123
 19 Cu   -0.01035   -0.49116    0.24406
 20 Cu    0.00456    0.00787    0.05091
 21 Cu    0.09913    0.05950   -0.07850
 22 Cu    0.00631    0.01475    0.00139
 23 Cu    0.02412   -0.03692    0.00828
 24 Cu   -0.08911   -0.00915    0.01865
 25 Cu    0.01807   -0.02451   -0.03940
 26 Cu    0.01044   -0.01691    0.00026
 27 Cu    0.01504   -0.00152   -0.00604
 28 Cu    0.02338   -0.00205    0.07041
 29 Cu   -0.04864   -0.00720   -0.01540
 30 Cu    0.00091   -0.01531    0.03147
 31 Cu   -0.03411    0.06362   -0.03555
 32 Cu   -0.05912   -0.05829    0.06427
 33 Cu    0.00071    0.07695   -0.11766
 34 Cu   -0.01474    0.03057   -0.03776
 35 Cu   -0.01371   -0.13469    0.05242
 36 N     0.05574    0.36756    0.09081
 37 O     0.20650    0.09204    0.06718
 38 C     0.29331    0.51979    0.21667
 39 N    -0.18863    0.07485   -0.20436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797723    2.746932   17.946806    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080169    1.521977   19.900967    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419797    2.094675   18.924396    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180511    0.430052   17.480331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:20  -4.61   +inf  -145.549142    2      1      
iter:   2  08:38:57  -5.74  -3.60  -145.547476    2      1      
iter:   3  08:40:34  -6.38  -3.87  -145.547225    1      1      
iter:   4  08:42:11  -5.19  -3.96  -145.546861    2      1      
iter:   5  08:43:48  -6.14  -4.48  -145.546804    2      1      
iter:   6  08:45:24  -6.22  -4.60  -145.546820    2      1      
iter:   7  08:47:00  -6.59  -4.93  -145.546841    2      1      
iter:   8  08:48:35  -6.98  -4.89  -145.546817    2      1      
iter:   9  08:50:10  -7.64  -5.25  -145.546818    2      1      

Converged after 9 iterations.

Dipole moment: (1.026834, -7.496889, -0.530108) |e|*Ang

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

Kinetic:       -457.674061
Potential:     +336.811740
External:        +0.000000
XC:             -31.269746
Entropy (-ST):   -0.360950
Local:           +6.765723
--------------------------
Free energy:   -145.727293
Extrapolated:  -145.546818

Fermi level: -5.21231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73107    0.22099
  0   207     -5.62990    0.21886
  0   208     -5.51975    0.21241
  0   209     -5.34639    0.17614

  1   206     -5.53498    0.42748
  1   207     -5.30991    0.32281
  1   208     -5.15681    0.16209
  1   209     -4.98260    0.04060



Forces in eV/Ang:
  0 Cu    0.01457    0.00503    0.08098
  1 Cu   -0.00965   -0.03317   -0.16539
  2 Cu    0.00303   -0.00211    0.06278
  3 Cu    0.03913    0.13464    0.09358
  4 Cu   -0.05885    0.08765   -0.02055
  5 Cu    0.04922   -0.06924   -0.11944
  6 Cu    0.00628   -0.00942   -0.01082
  7 Cu   -0.01377    0.01260   -0.03353
  8 Cu    0.05823   -0.08562    0.00605
  9 Cu   -0.12945    0.09553   -0.07712
 10 Cu    0.01961    0.02638   -0.02053
 11 Cu   -0.05886    0.02477    0.09212
 12 Cu    0.07579   -0.00167    0.02840
 13 Cu   -0.00119    0.11414    0.00824
 14 Cu    0.00084   -0.01814   -0.00843
 15 Cu    0.85512   -0.38729   -0.63590
 16 Cu    0.03821    0.05760    0.03313
 17 Cu    0.03745   -0.01188    0.05609
 18 Cu   -0.00978   -0.01537    0.00432
 19 Cu   -0.01287   -0.48606    0.24316
 20 Cu    0.00467    0.00780    0.04867
 21 Cu    0.09961    0.05972   -0.07802
 22 Cu    0.00848    0.01408    0.00478
 23 Cu    0.02656   -0.03826    0.01382
 24 Cu   -0.08894   -0.00913    0.01659
 25 Cu    0.01797   -0.02477   -0.03915
 26 Cu    0.01169   -0.01750    0.00220
 27 Cu    0.01720   -0.00263   -0.00232
 28 Cu    0.02375   -0.00221    0.06855
 29 Cu   -0.04866   -0.00736   -0.01462
 30 Cu    0.00076   -0.01483    0.03423
 31 Cu   -0.03146    0.06469   -0.03518
 32 Cu   -0.05926   -0.05797    0.06242
 33 Cu    0.00024    0.07699   -0.11684
 34 Cu   -0.01502    0.03092   -0.03494
 35 Cu   -0.01518   -0.13305    0.05600
 36 N     0.05902    0.37171    0.07751
 37 O     0.20754    0.10024    0.05298
 38 C     0.28421    0.50849    0.24173
 39 N    -0.19986    0.07370   -0.20958

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797724    2.746810   17.947109    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080536    1.521999   19.900963    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419734    2.094556   18.924556    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180613    0.430261   17.480372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:55:36  -5.77   +inf  -145.546945    2      1      
iter:   2  08:57:12  -6.70  -4.42  -145.546860    2      1      
iter:   3  08:58:49  -7.23  -4.65  -145.546819    2      1      
iter:   4  09:00:23  -6.35  -4.74  -145.546816    2      1      
iter:   5  09:01:57  -7.16  -4.93  -145.546811    2      1      
iter:   6  09:03:30  -7.66  -5.01  -145.546811    2      1      

Converged after 6 iterations.

Dipole moment: (1.024394, -7.493159, -0.530726) |e|*Ang

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

Kinetic:       -457.620243
Potential:     +336.760190
External:        +0.000000
XC:             -31.280387
Entropy (-ST):   -0.360970
Local:           +6.774114
--------------------------
Free energy:   -145.727297
Extrapolated:  -145.546811

Fermi level: -5.21279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73147    0.22099
  0   207     -5.63028    0.21886
  0   208     -5.52023    0.21241
  0   209     -5.34682    0.17612

  1   206     -5.53541    0.42747
  1   207     -5.31042    0.32283
  1   208     -5.15730    0.16210
  1   209     -4.98307    0.04060



Forces in eV/Ang:
  0 Cu    0.01455    0.00502    0.08146
  1 Cu   -0.00967   -0.03318   -0.16490
  2 Cu    0.00324   -0.00191    0.06293
  3 Cu    0.04110    0.13540    0.09381
  4 Cu   -0.05884    0.08761   -0.02004
  5 Cu    0.04921   -0.06924   -0.11888
  6 Cu    0.00628   -0.00941   -0.01082
  7 Cu   -0.01359    0.01248   -0.03524
  8 Cu    0.05823   -0.08557    0.00648
  9 Cu   -0.12945    0.09551   -0.07654
 10 Cu    0.01963    0.02637   -0.02060
 11 Cu   -0.05946    0.02413    0.09022
 12 Cu    0.07575   -0.00169    0.02880
 13 Cu   -0.00121    0.11412    0.00871
 14 Cu    0.00082   -0.01777   -0.00815
 15 Cu    0.85567   -0.38684   -0.63783
 16 Cu    0.03821    0.05757    0.03351
 17 Cu    0.03745   -0.01186    0.05656
 18 Cu   -0.00956   -0.01544    0.00479
 19 Cu   -0.01265   -0.48659    0.24247
 20 Cu    0.00464    0.00782    0.04909
 21 Cu    0.09959    0.05971   -0.07752
 22 Cu    0.00841    0.01404    0.00488
 23 Cu    0.02654   -0.03823    0.01152
 24 Cu   -0.08887   -0.00913    0.01712
 25 Cu    0.01801   -0.02476   -0.03876
 26 Cu    0.01158   -0.01732    0.00228
 27 Cu    0.01732   -0.00279   -0.00424
 28 Cu    0.02373   -0.00219    0.06886
 29 Cu   -0.04866   -0.00738   -0.01417
 30 Cu    0.00053   -0.01489    0.03516
 31 Cu   -0.03241    0.06524   -0.03467
 32 Cu   -0.05922   -0.05793    0.06278
 33 Cu    0.00025    0.07698   -0.11634
 34 Cu   -0.01503    0.03052   -0.03467
 35 Cu   -0.01486   -0.13284    0.05454
 36 N     0.06568    0.37598    0.07217
 37 O     0.23034    0.09100    0.06329
 38 C     0.30258    0.50941    0.23636
 39 N    -0.21056    0.07513   -0.21462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797543    2.740931   17.964567    ( 0.0000,  0.0000,  0.0000)
  37 O      2.096067    1.527139   19.896783    ( 0.0000,  0.0000,  0.0000)
  38 C      2.411341    2.090524   18.931560    ( 0.0000,  0.0000,  0.0000)
  39 N      1.190544    0.444901   17.483107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:07:28  -2.36   +inf  -145.688364    4      1      
iter:   2  09:09:05  -3.25  -2.56  -145.593080    3      1      
iter:   3  09:10:41  -3.75  -2.83  -145.564446    3      1      
iter:   4  09:12:19  -3.20  -2.95  -145.529746    4      1      
iter:   5  09:13:56  -3.70  -3.07  -145.523112    3      1      
iter:   6  09:15:32  -3.99  -3.16  -145.517758    3      1      
iter:   7  09:17:09  -4.21  -3.47  -145.516197    3      1      
iter:   8  09:18:46  -4.44  -3.65  -145.516212    3      1      
iter:   9  09:20:22  -4.99  -3.74  -145.515883    2      1      
iter:  10  09:21:58  -4.52  -3.77  -145.515710    3      1      
iter:  11  09:23:34  -5.03  -3.90  -145.515977    2      1      
iter:  12  09:25:10  -5.57  -3.92  -145.515851    2      1      
iter:  13  09:26:45  -5.59  -4.01  -145.515864    2      1      
iter:  14  09:28:19  -5.56  -4.06  -145.515359    2      1      
iter:  15  09:29:55  -5.42  -4.24  -145.515199    2      1      
iter:  16  09:31:32  -5.81  -4.36  -145.515198    2      1      
iter:  17  09:33:09  -6.21  -4.39  -145.515177    2      1      
iter:  18  09:34:45  -6.32  -4.50  -145.515193    2      1      
iter:  19  09:36:21  -6.88  -4.57  -145.515204    2      1      
iter:  20  09:37:58  -7.25  -4.62  -145.515207    2      1      
iter:  21  09:39:32  -6.14  -4.64  -145.515251    2      1      
iter:  22  09:41:06  -7.02  -4.73  -145.515251    2      1      
iter:  23  09:42:39  -7.42  -4.90  -145.515237    2      1      

Converged after 23 iterations.

Dipole moment: (0.888299, -7.267295, -0.517717) |e|*Ang

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

Kinetic:       -455.053728
Potential:     +334.762708
External:        +0.000000
XC:             -31.830663
Entropy (-ST):   -0.362592
Local:           +6.787743
--------------------------
Free energy:   -145.696532
Extrapolated:  -145.515237

Fermi level: -5.19940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.71513    0.22095
  0   207     -5.61394    0.21876
  0   208     -5.50601    0.21233
  0   209     -5.33371    0.17622

  1   206     -5.51978    0.42710
  1   207     -5.29742    0.32318
  1   208     -5.14429    0.16249
  1   209     -4.97042    0.04088



Forces in eV/Ang:
  0 Cu    0.01473    0.00498    0.08089
  1 Cu   -0.00964   -0.03287   -0.16433
  2 Cu    0.00295   -0.00197    0.06184
  3 Cu    0.16990    0.17708    0.18849
  4 Cu   -0.05895    0.08741   -0.02063
  5 Cu    0.04907   -0.06923   -0.11944
  6 Cu    0.00687   -0.00778   -0.01042
  7 Cu   -0.01448    0.01105   -0.03461
  8 Cu    0.05816   -0.08537    0.00599
  9 Cu   -0.12942    0.09516   -0.07703
 10 Cu    0.01916    0.02537   -0.01928
 11 Cu   -0.06494    0.02037    0.08724
 12 Cu    0.07534   -0.00158    0.02857
 13 Cu   -0.00140    0.11391    0.00920
 14 Cu   -0.00005   -0.01750   -0.00727
 15 Cu    0.87610   -0.40419   -0.65707
 16 Cu    0.03798    0.05679    0.03313
 17 Cu    0.03759   -0.01190    0.05636
 18 Cu   -0.00949   -0.01495    0.00590
 19 Cu    0.01743   -0.46601    0.26978
 20 Cu    0.00435    0.00806    0.04894
 21 Cu    0.09969    0.05974   -0.07707
 22 Cu    0.00784    0.01256    0.00419
 23 Cu    0.02796   -0.03755    0.01132
 24 Cu   -0.08864   -0.00908    0.01673
 25 Cu    0.01811   -0.02506   -0.03842
 26 Cu    0.01287   -0.01780    0.00179
 27 Cu    0.02154   -0.00367   -0.00202
 28 Cu    0.02417   -0.00235    0.06788
 29 Cu   -0.04886   -0.00693   -0.01391
 30 Cu    0.00015   -0.01402    0.03981
 31 Cu   -0.08757    0.08578    0.03313
 32 Cu   -0.05890   -0.05727    0.06200
 33 Cu   -0.00003    0.07632   -0.11543
 34 Cu   -0.01276    0.03189   -0.03192
 35 Cu   -0.01157   -0.15024    0.06847
 36 N     0.24574    0.82316   -0.60691
 37 O    -0.46967   -0.90040    1.71868
 38 C     0.81235    1.15314   -0.89510
 39 N    -0.50373   -0.14461   -0.29356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798295    2.746357   17.946912    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082998    1.521061   19.901851    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420833    2.093214   18.924503    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179891    0.430193   17.479984    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:34  -2.32   +inf  -145.711227    4      1      
iter:   2  09:48:10  -3.20  -2.57  -145.629867    3      1      
iter:   3  09:49:47  -3.71  -2.81  -145.603274    3      1      
iter:   4  09:51:24  -3.24  -2.94  -145.562489    4      1      
iter:   5  09:53:00  -3.63  -3.08  -145.555712    3      1      
iter:   6  09:54:37  -3.96  -3.12  -145.549877    3      1      
iter:   7  09:56:13  -4.41  -3.44  -145.548470    3      1      
iter:   8  09:57:48  -4.14  -3.51  -145.548491    2      1      
iter:   9  09:59:22  -4.70  -3.76  -145.548534    2      1      
iter:  10  10:00:58  -4.43  -3.75  -145.547251    3      1      
iter:  11  10:02:35  -4.87  -3.86  -145.547583    2      1      
iter:  12  10:04:11  -5.24  -3.88  -145.547132    2      1      
iter:  13  10:05:47  -5.49  -4.12  -145.547251    2      1      
iter:  14  10:07:24  -6.38  -4.13  -145.547228    2      1      
iter:  15  10:09:01  -6.82  -4.14  -145.547232    2      1      
iter:  16  10:10:35  -5.30  -4.13  -145.547033    2      1      
iter:  17  10:12:09  -6.10  -4.25  -145.547056    2      1      
iter:  18  10:13:46  -6.32  -4.29  -145.547071    2      1      
iter:  19  10:15:23  -6.17  -4.51  -145.547037    2      1      
iter:  20  10:16:59  -7.06  -4.61  -145.547019    2      1      
iter:  21  10:18:31  -7.61  -4.64  -145.547016    2      1      

Converged after 21 iterations.

Dipole moment: (1.024556, -7.494669, -0.531190) |e|*Ang

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

Kinetic:       -457.546551
Potential:     +336.707452
External:        +0.000000
XC:             -31.272283
Entropy (-ST):   -0.360955
Local:           +6.744844
--------------------------
Free energy:   -145.727494
Extrapolated:  -145.547016

Fermi level: -5.21413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73271    0.22099
  0   207     -5.63178    0.21886
  0   208     -5.52172    0.21242
  0   209     -5.34829    0.17617

  1   206     -5.53688    0.42749
  1   207     -5.31164    0.32273
  1   208     -5.15861    0.16207
  1   209     -4.98446    0.04062



Forces in eV/Ang:
  0 Cu    0.01466    0.00514    0.07943
  1 Cu   -0.00946   -0.03327   -0.16663
  2 Cu    0.00440   -0.00339    0.06382
  3 Cu    0.03239    0.13296    0.08472
  4 Cu   -0.05864    0.08788   -0.02233
  5 Cu    0.04931   -0.06947   -0.12121
  6 Cu    0.00595   -0.00902   -0.01041
  7 Cu   -0.01421    0.01162   -0.03486
  8 Cu    0.05859   -0.08557    0.00432
  9 Cu   -0.12960    0.09585   -0.07856
 10 Cu    0.01952    0.02753   -0.01875
 11 Cu   -0.06045    0.02413    0.09020
 12 Cu    0.07585   -0.00174    0.02680
 13 Cu   -0.00181    0.11415    0.00643
 14 Cu    0.00054   -0.01834   -0.00796
 15 Cu    0.85015   -0.38189   -0.63307
 16 Cu    0.03829    0.05769    0.03142
 17 Cu    0.03740   -0.01230    0.05453
 18 Cu   -0.00859   -0.01651    0.00526
 19 Cu   -0.01213   -0.48948    0.24499
 20 Cu    0.00428    0.00768    0.04663
 21 Cu    0.09937    0.05963   -0.08000
 22 Cu    0.00718    0.01526    0.00595
 23 Cu    0.02655   -0.03716    0.01250
 24 Cu   -0.08912   -0.00909    0.01499
 25 Cu    0.01839   -0.02455   -0.04134
 26 Cu    0.01074   -0.01766    0.00279
 27 Cu    0.01874   -0.00340   -0.00378
 28 Cu    0.02349   -0.00228    0.06692
 29 Cu   -0.04864   -0.00724   -0.01662
 30 Cu   -0.00003   -0.01460    0.03587
 31 Cu   -0.02929    0.06417   -0.03698
 32 Cu   -0.05928   -0.05827    0.06059
 33 Cu    0.00067    0.07724   -0.11853
 34 Cu   -0.01358    0.03047   -0.03370
 35 Cu   -0.01370   -0.13130    0.05592
 36 N     0.05302    0.37742    0.07939
 37 O     0.22126    0.10985    0.03825
 38 C     0.30240    0.52754    0.24394
 39 N    -0.18402    0.08399   -0.21919

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798253    2.746263   17.947105    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082874    1.520915   19.901682    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420491    2.093196   18.924579    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180089    0.430706   17.479561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:22:29  -4.90   +inf  -145.547594    3      1      
iter:   2  10:24:06  -6.13  -3.95  -145.547259    2      1      
iter:   3  10:25:43  -5.95  -4.14  -145.546975    2      1      
iter:   4  10:27:19  -6.35  -4.51  -145.546956    2      1      
iter:   5  10:28:56  -6.03  -4.59  -145.546906    2      1      
iter:   6  10:30:33  -6.12  -4.82  -145.546923    2      1      
iter:   7  10:32:10  -7.01  -4.99  -145.546914    2      1      
iter:   8  10:33:46  -7.44  -5.16  -145.546901    2      1      

Converged after 8 iterations.

Dipole moment: (1.020148, -7.486278, -0.529912) |e|*Ang

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

Kinetic:       -457.693767
Potential:     +336.827804
External:        +0.000000
XC:             -31.271422
Entropy (-ST):   -0.360999
Local:           +6.770983
--------------------------
Free energy:   -145.727401
Extrapolated:  -145.546901

Fermi level: -5.21202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73067    0.22099
  0   207     -5.62972    0.21886
  0   208     -5.51941    0.21240
  0   209     -5.34607    0.17613

  1   206     -5.53463    0.42747
  1   207     -5.30957    0.32276
  1   208     -5.15658    0.16216
  1   209     -4.98238    0.04063



Forces in eV/Ang:
  0 Cu    0.01449    0.00502    0.08126
  1 Cu   -0.00959   -0.03314   -0.16520
  2 Cu    0.00290   -0.00125    0.06145
  3 Cu    0.03301    0.13206    0.08946
  4 Cu   -0.05891    0.08760   -0.02012
  5 Cu    0.04913   -0.06918   -0.11901
  6 Cu    0.00658   -0.00923   -0.01127
  7 Cu   -0.01394    0.01354   -0.03333
  8 Cu    0.05826   -0.08564    0.00637
  9 Cu   -0.12935    0.09543   -0.07673
 10 Cu    0.02037    0.02594   -0.02175
 11 Cu   -0.05830    0.02378    0.09206
 12 Cu    0.07587   -0.00175    0.02874
 13 Cu   -0.00113    0.11407    0.00860
 14 Cu    0.00120   -0.01788   -0.00902
 15 Cu    0.85562   -0.38773   -0.63555
 16 Cu    0.03813    0.05766    0.03345
 17 Cu    0.03740   -0.01189    0.05644
 18 Cu   -0.01008   -0.01523    0.00406
 19 Cu   -0.01205   -0.48432    0.24404
 20 Cu    0.00471    0.00782    0.04912
 21 Cu    0.09945    0.05974   -0.07758
 22 Cu    0.00818    0.01388    0.00424
 23 Cu    0.02630   -0.03798    0.01400
 24 Cu   -0.08891   -0.00910    0.01695
 25 Cu    0.01785   -0.02466   -0.03902
 26 Cu    0.01157   -0.01731    0.00168
 27 Cu    0.01581   -0.00297   -0.00229
 28 Cu    0.02389   -0.00225    0.06873
 29 Cu   -0.04855   -0.00744   -0.01438
 30 Cu    0.00081   -0.01521    0.03420
 31 Cu   -0.03129    0.06423   -0.03508
 32 Cu   -0.05930   -0.05789    0.06265
 33 Cu    0.00028    0.07692   -0.11662
 34 Cu   -0.01565    0.03070   -0.03579
 35 Cu   -0.01592   -0.13311    0.05517
 36 N     0.04026    0.36853    0.08745
 37 O     0.20096    0.08529    0.07450
 38 C     0.30493    0.52907    0.21072
 39 N    -0.19799    0.07243   -0.20474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798116    2.746302   17.947035    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082826    1.520928   19.901644    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420676    2.093271   18.924493    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180041    0.430606   17.479655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:47:03  -5.91   +inf  -145.547028    2      1      
iter:   2  10:48:40  -7.03  -4.54  -145.547007    2      1      
iter:   3  10:50:16  -6.56  -4.66  -145.546975    2      1      
iter:   4  10:51:53  -7.45  -5.02  -145.546976    2      1      

Converged after 4 iterations.

Dipole moment: (1.020906, -7.488579, -0.529751) |e|*Ang

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

Kinetic:       -457.710994
Potential:     +336.845806
External:        +0.000000
XC:             -31.267894
Entropy (-ST):   -0.360958
Local:           +6.766585
--------------------------
Free energy:   -145.727455
Extrapolated:  -145.546976

Fermi level: -5.21196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73050    0.22099
  0   207     -5.62974    0.21887
  0   208     -5.51934    0.21240
  0   209     -5.34609    0.17616

  1   206     -5.53461    0.42748
  1   207     -5.30953    0.32278
  1   208     -5.15646    0.16209
  1   209     -4.98230    0.04063



Forces in eV/Ang:
  0 Cu    0.01466    0.00504    0.08101
  1 Cu   -0.00967   -0.03333   -0.16426
  2 Cu    0.00328   -0.00307    0.06231
  3 Cu    0.03206    0.13019    0.08930
  4 Cu   -0.05880    0.08777   -0.02074
  5 Cu    0.04935   -0.06943   -0.11875
  6 Cu    0.00586   -0.00923   -0.01131
  7 Cu   -0.01402    0.01168   -0.03482
  8 Cu    0.05839   -0.08556    0.00590
  9 Cu   -0.12964    0.09578   -0.07629
 10 Cu    0.01893    0.02638   -0.02121
 11 Cu   -0.06042    0.02497    0.09080
 12 Cu    0.07571   -0.00171    0.02817
 13 Cu   -0.00152    0.11407    0.00900
 14 Cu    0.00074   -0.01809   -0.00940
 15 Cu    0.85613   -0.38911   -0.63735
 16 Cu    0.03824    0.05753    0.03287
 17 Cu    0.03750   -0.01196    0.05701
 18 Cu   -0.00890   -0.01540    0.00441
 19 Cu   -0.01159   -0.48143    0.24277
 20 Cu    0.00444    0.00776    0.04834
 21 Cu    0.09968    0.05976   -0.07721
 22 Cu    0.00848    0.01470    0.00480
 23 Cu    0.02717   -0.03764    0.01275
 24 Cu   -0.08895   -0.00910    0.01653
 25 Cu    0.01828   -0.02491   -0.03823
 26 Cu    0.01145   -0.01780    0.00218
 27 Cu    0.01833   -0.00308   -0.00343
 28 Cu    0.02364   -0.00220    0.06831
 29 Cu   -0.04881   -0.00717   -0.01393
 30 Cu    0.00035   -0.01429    0.03463
 31 Cu   -0.03137    0.06529   -0.03669
 32 Cu   -0.05918   -0.05801    0.06221
 33 Cu    0.00039    0.07709   -0.11566
 34 Cu   -0.01422    0.03087   -0.03489
 35 Cu   -0.01461   -0.13290    0.05577
 36 N     0.04975    0.37402    0.08707
 37 O     0.20798    0.08876    0.07903
 38 C     0.31166    0.52651    0.22279
 39 N    -0.20192    0.05767   -0.18651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.790216    2.748597   17.942998    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080045    1.521661   19.899444    ( 0.0000,  0.0000,  0.0000)
  38 C      2.431325    2.097645   18.919540    ( 0.0000,  0.0000,  0.0000)
  39 N      1.177281    0.424851   17.485126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:36  -2.96   +inf  -145.548744    3      1      
iter:   2  11:02:14  -3.80  -3.30  -145.547589    2      1      
iter:   3  11:03:52  -4.28  -3.45  -145.546382    2      1      
iter:   4  11:05:29  -4.18  -3.56  -145.544183    3      1      
iter:   5  11:07:05  -4.79  -3.65  -145.544099    2      1      
iter:   6  11:08:42  -5.29  -3.68  -145.543782    2      1      
iter:   7  11:10:18  -4.83  -3.82  -145.543626    3      1      
iter:   8  11:11:55  -5.20  -3.95  -145.543607    2      1      
iter:   9  11:13:32  -5.23  -4.07  -145.543549    2      1      
iter:  10  11:15:08  -5.73  -4.10  -145.543431    2      1      
iter:  11  11:16:45  -5.94  -4.25  -145.543441    2      1      
iter:  12  11:18:21  -6.54  -4.39  -145.543422    2      1      
iter:  13  11:19:58  -6.41  -4.45  -145.543424    2      1      
iter:  14  11:21:34  -6.38  -4.41  -145.543425    2      1      
iter:  15  11:23:11  -6.47  -4.57  -145.543389    2      1      
iter:  16  11:24:47  -7.30  -4.75  -145.543392    2      1      
iter:  17  11:26:24  -7.21  -4.79  -145.543394    2      1      
iter:  18  11:28:01  -7.06  -4.87  -145.543387    2      1      
iter:  19  11:29:37  -7.69  -5.00  -145.543390    2      1      

Converged after 19 iterations.

Dipole moment: (1.079610, -7.575372, -0.547989) |e|*Ang

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

Kinetic:       -457.846683
Potential:     +336.951664
External:        +0.000000
XC:             -31.238704
Entropy (-ST):   -0.360270
Local:           +6.770468
--------------------------
Free energy:   -145.723525
Extrapolated:  -145.543390

Fermi level: -5.23160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75241    0.22101
  0   207     -5.64949    0.21887
  0   208     -5.53886    0.21239
  0   209     -5.36672    0.17652

  1   206     -5.55495    0.42759
  1   207     -5.32917    0.32278
  1   208     -5.17586    0.16184
  1   209     -5.00174    0.04055



Forces in eV/Ang:
  0 Cu    0.01458    0.00517    0.08171
  1 Cu   -0.00954   -0.03336   -0.16537
  2 Cu    0.00340   -0.00231    0.06335
  3 Cu    0.03452    0.13305    0.09228
  4 Cu   -0.05899    0.08764   -0.02019
  5 Cu    0.04933   -0.06911   -0.11872
  6 Cu    0.00613   -0.00929   -0.01117
  7 Cu   -0.01311    0.01304   -0.03250
  8 Cu    0.05836   -0.08575    0.00667
  9 Cu   -0.12942    0.09574   -0.07617
 10 Cu    0.01986    0.02620   -0.02070
 11 Cu   -0.05898    0.02684    0.09534
 12 Cu    0.07589   -0.00172    0.02891
 13 Cu   -0.00122    0.11422    0.00898
 14 Cu    0.00105   -0.01815   -0.00910
 15 Cu    0.80287   -0.36972   -0.60185
 16 Cu    0.03818    0.05759    0.03379
 17 Cu    0.03723   -0.01202    0.05655
 18 Cu   -0.00973   -0.01487    0.00560
 19 Cu   -0.02984   -0.50134    0.23345
 20 Cu    0.00474    0.00792    0.04897
 21 Cu    0.09929    0.05962   -0.07792
 22 Cu    0.00846    0.01402    0.00500
 23 Cu    0.02786   -0.03890    0.01418
 24 Cu   -0.08906   -0.00910    0.01687
 25 Cu    0.01799   -0.02454   -0.03852
 26 Cu    0.01148   -0.01770    0.00185
 27 Cu    0.01618   -0.00365   -0.00189
 28 Cu    0.02381   -0.00227    0.06912
 29 Cu   -0.04839   -0.00755   -0.01378
 30 Cu    0.00038   -0.01467    0.03232
 31 Cu   -0.02744    0.07223   -0.04647
 32 Cu   -0.05945   -0.05803    0.06307
 33 Cu    0.00062    0.07737   -0.11661
 34 Cu   -0.01586    0.02982   -0.03581
 35 Cu   -0.01482   -0.12721    0.04993
 36 N     0.40135    0.57215   -0.26604
 37 O     0.47449    0.39433   -0.45382
 38 C    -0.19816    0.01024    1.12835
 39 N    -0.10475    0.15056   -0.28537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797791    2.746539   17.946909    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081825    1.521141   19.901404    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420582    2.093624   18.924427    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180170    0.430853   17.479548    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:45:49  -2.98   +inf  -145.555056    3      1      
iter:   2  11:47:26  -3.82  -3.32  -145.552890    2      1      
iter:   3  11:49:03  -4.26  -3.44  -145.549765    3      1      
iter:   4  11:50:40  -4.20  -3.57  -145.547948    3      1      
iter:   5  11:52:17  -4.78  -3.64  -145.547788    2      1      
iter:   6  11:53:54  -5.31  -3.67  -145.547583    2      1      
iter:   7  11:55:30  -4.83  -3.82  -145.547235    3      1      
iter:   8  11:57:07  -5.14  -3.95  -145.547187    2      1      
iter:   9  11:58:44  -5.27  -4.05  -145.547236    2      1      
iter:  10  12:00:21  -5.81  -4.06  -145.547071    2      1      
iter:  11  12:01:58  -5.73  -4.15  -145.546957    2      1      
iter:  12  12:03:35  -6.46  -4.31  -145.546955    2      1      
iter:  13  12:05:12  -6.25  -4.43  -145.546959    2      1      
iter:  14  12:06:48  -6.50  -4.43  -145.546971    2      1      
iter:  15  12:08:25  -6.63  -4.42  -145.546974    2      1      
iter:  16  12:10:02  -7.16  -4.77  -145.546973    2      1      
iter:  17  12:11:39  -7.11  -4.79  -145.546969    2      1      
iter:  18  12:13:16  -7.50  -4.84  -145.546974    2      1      

Converged after 18 iterations.

Dipole moment: (1.018839, -7.483755, -0.529874) |e|*Ang

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

Kinetic:       -457.707709
Potential:     +336.838870
External:        +0.000000
XC:             -31.269733
Entropy (-ST):   -0.360961
Local:           +6.772078
--------------------------
Free energy:   -145.727455
Extrapolated:  -145.546974

Fermi level: -5.21165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73026    0.22099
  0   207     -5.62934    0.21886
  0   208     -5.51906    0.21240
  0   209     -5.34582    0.17617

  1   206     -5.53429    0.42747
  1   207     -5.30918    0.32275
  1   208     -5.15615    0.16209
  1   209     -4.98204    0.04064



Forces in eV/Ang:
  0 Cu    0.01452    0.00504    0.08152
  1 Cu   -0.00957   -0.03319   -0.16479
  2 Cu    0.00420   -0.00255    0.06202
  3 Cu    0.03432    0.13130    0.09011
  4 Cu   -0.05888    0.08769   -0.01988
  5 Cu    0.04917   -0.06921   -0.11927
  6 Cu    0.00624   -0.00915   -0.01178
  7 Cu   -0.01366    0.01202   -0.03490
  8 Cu    0.05831   -0.08567    0.00659
  9 Cu   -0.12940    0.09554   -0.07685
 10 Cu    0.02011    0.02739   -0.02117
 11 Cu   -0.05816    0.02627    0.09063
 12 Cu    0.07581   -0.00173    0.02899
 13 Cu   -0.00134    0.11396    0.00844
 14 Cu    0.00017   -0.01896   -0.00867
 15 Cu    0.85770   -0.38902   -0.63744
 16 Cu    0.03817    0.05753    0.03366
 17 Cu    0.03741   -0.01197    0.05639
 18 Cu   -0.00973   -0.01631    0.00256
 19 Cu   -0.00891   -0.48009    0.24647
 20 Cu    0.00450    0.00780    0.04936
 21 Cu    0.09943    0.05976   -0.07790
 22 Cu    0.00709    0.01493    0.00421
 23 Cu    0.02478   -0.03754    0.01354
 24 Cu   -0.08890   -0.00907    0.01723
 25 Cu    0.01803   -0.02475   -0.03909
 26 Cu    0.01114   -0.01734    0.00193
 27 Cu    0.01572   -0.00100   -0.00361
 28 Cu    0.02382   -0.00218    0.06901
 29 Cu   -0.04860   -0.00727   -0.01467
 30 Cu    0.00096   -0.01488    0.03386
 31 Cu   -0.03350    0.06118   -0.03580
 32 Cu   -0.05914   -0.05791    0.06281
 33 Cu    0.00035    0.07699   -0.11662
 34 Cu   -0.01423    0.03122   -0.03617
 35 Cu   -0.01597   -0.13498    0.05772
 36 N     0.03746    0.35839    0.10683
 37 O     0.21351    0.08717    0.07491
 38 C     0.30236    0.52061    0.22455
 39 N    -0.20573    0.05113   -0.17881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797687    2.746448   17.947217    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081863    1.521186   19.901426    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420461    2.093587   18.924418    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180245    0.431026   17.479626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:24:58  -5.64   +inf  -145.546941    3      1      
iter:   2  12:26:34  -6.73  -4.29  -145.546890    2      1      
iter:   3  12:28:11  -6.97  -4.36  -145.546857    2      1      
iter:   4  12:29:45  -6.13  -4.51  -145.546892    2      1      
iter:   5  12:31:21  -6.81  -4.85  -145.546896    2      1      
iter:   6  12:32:56  -7.25  -4.86  -145.546880    2      1      
iter:   7  12:34:27  -7.73  -5.23  -145.546882    2      1      

Converged after 7 iterations.

Dipole moment: (1.017267, -7.480711, -0.530721) |e|*Ang

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

Kinetic:       -457.645248
Potential:     +336.785969
External:        +0.000000
XC:             -31.277944
Entropy (-ST):   -0.360984
Local:           +6.770834
--------------------------
Free energy:   -145.727373
Extrapolated:  -145.546882

Fermi level: -5.21307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73170    0.22099
  0   207     -5.63070    0.21886
  0   208     -5.52052    0.21241
  0   209     -5.34730    0.17619

  1   206     -5.53573    0.42748
  1   207     -5.31057    0.32272
  1   208     -5.15759    0.16210
  1   209     -4.98351    0.04066



Forces in eV/Ang:
  0 Cu    0.01455    0.00506    0.08113
  1 Cu   -0.00955   -0.03325   -0.16542
  2 Cu    0.00338   -0.00193    0.06211
  3 Cu    0.03661    0.13303    0.08980
  4 Cu   -0.05884    0.08765   -0.02040
  5 Cu    0.04909   -0.06930   -0.11926
  6 Cu    0.00628   -0.00896   -0.01138
  7 Cu   -0.01370    0.01289   -0.03482
  8 Cu    0.05835   -0.08560    0.00620
  9 Cu   -0.12951    0.09558   -0.07676
 10 Cu    0.02003    0.02613   -0.02110
 11 Cu   -0.05941    0.02394    0.09033
 12 Cu    0.07580   -0.00175    0.02853
 13 Cu   -0.00134    0.11414    0.00842
 14 Cu    0.00087   -0.01823   -0.00897
 15 Cu    0.85372   -0.38722   -0.63644
 16 Cu    0.03818    0.05757    0.03321
 17 Cu    0.03750   -0.01208    0.05617
 18 Cu   -0.00971   -0.01522    0.00456
 19 Cu   -0.01306   -0.48623    0.24236
 20 Cu    0.00452    0.00781    0.04878
 21 Cu    0.09941    0.05977   -0.07786
 22 Cu    0.00804    0.01410    0.00440
 23 Cu    0.02639   -0.03722    0.01179
 24 Cu   -0.08892   -0.00906    0.01680
 25 Cu    0.01802   -0.02459   -0.03895
 26 Cu    0.01134   -0.01742    0.00172
 27 Cu    0.01691   -0.00382   -0.00378
 28 Cu    0.02377   -0.00222    0.06859
 29 Cu   -0.04856   -0.00737   -0.01455
 30 Cu    0.00066   -0.01483    0.03441
 31 Cu   -0.03233    0.06594   -0.03458
 32 Cu   -0.05921   -0.05797    0.06243
 33 Cu    0.00049    0.07701   -0.11672
 34 Cu   -0.01511    0.03055   -0.03507
 35 Cu   -0.01450   -0.13212    0.05410
 36 N     0.06820    0.38387    0.07033
 37 O     0.21815    0.09873    0.05638
 38 C     0.28539    0.50645    0.25198
 39 N    -0.20011    0.06801   -0.20389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797729    2.746293   17.947955    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081949    1.521439   19.901303    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419695    2.093496   18.924481    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180644    0.431642   17.479659    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:53  -5.16   +inf  -145.546946    3      1      
iter:   2  12:41:30  -6.01  -3.99  -145.546622    2      1      
iter:   3  12:43:06  -6.53  -4.29  -145.546532    2      1      
iter:   4  12:44:42  -5.86  -4.44  -145.546590    2      1      
iter:   5  12:46:18  -6.69  -4.71  -145.546568    2      1      
iter:   6  12:47:54  -6.83  -4.75  -145.546542    2      1      
iter:   7  12:49:30  -7.33  -4.93  -145.546550    2      1      
iter:   8  12:51:06  -7.17  -4.97  -145.546537    2      1      
iter:   9  12:52:43  -7.76  -5.17  -145.546536    2      1      

Converged after 9 iterations.

Dipole moment: (1.011261, -7.470638, -0.531087) |e|*Ang

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

Kinetic:       -457.635907
Potential:     +336.784045
External:        +0.000000
XC:             -31.289277
Entropy (-ST):   -0.361067
Local:           +6.775137
--------------------------
Free energy:   -145.727069
Extrapolated:  -145.546536

Fermi level: -5.21369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73228    0.22099
  0   207     -5.63120    0.21886
  0   208     -5.52107    0.21240
  0   209     -5.34786    0.17617

  1   206     -5.53623    0.42746
  1   207     -5.31121    0.32274
  1   208     -5.15829    0.16219
  1   209     -4.98414    0.04066



Forces in eV/Ang:
  0 Cu    0.01450    0.00499    0.08014
  1 Cu   -0.00972   -0.03314   -0.16563
  2 Cu    0.00301   -0.00141    0.06262
  3 Cu    0.03883    0.13374    0.09391
  4 Cu   -0.05883    0.08754   -0.02136
  5 Cu    0.04927   -0.06922   -0.11956
  6 Cu    0.00654   -0.00943   -0.01055
  7 Cu   -0.01414    0.01292   -0.03361
  8 Cu    0.05823   -0.08552    0.00525
  9 Cu   -0.12937    0.09549   -0.07732
 10 Cu    0.01965    0.02605   -0.02078
 11 Cu   -0.05908    0.02309    0.09128
 12 Cu    0.07580   -0.00172    0.02752
 13 Cu   -0.00110    0.11407    0.00806
 14 Cu    0.00098   -0.01730   -0.00817
 15 Cu    0.85763   -0.38955   -0.63838
 16 Cu    0.03818    0.05760    0.03228
 17 Cu    0.03739   -0.01173    0.05603
 18 Cu   -0.00954   -0.01537    0.00510
 19 Cu   -0.01174   -0.48218    0.24274
 20 Cu    0.00469    0.00786    0.04797
 21 Cu    0.09967    0.05969   -0.07804
 22 Cu    0.00876    0.01379    0.00505
 23 Cu    0.02677   -0.03825    0.01336
 24 Cu   -0.08886   -0.00913    0.01584
 25 Cu    0.01795   -0.02483   -0.03944
 26 Cu    0.01164   -0.01738    0.00267
 27 Cu    0.01728   -0.00295   -0.00258
 28 Cu    0.02377   -0.00227    0.06761
 29 Cu   -0.04869   -0.00740   -0.01490
 30 Cu    0.00032   -0.01511    0.03544
 31 Cu   -0.03453    0.06667   -0.03094
 32 Cu   -0.05927   -0.05785    0.06163
 33 Cu    0.00009    0.07694   -0.11691
 34 Cu   -0.01541    0.03059   -0.03460
 35 Cu   -0.01516   -0.13343    0.05570
 36 N     0.06231    0.39999    0.04074
 37 O     0.19811    0.07288    0.09605
 38 C     0.29634    0.51357    0.23761
 39 N    -0.21398    0.05413   -0.20141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797643    2.746467   17.947411    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081775    1.521255   19.901368    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420147    2.093584   18.924430    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180363    0.431230   17.479668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:48  -5.26   +inf  -145.546952    3      1      
iter:   2  13:04:25  -6.25  -4.12  -145.546935    2      1      
iter:   3  13:06:01  -6.43  -4.22  -145.546879    2      1      
iter:   4  13:07:38  -6.00  -4.45  -145.546765    2      1      
iter:   5  13:09:15  -6.53  -4.70  -145.546755    2      1      
iter:   6  13:10:52  -6.95  -4.69  -145.546751    2      1      
iter:   7  13:12:29  -7.28  -4.97  -145.546749    2      1      
iter:   8  13:14:04  -7.32  -5.08  -145.546760    2      1      
iter:   9  13:15:40  -7.68  -5.22  -145.546765    2      1      

Converged after 9 iterations.

Dipole moment: (1.015671, -7.477774, -0.530485) |e|*Ang

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

Kinetic:       -457.666359
Potential:     +336.816691
External:        +0.000000
XC:             -31.278156
Entropy (-ST):   -0.360996
Local:           +6.761556
--------------------------
Free energy:   -145.727263
Extrapolated:  -145.546765

Fermi level: -5.21252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73106    0.22099
  0   207     -5.63015    0.21886
  0   208     -5.51988    0.21240
  0   209     -5.34675    0.17619

  1   206     -5.53514    0.42747
  1   207     -5.31004    0.32273
  1   208     -5.15704    0.16211
  1   209     -4.98296    0.04066



Forces in eV/Ang:
  0 Cu    0.01463    0.00505    0.08187
  1 Cu   -0.00957   -0.03329   -0.16443
  2 Cu    0.00337   -0.00263    0.06143
  3 Cu    0.03802    0.13319    0.09294
  4 Cu   -0.05893    0.08773   -0.01969
  5 Cu    0.04920   -0.06924   -0.11865
  6 Cu    0.00618   -0.00904   -0.01193
  7 Cu   -0.01372    0.01217   -0.03328
  8 Cu    0.05834   -0.08567    0.00678
  9 Cu   -0.12954    0.09561   -0.07622
 10 Cu    0.01972    0.02651   -0.02166
 11 Cu   -0.05942    0.02486    0.09157
 12 Cu    0.07576   -0.00173    0.02920
 13 Cu   -0.00141    0.11404    0.00912
 14 Cu    0.00068   -0.01862   -0.00956
 15 Cu    0.85563   -0.38755   -0.63553
 16 Cu    0.03815    0.05751    0.03390
 17 Cu    0.03745   -0.01201    0.05695
 18 Cu   -0.00967   -0.01527    0.00333
 19 Cu   -0.01259   -0.48373    0.24308
 20 Cu    0.00452    0.00781    0.04942
 21 Cu    0.09947    0.05976   -0.07715
 22 Cu    0.00793    0.01440    0.00400
 23 Cu    0.02633   -0.03740    0.01376
 24 Cu   -0.08896   -0.00908    0.01738
 25 Cu    0.01810   -0.02479   -0.03835
 26 Cu    0.01159   -0.01773    0.00113
 27 Cu    0.01670   -0.00266   -0.00200
 28 Cu    0.02387   -0.00219    0.06919
 29 Cu   -0.04862   -0.00720   -0.01384
 30 Cu    0.00074   -0.01448    0.03336
 31 Cu   -0.03277    0.06494   -0.03461
 32 Cu   -0.05921   -0.05793    0.06304
 33 Cu    0.00046    0.07702   -0.11588
 34 Cu   -0.01461    0.03088   -0.03599
 35 Cu   -0.01506   -0.13341    0.05567
 36 N     0.06782    0.38258    0.05765
 37 O     0.20860    0.08102    0.08221
 38 C     0.30212    0.51192    0.24213
 39 N    -0.21035    0.05089   -0.19703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797678    2.746565   17.946128    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081289    1.521005   19.901356    ( 0.0000,  0.0000,  0.0000)
  38 C      2.421083    2.093839   18.924277    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179916    0.430329   17.479381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:39  -4.86   +inf  -145.547080    3      1      
iter:   2  13:21:16  -5.72  -4.02  -145.547146    2      1      
iter:   3  13:22:53  -6.27  -4.24  -145.547191    2      1      
iter:   4  13:24:30  -5.71  -4.38  -145.547078    2      1      
iter:   5  13:26:07  -6.29  -4.59  -145.547079    2      1      
iter:   6  13:27:43  -6.72  -4.65  -145.547043    2      1      
iter:   7  13:29:16  -7.03  -4.82  -145.547038    2      1      
iter:   8  13:30:52  -7.09  -4.85  -145.547049    2      1      
iter:   9  13:32:29  -7.41  -5.07  -145.547051    2      1      

Converged after 9 iterations.

Dipole moment: (1.024281, -7.492194, -0.529858) |e|*Ang

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

Kinetic:       -457.696862
Potential:     +336.833257
External:        +0.000000
XC:             -31.261999
Entropy (-ST):   -0.360905
Local:           +6.759006
--------------------------
Free energy:   -145.727503
Extrapolated:  -145.547051

Fermi level: -5.21207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73083    0.22099
  0   207     -5.62980    0.21887
  0   208     -5.51961    0.21242
  0   209     -5.34624    0.17617

  1   206     -5.53482    0.42749
  1   207     -5.30960    0.32275
  1   208     -5.15653    0.16206
  1   209     -4.98244    0.04064



Forces in eV/Ang:
  0 Cu    0.01459    0.00506    0.08092
  1 Cu   -0.00963   -0.03319   -0.16504
  2 Cu    0.00326   -0.00216    0.06178
  3 Cu    0.03028    0.13142    0.08656
  4 Cu   -0.05886    0.08767   -0.02055
  5 Cu    0.04928   -0.06923   -0.11923
  6 Cu    0.00629   -0.00938   -0.01144
  7 Cu   -0.01361    0.01264   -0.03376
  8 Cu    0.05827   -0.08567    0.00587
  9 Cu   -0.12947    0.09555   -0.07687
 10 Cu    0.01975    0.02645   -0.02145
 11 Cu   -0.05936    0.02438    0.09138
 12 Cu    0.07580   -0.00169    0.02832
 13 Cu   -0.00131    0.11411    0.00843
 14 Cu    0.00065   -0.01807   -0.00909
 15 Cu    0.85605   -0.38578   -0.63544
 16 Cu    0.03817    0.05761    0.03305
 17 Cu    0.03738   -0.01193    0.05635
 18 Cu   -0.00962   -0.01563    0.00387
 19 Cu   -0.01368   -0.48594    0.24287
 20 Cu    0.00468    0.00778    0.04853
 21 Cu    0.09956    0.05969   -0.07775
 22 Cu    0.00806    0.01427    0.00441
 23 Cu    0.02680   -0.03826    0.01337
 24 Cu   -0.08896   -0.00915    0.01645
 25 Cu    0.01806   -0.02479   -0.03924
 26 Cu    0.01170   -0.01754    0.00126
 27 Cu    0.01642   -0.00263   -0.00277
 28 Cu    0.02380   -0.00221    0.06837
 29 Cu   -0.04862   -0.00729   -0.01440
 30 Cu    0.00058   -0.01470    0.03373
 31 Cu   -0.02922    0.06376   -0.03918
 32 Cu   -0.05930   -0.05795    0.06226
 33 Cu    0.00031    0.07704   -0.11661
 34 Cu   -0.01486    0.03065   -0.03582
 35 Cu   -0.01529   -0.13300    0.05457
 36 N     0.07017    0.36209    0.09725
 37 O     0.23511    0.12106    0.02101
 38 C     0.28162    0.50104    0.26237
 39 N    -0.19465    0.07170   -0.19394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797700    2.746468   17.946931    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081490    1.521247   19.901281    ( 0.0000,  0.0000,  0.0000)
  38 C      2.420377    2.093726   18.924363    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180267    0.430936   17.479581    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:35  -5.16   +inf  -145.547037    3      1      
iter:   2  13:44:11  -6.03  -4.14  -145.546874    2      1      
iter:   3  13:45:48  -6.60  -4.35  -145.546816    2      1      
iter:   4  13:47:24  -5.85  -4.48  -145.546863    2      1      
iter:   5  13:49:01  -6.63  -4.67  -145.546846    2      1      
iter:   6  13:50:38  -7.10  -4.76  -145.546831    2      1      
iter:   7  13:52:14  -7.08  -4.83  -145.546828    2      1      
iter:   8  13:53:51  -6.90  -4.93  -145.546810    2      1      
iter:   9  13:55:27  -7.79  -5.17  -145.546810    2      1      

Converged after 9 iterations.

Dipole moment: (1.018194, -7.482158, -0.530804) |e|*Ang

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

Kinetic:       -457.758038
Potential:     +336.882403
External:        +0.000000
XC:             -31.265306
Entropy (-ST):   -0.361002
Local:           +6.774633
--------------------------
Free energy:   -145.727311
Extrapolated:  -145.546810

Fermi level: -5.21307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73180    0.22099
  0   207     -5.63071    0.21886
  0   208     -5.52035    0.21239
  0   209     -5.34713    0.17613

  1   206     -5.53565    0.42746
  1   207     -5.31061    0.32275
  1   208     -5.15763    0.16215
  1   209     -4.98351    0.04066



Forces in eV/Ang:
  0 Cu    0.01453    0.00500    0.08128
  1 Cu   -0.00958   -0.03334   -0.16519
  2 Cu    0.00294   -0.00140    0.06217
  3 Cu    0.03296    0.13159    0.08919
  4 Cu   -0.05892    0.08764   -0.02016
  5 Cu    0.04896   -0.06917   -0.11901
  6 Cu    0.00647   -0.00913   -0.01108
  7 Cu   -0.01418    0.01320   -0.03421
  8 Cu    0.05832   -0.08559    0.00647
  9 Cu   -0.12939    0.09554   -0.07665
 10 Cu    0.02042    0.02597   -0.02124
 11 Cu   -0.05808    0.02377    0.09110
 12 Cu    0.07586   -0.00177    0.02872
 13 Cu   -0.00109    0.11396    0.00872
 14 Cu    0.00136   -0.01819   -0.00895
 15 Cu    0.85727   -0.38965   -0.63803
 16 Cu    0.03819    0.05759    0.03338
 17 Cu    0.03754   -0.01191    0.05644
 18 Cu   -0.01006   -0.01499    0.00460
 19 Cu   -0.01349   -0.48319    0.24108
 20 Cu    0.00451    0.00785    0.04919
 21 Cu    0.09936    0.05990   -0.07755
 22 Cu    0.00847    0.01399    0.00470
 23 Cu    0.02588   -0.03728    0.01286
 24 Cu   -0.08894   -0.00899    0.01709
 25 Cu    0.01781   -0.02465   -0.03878
 26 Cu    0.01136   -0.01748    0.00228
 27 Cu    0.01640   -0.00322   -0.00304
 28 Cu    0.02385   -0.00228    0.06885
 29 Cu   -0.04855   -0.00744   -0.01446
 30 Cu    0.00084   -0.01525    0.03433
 31 Cu   -0.03065    0.06482   -0.03517
 32 Cu   -0.05918   -0.05794    0.06269
 33 Cu    0.00038    0.07698   -0.11648
 34 Cu   -0.01603    0.03079   -0.03517
 35 Cu   -0.01544   -0.13189    0.05490
 36 N     0.06384    0.38158    0.08171
 37 O     0.22183    0.10237    0.04971
 38 C     0.28135    0.50413    0.25154
 39 N    -0.20070    0.06587   -0.19631

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797682    2.746565   17.947315    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081491    1.521403   19.901218    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419931    2.093704   18.924360    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180416    0.431214   17.479731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:01:00  -5.35   +inf  -145.547128    2      1      
iter:   2  14:02:35  -6.37  -4.23  -145.546892    2      1      
iter:   3  14:04:12  -6.78  -4.48  -145.546783    2      1      
iter:   4  14:05:49  -6.29  -4.57  -145.546710    2      1      
iter:   5  14:07:25  -6.29  -4.78  -145.546673    2      1      
iter:   6  14:09:02  -6.60  -4.97  -145.546676    2      1      
iter:   7  14:10:37  -7.19  -5.15  -145.546693    2      1      
iter:   8  14:12:10  -7.50  -5.32  -145.546695    2      1      

Converged after 8 iterations.

Dipole moment: (1.015427, -7.477832, -0.530513) |e|*Ang

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

Kinetic:       -457.661678
Potential:     +336.802819
External:        +0.000000
XC:             -31.278760
Entropy (-ST):   -0.360998
Local:           +6.771424
--------------------------
Free energy:   -145.727194
Extrapolated:  -145.546695

Fermi level: -5.21269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73127    0.22099
  0   207     -5.63025    0.21886
  0   208     -5.52011    0.21240
  0   209     -5.34685    0.17617

  1   206     -5.53528    0.42747
  1   207     -5.31025    0.32277
  1   208     -5.15723    0.16213
  1   209     -4.98308    0.04064



Forces in eV/Ang:
  0 Cu    0.01454    0.00503    0.08132
  1 Cu   -0.00971   -0.03315   -0.16481
  2 Cu    0.00343   -0.00222    0.06233
  3 Cu    0.03807    0.13329    0.09161
  4 Cu   -0.05882    0.08762   -0.02022
  5 Cu    0.04930   -0.06932   -0.11888
  6 Cu    0.00620   -0.00927   -0.01126
  7 Cu   -0.01378    0.01228   -0.03517
  8 Cu    0.05827   -0.08558    0.00636
  9 Cu   -0.12951    0.09554   -0.07650
 10 Cu    0.01927    0.02641   -0.02099
 11 Cu   -0.05981    0.02420    0.09011
 12 Cu    0.07575   -0.00171    0.02866
 13 Cu   -0.00131    0.11413    0.00875
 14 Cu    0.00060   -0.01777   -0.00875
 15 Cu    0.85547   -0.38811   -0.63801
 16 Cu    0.03817    0.05757    0.03339
 17 Cu    0.03741   -0.01187    0.05669
 18 Cu   -0.00929   -0.01546    0.00426
 19 Cu   -0.01230   -0.48384    0.24169
 20 Cu    0.00461    0.00779    0.04898
 21 Cu    0.09966    0.05965   -0.07745
 22 Cu    0.00837    0.01413    0.00443
 23 Cu    0.02664   -0.03789    0.01175
 24 Cu   -0.08885   -0.00912    0.01695
 25 Cu    0.01813   -0.02481   -0.03863
 26 Cu    0.01154   -0.01740    0.00198
 27 Cu    0.01761   -0.00292   -0.00406
 28 Cu    0.02375   -0.00220    0.06872
 29 Cu   -0.04870   -0.00730   -0.01415
 30 Cu    0.00037   -0.01466    0.03469
 31 Cu   -0.03310    0.06594   -0.03426
 32 Cu   -0.05923   -0.05791    0.06266
 33 Cu    0.00025    0.07698   -0.11616
 34 Cu   -0.01463    0.03057   -0.03508
 35 Cu   -0.01445   -0.13309    0.05486
 36 N     0.06091    0.38352    0.06612
 37 O     0.20997    0.08852    0.07173
 38 C     0.29231    0.51316    0.23843
 39 N    -0.20808    0.05960   -0.20191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797552    2.746599   17.947401    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081370    1.521481   19.901123    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419630    2.093740   18.924285    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180475    0.431336   17.479743    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:11  -6.08   +inf  -145.546619    2      1      
iter:   2  14:17:48  -7.04  -4.55  -145.546573    2      1      
iter:   3  14:19:25  -7.38  -4.69  -145.546549    2      1      
iter:   4  14:21:01  -6.91  -4.85  -145.546568    2      1      
iter:   5  14:22:36  -7.20  -5.12  -145.546576    2      1      
iter:   6  14:24:11  -7.95  -5.26  -145.546577    2      1      

Converged after 6 iterations.

Dipole moment: (1.014369, -7.475837, -0.530536) |e|*Ang

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

Kinetic:       -457.631771
Potential:     +336.779340
External:        +0.000000
XC:             -31.283592
Entropy (-ST):   -0.361007
Local:           +6.769950
--------------------------
Free energy:   -145.727080
Extrapolated:  -145.546577

Fermi level: -5.21279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73132    0.22099
  0   207     -5.63030    0.21886
  0   208     -5.52022    0.21241
  0   209     -5.34698    0.17618

  1   206     -5.53538    0.42747
  1   207     -5.31033    0.32275
  1   208     -5.15734    0.16214
  1   209     -4.98318    0.04064



Forces in eV/Ang:
  0 Cu    0.01456    0.00503    0.08114
  1 Cu   -0.00975   -0.03316   -0.16503
  2 Cu    0.00333   -0.00234    0.06211
  3 Cu    0.03950    0.13404    0.09320
  4 Cu   -0.05880    0.08763   -0.02048
  5 Cu    0.04933   -0.06937   -0.11916
  6 Cu    0.00619   -0.00935   -0.01143
  7 Cu   -0.01376    0.01211   -0.03420
  8 Cu    0.05826   -0.08558    0.00610
  9 Cu   -0.12958    0.09557   -0.07676
 10 Cu    0.01914    0.02644   -0.02118
 11 Cu   -0.05968    0.02415    0.09068
 12 Cu    0.07572   -0.00169    0.02842
 13 Cu   -0.00134    0.11415    0.00854
 14 Cu    0.00061   -0.01783   -0.00904
 15 Cu    0.85531   -0.38792   -0.63707
 16 Cu    0.03817    0.05757    0.03320
 17 Cu    0.03740   -0.01187    0.05648
 18 Cu   -0.00930   -0.01546    0.00402
 19 Cu   -0.01233   -0.48401    0.24285
 20 Cu    0.00464    0.00777    0.04871
 21 Cu    0.09971    0.05965   -0.07768
 22 Cu    0.00840    0.01420    0.00433
 23 Cu    0.02675   -0.03795    0.01280
 24 Cu   -0.08885   -0.00914    0.01668
 25 Cu    0.01819   -0.02483   -0.03883
 26 Cu    0.01165   -0.01748    0.00186
 27 Cu    0.01764   -0.00284   -0.00302
 28 Cu    0.02373   -0.00219    0.06848
 29 Cu   -0.04871   -0.00727   -0.01437
 30 Cu    0.00039   -0.01458    0.03448
 31 Cu   -0.03350    0.06577   -0.03346
 32 Cu   -0.05924   -0.05792    0.06246
 33 Cu    0.00026    0.07702   -0.11638
 34 Cu   -0.01453    0.03067   -0.03521
 35 Cu   -0.01485   -0.13311    0.05540
 36 N     0.05979    0.38441    0.05958
 37 O     0.20365    0.08298    0.07880
 38 C     0.29366    0.51465    0.23479
 39 N    -0.21128    0.05643   -0.20330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797468    2.746617   17.947312    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081211    1.521496   19.901053    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419524    2.093777   18.924205    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180446    0.431322   17.479687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:06  -6.17   +inf  -145.546528    2      1      
iter:   2  14:29:44  -7.36  -4.82  -145.546509    2      1      
iter:   3  14:31:21  -7.88  -4.97  -145.546505    2      1      

Converged after 3 iterations.

Dipole moment: (1.015394, -7.476288, -0.530231) |e|*Ang

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

Kinetic:       -457.688250
Potential:     +336.832667
External:        +0.000000
XC:             -31.277624
Entropy (-ST):   -0.361058
Local:           +6.767231
--------------------------
Free energy:   -145.727034
Extrapolated:  -145.546505

Fermi level: -5.21237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73115    0.22099
  0   207     -5.62998    0.21886
  0   208     -5.51960    0.21239
  0   209     -5.34643    0.17613

  1   206     -5.53490    0.42745
  1   207     -5.30988    0.32272
  1   208     -5.15702    0.16224
  1   209     -4.98278    0.04065



Forces in eV/Ang:
  0 Cu    0.01453    0.00501    0.08080
  1 Cu   -0.00899   -0.03337   -0.16509
  2 Cu    0.00331   -0.00012    0.06204
  3 Cu    0.03627    0.13205    0.09116
  4 Cu   -0.05920    0.08768   -0.02015
  5 Cu    0.04869   -0.06860   -0.11888
  6 Cu    0.00713   -0.00839   -0.01009
  7 Cu   -0.01473    0.01515   -0.03355
  8 Cu    0.05841   -0.08574    0.00629
  9 Cu   -0.12893    0.09543   -0.07659
 10 Cu    0.02270    0.02573   -0.02044
 11 Cu   -0.05681    0.02389    0.09190
 12 Cu    0.07616   -0.00188    0.02875
 13 Cu   -0.00106    0.11370    0.00901
 14 Cu    0.00181   -0.01885   -0.00749
 15 Cu    0.85653   -0.38872   -0.63630
 16 Cu    0.03815    0.05756    0.03323
 17 Cu    0.03755   -0.01211    0.05653
 18 Cu   -0.01114   -0.01508    0.00517
 19 Cu   -0.01148   -0.48227    0.24175
 20 Cu    0.00444    0.00809    0.04930
 21 Cu    0.09864    0.06000   -0.07760
 22 Cu    0.00721    0.01363    0.00556
 23 Cu    0.02477   -0.03683    0.01379
 24 Cu   -0.08926   -0.00890    0.01685
 25 Cu    0.01725   -0.02441   -0.03934
 26 Cu    0.01080   -0.01736    0.00231
 27 Cu    0.01325   -0.00312   -0.00236
 28 Cu    0.02418   -0.00246    0.06876
 29 Cu   -0.04834   -0.00752   -0.01432
 30 Cu    0.00130   -0.01604    0.03472
 31 Cu   -0.03387    0.06477   -0.03377
 32 Cu   -0.05921   -0.05787    0.06232
 33 Cu    0.00061    0.07674   -0.11684
 34 Cu   -0.01724    0.03050   -0.03518
 35 Cu   -0.01647   -0.13492    0.05562
 36 N     0.06769    0.38517    0.05536
 37 O     0.20146    0.07989    0.08234
 38 C     0.29693    0.51299    0.23552
 39 N    -0.20394    0.05284   -0.20803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797026    2.746696   17.946143    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080002    1.521462   19.900610    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419340    2.094132   18.923621    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180149    0.430821   17.479136    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:52  -4.56   +inf  -145.547504    3      1      
iter:   2  14:44:29  -5.70  -4.04  -145.547204    2      1      
iter:   3  14:46:06  -5.63  -4.13  -145.546643    2      1      
iter:   4  14:47:43  -5.32  -4.34  -145.546307    2      1      
iter:   5  14:49:21  -6.23  -4.74  -145.546309    2      1      
iter:   6  14:50:58  -6.95  -4.76  -145.546309    2      1      
iter:   7  14:52:34  -6.72  -4.82  -145.546296    2      1      
iter:   8  14:54:10  -7.03  -4.82  -145.546302    2      1      
iter:   9  14:55:46  -7.12  -5.04  -145.546318    2      1      
iter:  10  14:57:22  -7.41  -5.05  -145.546302    2      1      

Converged after 10 iterations.

Dipole moment: (1.019280, -7.484122, -0.530013) |e|*Ang

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

Kinetic:       -457.694280
Potential:     +336.837473
External:        +0.000000
XC:             -31.271420
Entropy (-ST):   -0.360913
Local:           +6.762381
--------------------------
Free energy:   -145.726758
Extrapolated:  -145.546302

Fermi level: -5.21210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73073    0.22099
  0   207     -5.62968    0.21886
  0   208     -5.51962    0.21241
  0   209     -5.34631    0.17619

  1   206     -5.53479    0.42748
  1   207     -5.30964    0.32275
  1   208     -5.15662    0.16212
  1   209     -4.98242    0.04062



Forces in eV/Ang:
  0 Cu    0.01463    0.00504    0.08134
  1 Cu   -0.00971   -0.03313   -0.16454
  2 Cu    0.00310   -0.00226    0.06165
  3 Cu    0.03039    0.13095    0.08770
  4 Cu   -0.05885    0.08770   -0.02023
  5 Cu    0.04943   -0.06937   -0.11878
  6 Cu    0.00621   -0.00953   -0.01138
  7 Cu   -0.01474    0.01234   -0.03334
  8 Cu    0.05823   -0.08567    0.00626
  9 Cu   -0.12958    0.09561   -0.07644
 10 Cu    0.01917    0.02626   -0.02181
 11 Cu   -0.05990    0.02362    0.09174
 12 Cu    0.07573   -0.00163    0.02867
 13 Cu   -0.00143    0.11421    0.00896
 14 Cu    0.00079   -0.01781   -0.00975
 15 Cu    0.86000   -0.38840   -0.63761
 16 Cu    0.03820    0.05761    0.03343
 17 Cu    0.03739   -0.01193    0.05699
 18 Cu   -0.00936   -0.01541    0.00354
 19 Cu   -0.01496   -0.48424    0.23972
 20 Cu    0.00471    0.00771    0.04887
 21 Cu    0.09971    0.05961   -0.07727
 22 Cu    0.00851    0.01426    0.00443
 23 Cu    0.02674   -0.03783    0.01336
 24 Cu   -0.08893   -0.00915    0.01682
 25 Cu    0.01822   -0.02486   -0.03864
 26 Cu    0.01173   -0.01755    0.00152
 27 Cu    0.01715   -0.00234   -0.00188
 28 Cu    0.02375   -0.00216    0.06875
 29 Cu   -0.04878   -0.00724   -0.01386
 30 Cu    0.00041   -0.01451    0.03395
 31 Cu   -0.02915    0.06450   -0.03699
 32 Cu   -0.05928   -0.05800    0.06267
 33 Cu    0.00028    0.07703   -0.11600
 34 Cu   -0.01464    0.03057   -0.03551
 35 Cu   -0.01470   -0.13202    0.05478
 36 N     0.08086    0.37523    0.08269
 37 O     0.21934    0.10887    0.03641
 38 C     0.28560    0.49740    0.26017
 39 N    -0.20368    0.06224   -0.19234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797398    2.746705   17.946810    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080540    1.521513   19.900769    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419412    2.093945   18.923903    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180328    0.431111   17.479446    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:15  -5.37   +inf  -145.546341    2      1      
iter:   2  15:05:49  -6.34  -4.34  -145.546374    2      1      
iter:   3  15:07:25  -6.83  -4.47  -145.546391    2      1      
iter:   4  15:09:02  -6.13  -4.62  -145.546424    2      1      
iter:   5  15:10:39  -6.87  -4.75  -145.546430    2      1      
iter:   6  15:12:15  -7.29  -4.84  -145.546419    2      1      
iter:   7  15:13:52  -7.40  -5.03  -145.546413    2      1      

Converged after 7 iterations.

Dipole moment: (1.016341, -7.479290, -0.530285) |e|*Ang

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

Kinetic:       -457.648248
Potential:     +336.789103
External:        +0.000000
XC:             -31.278778
Entropy (-ST):   -0.360969
Local:           +6.771995
--------------------------
Free energy:   -145.726897
Extrapolated:  -145.546413

Fermi level: -5.21253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73120    0.22099
  0   207     -5.63011    0.21886
  0   208     -5.52003    0.21241
  0   209     -5.34675    0.17619

  1   206     -5.53518    0.42748
  1   207     -5.31005    0.32273
  1   208     -5.15707    0.16213
  1   209     -4.98290    0.04064



Forces in eV/Ang:
  0 Cu    0.01453    0.00503    0.08090
  1 Cu   -0.00955   -0.03320   -0.16525
  2 Cu    0.00372   -0.00191    0.06280
  3 Cu    0.03509    0.13210    0.08847
  4 Cu   -0.05882    0.08765   -0.02057
  5 Cu    0.04919   -0.06921   -0.11927
  6 Cu    0.00625   -0.00906   -0.01097
  7 Cu   -0.01342    0.01273   -0.03556
  8 Cu    0.05833   -0.08559    0.00607
  9 Cu   -0.12942    0.09556   -0.07679
 10 Cu    0.01991    0.02640   -0.02048
 11 Cu   -0.05925    0.02419    0.08970
 12 Cu    0.07585   -0.00175    0.02835
 13 Cu   -0.00134    0.11409    0.00842
 14 Cu    0.00077   -0.01792   -0.00797
 15 Cu    0.85701   -0.38845   -0.63978
 16 Cu    0.03820    0.05760    0.03304
 17 Cu    0.03746   -0.01196    0.05628
 18 Cu   -0.00942   -0.01562    0.00484
 19 Cu   -0.01347   -0.48373    0.23967
 20 Cu    0.00455    0.00783    0.04868
 21 Cu    0.09945    0.05970   -0.07788
 22 Cu    0.00800    0.01423    0.00479
 23 Cu    0.02639   -0.03787    0.01168
 24 Cu   -0.08894   -0.00910    0.01666
 25 Cu    0.01801   -0.02470   -0.03905
 26 Cu    0.01123   -0.01734    0.00222
 27 Cu    0.01686   -0.00319   -0.00460
 28 Cu    0.02374   -0.00224    0.06843
 29 Cu   -0.04866   -0.00733   -0.01458
 30 Cu    0.00042   -0.01501    0.03502
 31 Cu   -0.03240    0.06547   -0.03570
 32 Cu   -0.05924   -0.05795    0.06233
 33 Cu    0.00035    0.07694   -0.11666
 34 Cu   -0.01494    0.03047   -0.03479
 35 Cu   -0.01471   -0.13264    0.05449
 36 N     0.07918    0.38122    0.07889
 37 O     0.22819    0.09922    0.05409
 38 C     0.29624    0.50362    0.25317
 39 N    -0.20392    0.06408   -0.19618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.805772    2.747783   17.959870    ( 0.0000,  0.0000,  0.0000)
  37 O      2.088656    1.522913   19.902503    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419703    2.090496   18.928540    ( 0.0000,  0.0000,  0.0000)
  39 N      1.184209    0.436846   17.485091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:21:04  -2.94   +inf  -145.551188    3      1      
iter:   2  15:22:42  -3.86  -3.30  -145.549919    3      1      
iter:   3  15:24:18  -4.36  -3.33  -145.546176    3      1      
iter:   4  15:25:56  -4.18  -3.51  -145.543840    3      1      
iter:   5  15:27:32  -4.94  -3.62  -145.543821    2      1      
iter:   6  15:29:09  -5.75  -3.63  -145.543682    2      1      
iter:   7  15:30:46  -4.57  -3.65  -145.542750    3      1      
iter:   8  15:32:22  -5.11  -3.95  -145.542769    2      1      
iter:   9  15:33:58  -5.38  -4.00  -145.542619    2      1      
iter:  10  15:35:35  -5.77  -4.15  -145.542604    2      1      
iter:  11  15:37:12  -5.52  -4.22  -145.542730    2      1      
iter:  12  15:38:49  -5.75  -4.30  -145.542859    2      1      
iter:  13  15:40:25  -6.07  -4.31  -145.542656    2      1      
iter:  14  15:42:02  -6.31  -4.55  -145.542619    2      1      
iter:  15  15:43:35  -7.45  -4.52  -145.542622    2      1      

Converged after 15 iterations.

Dipole moment: (0.963449, -7.390856, -0.532045) |e|*Ang

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

Kinetic:       -456.840343
Potential:     +336.116830
External:        +0.000000
XC:             -31.425912
Entropy (-ST):   -0.361961
Local:           +6.787784
--------------------------
Free energy:   -145.723603
Extrapolated:  -145.542622

Fermi level: -5.21482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73247    0.22097
  0   207     -5.63155    0.21883
  0   208     -5.52169    0.21235
  0   209     -5.34839    0.17595

  1   206     -5.53656    0.42733
  1   207     -5.31236    0.32275
  1   208     -5.15963    0.16241
  1   209     -4.98585    0.04088



Forces in eV/Ang:
  0 Cu    0.01466    0.00519    0.07919
  1 Cu   -0.00906   -0.03298   -0.16663
  2 Cu    0.00438   -0.00324    0.06059
  3 Cu    0.12470    0.16259    0.15927
  4 Cu   -0.05896    0.08740   -0.02280
  5 Cu    0.04936   -0.06887   -0.12089
  6 Cu    0.00571   -0.00839   -0.01200
  7 Cu   -0.01240    0.01108   -0.03066
  8 Cu    0.05847   -0.08542    0.00394
  9 Cu   -0.12941    0.09531   -0.07850
 10 Cu    0.01931    0.02710   -0.01909
 11 Cu   -0.05944    0.02693    0.09214
 12 Cu    0.07568   -0.00178    0.02650
 13 Cu   -0.00157    0.11424    0.00679
 14 Cu    0.00026   -0.01729   -0.00561
 15 Cu    0.82566   -0.38009   -0.61771
 16 Cu    0.03801    0.05715    0.03132
 17 Cu    0.03735   -0.01212    0.05454
 18 Cu   -0.00833   -0.01596    0.00454
 19 Cu    0.01645   -0.47971    0.27855
 20 Cu    0.00465    0.00824    0.04639
 21 Cu    0.09947    0.05938   -0.07943
 22 Cu    0.00703    0.01422    0.00239
 23 Cu    0.02841   -0.03925    0.01814
 24 Cu   -0.08894   -0.00924    0.01422
 25 Cu    0.01781   -0.02474   -0.04059
 26 Cu    0.01072   -0.01688    0.00200
 27 Cu    0.01786   -0.00196    0.00018
 28 Cu    0.02404   -0.00243    0.06550
 29 Cu   -0.04872   -0.00713   -0.01606
 30 Cu    0.00013   -0.01519    0.03709
 31 Cu   -0.06838    0.07382    0.00403
 32 Cu   -0.05946   -0.05754    0.05982
 33 Cu    0.00041    0.07644   -0.11792
 34 Cu   -0.01275    0.03073   -0.03580
 35 Cu   -0.01624   -0.14949    0.06940
 36 N    -0.09979    0.39033   -0.12004
 37 O    -0.03535   -0.24147    0.57934
 38 C     0.47424    0.75779   -0.13228
 39 N    -0.31890   -0.05267   -0.31978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797825    2.746729   17.947325    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081242    1.521373   19.901273    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419704    2.093772   18.923953    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180460    0.431216   17.480016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:55:01  -2.98   +inf  -145.557110    3      1      
iter:   2  15:56:38  -3.89  -3.23  -145.555493    3      1      
iter:   3  15:58:15  -4.48  -3.28  -145.552880    3      1      
iter:   4  15:59:52  -4.18  -3.39  -145.547945    3      1      
iter:   5  16:01:29  -4.70  -3.57  -145.547506    3      1      
iter:   6  16:03:05  -5.23  -3.59  -145.547150    3      1      
iter:   7  16:04:42  -4.81  -3.85  -145.546591    3      1      
iter:   8  16:06:18  -5.14  -3.95  -145.546667    2      1      
iter:   9  16:07:55  -5.82  -4.09  -145.546653    2      1      
iter:  10  16:09:32  -5.78  -4.10  -145.546485    2      1      
iter:  11  16:11:09  -5.67  -4.27  -145.546533    2      1      
iter:  12  16:12:45  -6.36  -4.22  -145.546523    2      1      
iter:  13  16:14:19  -6.70  -4.25  -145.546492    2      1      
iter:  14  16:15:55  -6.31  -4.33  -145.546488    2      1      
iter:  15  16:17:32  -6.49  -4.58  -145.546491    2      1      
iter:  16  16:19:09  -6.55  -4.60  -145.546521    2      1      
iter:  17  16:20:45  -7.08  -4.63  -145.546527    2      1      
iter:  18  16:22:18  -7.76  -4.80  -145.546518    2      1      

Converged after 18 iterations.

Dipole moment: (1.015200, -7.477304, -0.532376) |e|*Ang

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

Kinetic:       -457.760432
Potential:     +336.901752
External:        +0.000000
XC:             -31.263304
Entropy (-ST):   -0.360985
Local:           +6.755958
--------------------------
Free energy:   -145.727011
Extrapolated:  -145.546518

Fermi level: -5.21495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73353    0.22099
  0   207     -5.63243    0.21886
  0   208     -5.52233    0.21240
  0   209     -5.34914    0.17618

  1   206     -5.53757    0.42747
  1   207     -5.31246    0.32273
  1   208     -5.15949    0.16214
  1   209     -4.98535    0.04065



Forces in eV/Ang:
  0 Cu    0.01451    0.00502    0.08204
  1 Cu   -0.00979   -0.03328   -0.16469
  2 Cu    0.00341   -0.00253    0.06347
  3 Cu    0.03592    0.13394    0.08876
  4 Cu   -0.05877    0.08769   -0.01950
  5 Cu    0.04907   -0.06935   -0.11879
  6 Cu    0.00633   -0.00908   -0.01035
  7 Cu   -0.01261    0.01238   -0.03603
  8 Cu    0.05835   -0.08559    0.00701
  9 Cu   -0.12946    0.09553   -0.07638
 10 Cu    0.01958    0.02647   -0.02011
 11 Cu   -0.05993    0.02282    0.08926
 12 Cu    0.07577   -0.00177    0.02932
 13 Cu   -0.00121    0.11401    0.00884
 14 Cu    0.00038   -0.01819   -0.00786
 15 Cu    0.85532   -0.38676   -0.63722
 16 Cu    0.03817    0.05760    0.03396
 17 Cu    0.03751   -0.01189    0.05662
 18 Cu   -0.00936   -0.01571    0.00580
 19 Cu   -0.01862   -0.48638    0.23505
 20 Cu    0.00445    0.00772    0.04954
 21 Cu    0.09958    0.05987   -0.07734
 22 Cu    0.00793    0.01432    0.00572
 23 Cu    0.02667   -0.03793    0.01054
 24 Cu   -0.08885   -0.00908    0.01774
 25 Cu    0.01811   -0.02479   -0.03855
 26 Cu    0.01168   -0.01780    0.00237
 27 Cu    0.01809   -0.00401   -0.00485
 28 Cu    0.02371   -0.00218    0.06948
 29 Cu   -0.04853   -0.00733   -0.01410
 30 Cu    0.00024   -0.01446    0.03509
 31 Cu   -0.02840    0.06618   -0.03595
 32 Cu   -0.05915   -0.05797    0.06331
 33 Cu    0.00028    0.07712   -0.11619
 34 Cu   -0.01443    0.03082   -0.03378
 35 Cu   -0.01371   -0.12920    0.05346
 36 N     0.09100    0.39545    0.06475
 37 O     0.23220    0.11056    0.03440
 38 C     0.30311    0.49251    0.29472
 39 N    -0.20254    0.06773   -0.19876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798170    2.746830   17.947729    ( 0.0000,  0.0000,  0.0000)
  37 O      2.081202    1.521469   19.901077    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419837    2.093620   18.924301    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180553    0.431451   17.480158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:20  -5.49   +inf  -145.546546    2      1      
iter:   2  16:41:57  -6.51  -4.41  -145.546518    2      1      
iter:   3  16:43:32  -6.90  -4.48  -145.546511    2      1      
iter:   4  16:45:07  -6.31  -4.60  -145.546568    2      1      
iter:   5  16:46:43  -7.20  -4.84  -145.546569    1      1      
iter:   6  16:48:18  -7.35  -4.93  -145.546569    2      1      
iter:   7  16:49:54  -7.55  -5.18  -145.546578    2      1      

Converged after 7 iterations.

Dipole moment: (1.013426, -7.474017, -0.530940) |e|*Ang

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

Kinetic:       -457.738299
Potential:     +336.870274
External:        +0.000000
XC:             -31.270621
Entropy (-ST):   -0.361029
Local:           +6.772582
--------------------------
Free energy:   -145.727092
Extrapolated:  -145.546578

Fermi level: -5.21327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73186    0.22099
  0   207     -5.63077    0.21886
  0   208     -5.52065    0.21240
  0   209     -5.34740    0.17615

  1   206     -5.53586    0.42746
  1   207     -5.31081    0.32275
  1   208     -5.15783    0.16215
  1   209     -4.98370    0.04065



Forces in eV/Ang:
  0 Cu    0.01453    0.00504    0.08080
  1 Cu   -0.00966   -0.03321   -0.16505
  2 Cu    0.00337   -0.00219    0.06243
  3 Cu    0.04328    0.13510    0.09556
  4 Cu   -0.05886    0.08760   -0.02075
  5 Cu    0.04920   -0.06926   -0.11904
  6 Cu    0.00634   -0.00919   -0.01113
  7 Cu   -0.01355    0.01223   -0.03450
  8 Cu    0.05831   -0.08558    0.00584
  9 Cu   -0.12948    0.09553   -0.07668
 10 Cu    0.01950    0.02647   -0.02053
 11 Cu   -0.05927    0.02464    0.09058
 12 Cu    0.07577   -0.00175    0.02813
 13 Cu   -0.00128    0.11406    0.00852
 14 Cu    0.00059   -0.01803   -0.00838
 15 Cu    0.85216   -0.38721   -0.63614
 16 Cu    0.03815    0.05754    0.03288
 17 Cu    0.03740   -0.01190    0.05641
 18 Cu   -0.00964   -0.01530    0.00439
 19 Cu   -0.01118   -0.48390    0.24330
 20 Cu    0.00457    0.00784    0.04843
 21 Cu    0.09955    0.05970   -0.07766
 22 Cu    0.00829    0.01402    0.00453
 23 Cu    0.02658   -0.03784    0.01269
 24 Cu   -0.08886   -0.00909    0.01641
 25 Cu    0.01808   -0.02476   -0.03883
 26 Cu    0.01171   -0.01752    0.00207
 27 Cu    0.01730   -0.00290   -0.00345
 28 Cu    0.02381   -0.00223    0.06814
 29 Cu   -0.04860   -0.00731   -0.01443
 30 Cu    0.00056   -0.01463    0.03471
 31 Cu   -0.03416    0.06584   -0.03337
 32 Cu   -0.05922   -0.05788    0.06211
 33 Cu    0.00032    0.07700   -0.11641
 34 Cu   -0.01480    0.03068   -0.03505
 35 Cu   -0.01492   -0.13390    0.05587
 36 N     0.05552    0.37712    0.05140
 37 O     0.20864    0.08674    0.06753
 38 C     0.29846    0.51226    0.24386
 39 N    -0.21250    0.05277   -0.21486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798044    2.746860   17.947346    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080818    1.521598   19.900675    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419966    2.093751   18.924413    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180428    0.431403   17.480090    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:56:46  -5.62   +inf  -145.546623    2      1      
iter:   2  16:58:24  -6.50  -4.65  -145.546609    2      1      
iter:   3  16:59:59  -6.70  -4.74  -145.546603    2      1      
iter:   4  17:01:35  -6.57  -4.95  -145.546640    2      1      
iter:   5  17:03:12  -7.43  -5.01  -145.546640    2      1      

Converged after 5 iterations.

Dipole moment: (1.014339, -7.475032, -0.529710) |e|*Ang

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

Kinetic:       -457.638989
Potential:     +336.784883
External:        +0.000000
XC:             -31.282532
Entropy (-ST):   -0.360997
Local:           +6.770496
--------------------------
Free energy:   -145.727139
Extrapolated:  -145.546640

Fermi level: -5.21196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73053    0.22099
  0   207     -5.62938    0.21885
  0   208     -5.51947    0.21241
  0   209     -5.34615    0.17618

  1   206     -5.53458    0.42747
  1   207     -5.30947    0.32272
  1   208     -5.15646    0.16209
  1   209     -4.98241    0.04066



Forces in eV/Ang:
  0 Cu    0.01457    0.00509    0.08118
  1 Cu   -0.00978   -0.03327   -0.16559
  2 Cu    0.00374   -0.00285    0.06193
  3 Cu    0.04403    0.13555    0.09562
  4 Cu   -0.05877    0.08763   -0.02049
  5 Cu    0.04917   -0.06942   -0.11976
  6 Cu    0.00631   -0.00917   -0.01191
  7 Cu   -0.01290    0.01156   -0.03496
  8 Cu    0.05836   -0.08558    0.00602
  9 Cu   -0.12960    0.09560   -0.07729
 10 Cu    0.01922    0.02705   -0.02108
 11 Cu   -0.05994    0.02535    0.09024
 12 Cu    0.07569   -0.00174    0.02841
 13 Cu   -0.00136    0.11406    0.00783
 14 Cu    0.00009   -0.01844   -0.00924
 15 Cu    0.84985   -0.38599   -0.63467
 16 Cu    0.03811    0.05748    0.03320
 17 Cu    0.03739   -0.01200    0.05579
 18 Cu   -0.00945   -0.01571    0.00360
 19 Cu   -0.01039   -0.48495    0.24378
 20 Cu    0.00450    0.00778    0.04862
 21 Cu    0.09961    0.05979   -0.07833
 22 Cu    0.00780    0.01451    0.00398
 23 Cu    0.02677   -0.03773    0.01209
 24 Cu   -0.08883   -0.00912    0.01665
 25 Cu    0.01826   -0.02480   -0.03937
 26 Cu    0.01169   -0.01775    0.00125
 27 Cu    0.01767   -0.00304   -0.00373
 28 Cu    0.02377   -0.00220    0.06843
 29 Cu   -0.04849   -0.00725   -0.01512
 30 Cu    0.00042   -0.01429    0.03376
 31 Cu   -0.03506    0.06584   -0.03416
 32 Cu   -0.05920   -0.05788    0.06240
 33 Cu    0.00039    0.07720   -0.11705
 34 Cu   -0.01404    0.03090   -0.03557
 35 Cu   -0.01478   -0.13490    0.05584
 36 N     0.05308    0.37219    0.05790
 37 O     0.19784    0.07902    0.08540
 38 C     0.30369    0.53240    0.21293
 39 N    -0.21418    0.04965   -0.21301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797916    2.746791   17.946997    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080670    1.521576   19.900697    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419937    2.093904   18.924150    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180357    0.431232   17.479989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:10:25  -5.42   +inf  -145.546712    2      1      
iter:   2  17:12:02  -6.63  -4.05  -145.546599    2      1      
iter:   3  17:13:40  -5.97  -4.21  -145.546554    2      1      
iter:   4  17:15:17  -6.86  -4.64  -145.546590    2      1      
iter:   5  17:16:54  -6.66  -4.79  -145.546607    2      1      
iter:   6  17:18:31  -7.24  -5.12  -145.546599    2      1      
iter:   7  17:20:03  -7.67  -5.19  -145.546587    2      1      

Converged after 7 iterations.

Dipole moment: (1.015885, -7.478167, -0.529554) |e|*Ang

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

Kinetic:       -457.697246
Potential:     +336.839936
External:        +0.000000
XC:             -31.272263
Entropy (-ST):   -0.361007
Local:           +6.763489
--------------------------
Free energy:   -145.727091
Extrapolated:  -145.546587

Fermi level: -5.21182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73051    0.22099
  0   207     -5.62936    0.21886
  0   208     -5.51919    0.21240
  0   209     -5.34591    0.17614

  1   206     -5.53442    0.42747
  1   207     -5.30936    0.32276
  1   208     -5.15637    0.16214
  1   209     -4.98224    0.04065



Forces in eV/Ang:
  0 Cu    0.01456    0.00503    0.08063
  1 Cu   -0.00959   -0.03319   -0.16511
  2 Cu    0.00321   -0.00190    0.06225
  3 Cu    0.03885    0.13360    0.09431
  4 Cu   -0.05890    0.08765   -0.02087
  5 Cu    0.04923   -0.06921   -0.11917
  6 Cu    0.00636   -0.00928   -0.01095
  7 Cu   -0.01397    0.01279   -0.03247
  8 Cu    0.05829   -0.08563    0.00567
  9 Cu   -0.12943    0.09553   -0.07684
 10 Cu    0.01982    0.02623   -0.02083
 11 Cu   -0.05879    0.02427    0.09238
 12 Cu    0.07581   -0.00171    0.02804
 13 Cu   -0.00126    0.11409    0.00852
 14 Cu    0.00087   -0.01801   -0.00872
 15 Cu    0.85359   -0.38754   -0.63377
 16 Cu    0.03818    0.05758    0.03279
 17 Cu    0.03742   -0.01192    0.05648
 18 Cu   -0.00969   -0.01538    0.00445
 19 Cu   -0.01315   -0.48405    0.24312
 20 Cu    0.00463    0.00782    0.04833
 21 Cu    0.09952    0.05971   -0.07772
 22 Cu    0.00825    0.01412    0.00481
 23 Cu    0.02631   -0.03776    0.01466
 24 Cu   -0.08895   -0.00910    0.01621
 25 Cu    0.01798   -0.02474   -0.03907
 26 Cu    0.01153   -0.01748    0.00211
 27 Cu    0.01669   -0.00282   -0.00113
 28 Cu    0.02382   -0.00224    0.06811
 29 Cu   -0.04862   -0.00733   -0.01440
 30 Cu    0.00059   -0.01484    0.03450
 31 Cu   -0.03088    0.06424   -0.03460
 32 Cu   -0.05926   -0.05793    0.06198
 33 Cu    0.00031    0.07696   -0.11655
 34 Cu   -0.01509    0.03061   -0.03510
 35 Cu   -0.01538   -0.13211    0.05567
 36 N     0.05439    0.36494    0.07676
 37 O     0.20823    0.07844    0.08995
 38 C     0.29955    0.52468    0.21592
 39 N    -0.20619    0.05294   -0.20675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.795370    2.744916   17.941382    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079017    1.520397   19.902974    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418738    2.096454   18.919033    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179638    0.428079   17.477489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:24:01  -3.40   +inf  -145.551088    3      1      
iter:   2  17:25:39  -4.35  -3.31  -145.549510    3      1      
iter:   3  17:27:16  -4.83  -3.41  -145.547314    3      1      
iter:   4  17:28:53  -4.24  -3.52  -145.543045    3      1      
iter:   5  17:30:30  -4.89  -3.66  -145.542878    2      1      
iter:   6  17:32:06  -5.51  -3.68  -145.542769    3      1      
iter:   7  17:33:43  -5.00  -3.92  -145.542397    3      1      
iter:   8  17:35:19  -5.26  -3.99  -145.542432    2      1      
iter:   9  17:36:56  -5.53  -4.14  -145.542444    2      1      
iter:  10  17:38:33  -6.07  -4.21  -145.542326    2      1      
iter:  11  17:40:06  -5.47  -4.25  -145.542226    2      1      
iter:  12  17:41:43  -6.04  -4.24  -145.542240    2      1      
iter:  13  17:43:21  -6.36  -4.55  -145.542232    2      1      
iter:  14  17:44:57  -6.94  -4.54  -145.542228    2      1      
iter:  15  17:46:32  -6.40  -4.59  -145.542254    2      1      
iter:  16  17:48:07  -6.75  -4.69  -145.542264    2      1      
iter:  17  17:49:41  -6.83  -4.69  -145.542271    2      1      
iter:  18  17:51:16  -6.95  -4.76  -145.542275    2      1      
iter:  19  17:52:49  -7.56  -4.88  -145.542264    2      1      

Converged after 19 iterations.

Dipole moment: (1.044755, -7.522470, -0.541246) |e|*Ang

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

Kinetic:       -458.085199
Potential:     +337.154644
External:        +0.000000
XC:             -31.185147
Entropy (-ST):   -0.360409
Local:           +6.753642
--------------------------
Free energy:   -145.722469
Extrapolated:  -145.542264

Fermi level: -5.22478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.74406    0.22099
  0   207     -5.64313    0.21889
  0   208     -5.53280    0.21246
  0   209     -5.36037    0.17669

  1   206     -5.54835    0.42762
  1   207     -5.32214    0.32260
  1   208     -5.16911    0.16192
  1   209     -4.99477    0.04050



Forces in eV/Ang:
  0 Cu    0.01454    0.00502    0.08041
  1 Cu   -0.00956   -0.03330   -0.16563
  2 Cu    0.00384   -0.00256    0.06260
  3 Cu    0.00858    0.12397    0.07072
  4 Cu   -0.05888    0.08783   -0.02123
  5 Cu    0.04935   -0.06935   -0.11971
  6 Cu    0.00632   -0.00922   -0.01123
  7 Cu   -0.01423    0.01251   -0.03402
  8 Cu    0.05834   -0.08579    0.00540
  9 Cu   -0.12957    0.09581   -0.07714
 10 Cu    0.01975    0.02676   -0.02122
 11 Cu   -0.05939    0.02498    0.09157
 12 Cu    0.07590   -0.00176    0.02788
 13 Cu   -0.00148    0.11421    0.00802
 14 Cu    0.00056   -0.01888   -0.00919
 15 Cu    0.87514   -0.39365   -0.64997
 16 Cu    0.03819    0.05773    0.03268
 17 Cu    0.03736   -0.01215    0.05627
 18 Cu   -0.00971   -0.01568    0.00384
 19 Cu   -0.02734   -0.48768    0.22356
 20 Cu    0.00456    0.00772    0.04804
 21 Cu    0.09951    0.05973   -0.07825
 22 Cu    0.00778    0.01471    0.00517
 23 Cu    0.02641   -0.03746    0.01292
 24 Cu   -0.08903   -0.00910    0.01596
 25 Cu    0.01817   -0.02470   -0.03946
 26 Cu    0.01117   -0.01766    0.00229
 27 Cu    0.01673   -0.00291   -0.00293
 28 Cu    0.02379   -0.00212    0.06814
 29 Cu   -0.04858   -0.00735   -0.01495
 30 Cu    0.00059   -0.01455    0.03318
 31 Cu   -0.01444    0.06105   -0.06050
 32 Cu   -0.05924   -0.05808    0.06192
 33 Cu    0.00051    0.07729   -0.11711
 34 Cu   -0.01460    0.03062   -0.03511
 35 Cu   -0.01450   -0.12759    0.04820
 36 N     0.16122    0.49060    0.01329
 37 O     0.39832    0.40850   -0.46894
 38 C     0.08230    0.12332    0.87116
 39 N    -0.18436    0.11743   -0.15204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797748    2.746616   17.946766    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080373    1.521621   19.900655    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419645    2.094110   18.923838    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180356    0.431104   17.479639    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:56:44  -3.45   +inf  -145.555507    3      1      
iter:   2  17:58:21  -4.40  -3.29  -145.552635    2      1      
iter:   3  17:59:59  -4.93  -3.44  -145.550518    3      1      
iter:   4  18:01:35  -4.18  -3.54  -145.547399    3      1      
iter:   5  18:03:12  -4.92  -3.71  -145.547329    2      1      
iter:   6  18:04:49  -5.61  -3.72  -145.546986    3      1      
iter:   7  18:06:25  -4.92  -3.89  -145.546645    3      1      
iter:   8  18:08:00  -5.40  -3.99  -145.546531    2      1      
iter:   9  18:09:33  -5.61  -4.12  -145.546499    2      1      
iter:  10  18:11:09  -5.91  -4.24  -145.546514    2      1      
iter:  11  18:12:45  -5.41  -4.24  -145.546695    2      1      
iter:  12  18:14:21  -6.05  -4.27  -145.546619    2      1      
iter:  13  18:15:57  -6.38  -4.46  -145.546549    2      1      
iter:  14  18:17:34  -6.62  -4.54  -145.546519    2      1      
iter:  15  18:19:08  -7.08  -4.58  -145.546494    2      1      
iter:  16  18:20:42  -7.74  -4.65  -145.546489    2      1      

Converged after 16 iterations.

Dipole moment: (1.016239, -7.478938, -0.531217) |e|*Ang

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

Kinetic:       -457.473833
Potential:     +336.616504
External:        +0.000000
XC:             -31.299185
Entropy (-ST):   -0.360935
Local:           +6.790492
--------------------------
Free energy:   -145.726957
Extrapolated:  -145.546489

Fermi level: -5.21321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73183    0.22099
  0   207     -5.63059    0.21885
  0   208     -5.52100    0.21244
  0   209     -5.34755    0.17623

  1   206     -5.53598    0.42750
  1   207     -5.31072    0.32273
  1   208     -5.15764    0.16202
  1   209     -4.98357    0.04063



Forces in eV/Ang:
  0 Cu    0.01464    0.00509    0.08036
  1 Cu   -0.00937   -0.03329   -0.16552
  2 Cu    0.00501   -0.00289    0.06128
  3 Cu    0.04083    0.13342    0.09352
  4 Cu   -0.05890    0.08767   -0.02138
  5 Cu    0.04942   -0.06929   -0.11996
  6 Cu    0.00595   -0.00889   -0.01273
  7 Cu   -0.01410    0.01200   -0.03289
  8 Cu    0.05849   -0.08558    0.00532
  9 Cu   -0.12968    0.09574   -0.07732
 10 Cu    0.01927    0.02749   -0.02138
 11 Cu   -0.06042    0.02542    0.09196
 12 Cu    0.07578   -0.00191    0.02784
 13 Cu   -0.00185    0.11417    0.00777
 14 Cu    0.00015   -0.01775   -0.00821
 15 Cu    0.85371   -0.38536   -0.63479
 16 Cu    0.03804    0.05746    0.03247
 17 Cu    0.03734   -0.01226    0.05594
 18 Cu   -0.00834   -0.01646    0.00317
 19 Cu   -0.00969   -0.48548    0.24638
 20 Cu    0.00444    0.00796    0.04769
 21 Cu    0.09948    0.05951   -0.07865
 22 Cu    0.00720    0.01501    0.00262
 23 Cu    0.02717   -0.03808    0.01487
 24 Cu   -0.08900   -0.00916    0.01571
 25 Cu    0.01836   -0.02479   -0.03966
 26 Cu    0.01066   -0.01737    0.00081
 27 Cu    0.01647   -0.00198   -0.00117
 28 Cu    0.02397   -0.00224    0.06739
 29 Cu   -0.04871   -0.00713   -0.01512
 30 Cu   -0.00029   -0.01470    0.03458
 31 Cu   -0.03404    0.06253   -0.03226
 32 Cu   -0.05927   -0.05781    0.06140
 33 Cu    0.00065    0.07712   -0.11706
 34 Cu   -0.01351    0.03002   -0.03619
 35 Cu   -0.01502   -0.13346    0.05734
 36 N     0.06602    0.37495    0.07487
 37 O     0.22854    0.11127    0.02729
 38 C     0.28225    0.48416    0.27346
 39 N    -0.20553    0.06191   -0.21251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797661    2.746456   17.946832    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080510    1.521767   19.900480    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419600    2.094067   18.923908    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180486    0.431087   17.479531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:45  -4.68   +inf  -145.547051    2      1      
iter:   2  18:29:22  -5.97  -4.00  -145.546819    2      1      
iter:   3  18:30:59  -6.13  -4.12  -145.546586    2      1      
iter:   4  18:32:36  -5.79  -4.30  -145.546451    2      1      
iter:   5  18:34:13  -5.40  -4.48  -145.546426    2      1      
iter:   6  18:35:50  -6.46  -4.90  -145.546411    2      1      
iter:   7  18:37:23  -7.19  -5.12  -145.546408    2      1      
iter:   8  18:38:53  -7.46  -5.19  -145.546393    2      1      

Converged after 8 iterations.

Dipole moment: (1.016947, -7.479860, -0.530293) |e|*Ang

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

Kinetic:       -457.616126
Potential:     +336.764759
External:        +0.000000
XC:             -31.287999
Entropy (-ST):   -0.360984
Local:           +6.773465
--------------------------
Free energy:   -145.726885
Extrapolated:  -145.546393

Fermi level: -5.21246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73114    0.22099
  0   207     -5.63002    0.21886
  0   208     -5.51987    0.21240
  0   209     -5.34661    0.17616

  1   206     -5.53509    0.42747
  1   207     -5.30998    0.32274
  1   208     -5.15699    0.16213
  1   209     -4.98285    0.04064



Forces in eV/Ang:
  0 Cu    0.01448    0.00502    0.08097
  1 Cu   -0.00970   -0.03322   -0.16536
  2 Cu    0.00279   -0.00160    0.06287
  3 Cu    0.03681    0.13301    0.09133
  4 Cu   -0.05888    0.08768   -0.02040
  5 Cu    0.04906   -0.06916   -0.11932
  6 Cu    0.00648   -0.00924   -0.01036
  7 Cu   -0.01399    0.01300   -0.03428
  8 Cu    0.05831   -0.08567    0.00612
  9 Cu   -0.12934    0.09542   -0.07693
 10 Cu    0.02006    0.02598   -0.02048
 11 Cu   -0.05854    0.02409    0.09109
 12 Cu    0.07588   -0.00174    0.02840
 13 Cu   -0.00109    0.11402    0.00834
 14 Cu    0.00103   -0.01820   -0.00859
 15 Cu    0.85777   -0.38967   -0.63870
 16 Cu    0.03818    0.05766    0.03312
 17 Cu    0.03744   -0.01180    0.05616
 18 Cu   -0.01014   -0.01508    0.00491
 19 Cu   -0.01333   -0.48366    0.24090
 20 Cu    0.00460    0.00779    0.04882
 21 Cu    0.09946    0.05976   -0.07787
 22 Cu    0.00837    0.01386    0.00537
 23 Cu    0.02602   -0.03756    0.01281
 24 Cu   -0.08892   -0.00909    0.01673
 25 Cu    0.01792   -0.02468   -0.03913
 26 Cu    0.01174   -0.01750    0.00268
 27 Cu    0.01702   -0.00327   -0.00315
 28 Cu    0.02381   -0.00223    0.06858
 29 Cu   -0.04852   -0.00737   -0.01461
 30 Cu    0.00088   -0.01483    0.03489
 31 Cu   -0.03113    0.06520   -0.03541
 32 Cu   -0.05926   -0.05794    0.06244
 33 Cu    0.00027    0.07695   -0.11674
 34 Cu   -0.01542    0.03077   -0.03451
 35 Cu   -0.01531   -0.13269    0.05490
 36 N     0.07150    0.39081    0.06112
 37 O     0.21423    0.08761    0.07380
 38 C     0.29383    0.50727    0.24328
 39 N    -0.20860    0.05623   -0.20168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797645    2.746484   17.946806    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080507    1.521758   19.900472    ( 0.0000,  0.0000,  0.0000)
  38 C      2.419502    2.094038   18.923864    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180525    0.431085   17.479449    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:42:27  -6.35   +inf  -145.546392    2      1      
iter:   2  18:43:53  -7.46  -4.65  -145.546410    2      1      
iter:   3  18:45:20  -8.11  -4.86  -145.546409    2      1      

Converged after 3 iterations.

Dipole moment: (1.016862, -7.479616, -0.529333) |e|*Ang

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

Kinetic:       -457.623657
Potential:     +336.776752
External:        +0.000000
XC:             -31.286903
Entropy (-ST):   -0.360891
Local:           +6.767844
--------------------------
Free energy:   -145.726854
Extrapolated:  -145.546409

Fermi level: -5.21128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72988    0.22099
  0   207     -5.62876    0.21886
  0   208     -5.51895    0.21243
  0   209     -5.34565    0.17625

  1   206     -5.53396    0.42748
  1   207     -5.30886    0.32279
  1   208     -5.15570    0.16202
  1   209     -4.98164    0.04063



Forces in eV/Ang:
  0 Cu    0.01490    0.00509    0.08223
  1 Cu   -0.00936   -0.03318   -0.16408
  2 Cu    0.00571   -0.00368    0.06031
  3 Cu    0.04012    0.13407    0.09140
  4 Cu   -0.05875    0.08765   -0.01970
  5 Cu    0.04994   -0.06988   -0.11851
  6 Cu    0.00571   -0.00915   -0.01415
  7 Cu   -0.01291    0.01081   -0.03597
  8 Cu    0.05826   -0.08546    0.00705
  9 Cu   -0.13012    0.09631   -0.07602
 10 Cu    0.01861    0.02811   -0.02299
 11 Cu   -0.06146    0.02556    0.08884
 12 Cu    0.07552   -0.00163    0.02959
 13 Cu   -0.00231    0.11446    0.00943
 14 Cu   -0.00034   -0.01794   -0.01013
 15 Cu    0.85598   -0.38660   -0.64014
 16 Cu    0.03827    0.05732    0.03431
 17 Cu    0.03738   -0.01254    0.05761
 18 Cu   -0.00758   -0.01691    0.00196
 19 Cu   -0.01188   -0.48635    0.24037
 20 Cu    0.00448    0.00782    0.04951
 21 Cu    0.09998    0.05957   -0.07709
 22 Cu    0.00735    0.01579    0.00164
 23 Cu    0.02773   -0.03813    0.01103
 24 Cu   -0.08898   -0.00908    0.01754
 25 Cu    0.01876   -0.02508   -0.03816
 26 Cu    0.01021   -0.01745   -0.00013
 27 Cu    0.01767   -0.00246   -0.00468
 28 Cu    0.02360   -0.00216    0.06942
 29 Cu   -0.04926   -0.00714   -0.01379
 30 Cu   -0.00078   -0.01469    0.03248
 31 Cu   -0.03369    0.06485   -0.03744
 32 Cu   -0.05911   -0.05805    0.06340
 33 Cu    0.00059    0.07731   -0.11550
 34 Cu   -0.01295    0.03020   -0.03714
 35 Cu   -0.01383   -0.13367    0.05383
 36 N     0.06703    0.38966    0.06075
 37 O     0.20746    0.08101    0.07969
 38 C     0.29162    0.50803    0.23378
 39 N    -0.21302    0.06155   -0.19688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797609    2.746739   17.946756    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080328    1.521660   19.900513    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418991    2.093852   18.923612    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180498    0.431124   17.479151    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:27  -4.86   +inf  -145.546795    2      1      
iter:   2  18:55:53  -6.03  -3.96  -145.546359    2      1      
iter:   3  18:57:19  -6.72  -4.14  -145.546260    2      1      
iter:   4  18:58:45  -5.27  -4.19  -145.546199    2      1      
iter:   5  19:00:11  -6.39  -4.78  -145.546163    2      1      
iter:   6  19:01:37  -6.89  -5.02  -145.546161    2      1      
iter:   7  19:03:03  -6.94  -5.14  -145.546175    2      1      
iter:   8  19:04:29  -7.51  -5.20  -145.546168    2      1      

Converged after 8 iterations.

Dipole moment: (1.016410, -7.479432, -0.529852) |e|*Ang

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

Kinetic:       -457.663980
Potential:     +336.813108
External:        +0.000000
XC:             -31.279952
Entropy (-ST):   -0.360966
Local:           +6.765138
--------------------------
Free energy:   -145.726651
Extrapolated:  -145.546168

Fermi level: -5.21196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73057    0.22099
  0   207     -5.62952    0.21886
  0   208     -5.51944    0.21241
  0   209     -5.34611    0.17616

  1   206     -5.53461    0.42747
  1   207     -5.30951    0.32276
  1   208     -5.15651    0.16214
  1   209     -4.98230    0.04063



Forces in eV/Ang:
  0 Cu    0.01465    0.00502    0.08129
  1 Cu   -0.00953   -0.03323   -0.16452
  2 Cu    0.00345   -0.00209    0.06154
  3 Cu    0.03428    0.13208    0.08970
  4 Cu   -0.05889    0.08768   -0.02023
  5 Cu    0.04935   -0.06930   -0.11880
  6 Cu    0.00623   -0.00920   -0.01131
  7 Cu   -0.01453    0.01261   -0.03350
  8 Cu    0.05828   -0.08561    0.00632
  9 Cu   -0.12956    0.09568   -0.07641
 10 Cu    0.01970    0.02632   -0.02149
 11 Cu   -0.05967    0.02380    0.09145
 12 Cu    0.07577   -0.00172    0.02875
 13 Cu   -0.00148    0.11412    0.00912
 14 Cu    0.00100   -0.01781   -0.00894
 15 Cu    0.86185   -0.38931   -0.64018
 16 Cu    0.03815    0.05756    0.03345
 17 Cu    0.03746   -0.01202    0.05706
 18 Cu   -0.00924   -0.01549    0.00394
 19 Cu   -0.01351   -0.48345    0.23980
 20 Cu    0.00461    0.00781    0.04897
 21 Cu    0.09956    0.05973   -0.07730
 22 Cu    0.00828    0.01430    0.00452
 23 Cu    0.02697   -0.03783    0.01356
 24 Cu   -0.08898   -0.00910    0.01683
 25 Cu    0.01813   -0.02486   -0.03875
 26 Cu    0.01134   -0.01756    0.00166
 27 Cu    0.01663   -0.00258   -0.00227
 28 Cu    0.02385   -0.00224    0.06876
 29 Cu   -0.04879   -0.00725   -0.01391
 30 Cu    0.00026   -0.01488    0.03437
 31 Cu   -0.03079    0.06492   -0.03593
 32 Cu   -0.05925   -0.05792    0.06264
 33 Cu    0.00037    0.07701   -0.11604
 34 Cu   -0.01498    0.03049   -0.03545
 35 Cu   -0.01504   -0.13325    0.05562
 36 N     0.05998    0.37687    0.06523
 37 O     0.20813    0.08606    0.06961
 38 C     0.29683    0.51286    0.23035
 39 N    -0.21168    0.06116   -0.19522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797579    2.746735   17.946834    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080273    1.521683   19.900471    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418980    2.093874   18.923560    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180405    0.431178   17.479245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:24  -6.18   +inf  -145.546148    2      1      
iter:   2  19:10:50  -7.38  -4.56  -145.546157    2      1      
iter:   3  19:12:16  -7.40  -4.71  -145.546156    2      1      

Converged after 3 iterations.

Dipole moment: (1.015808, -7.478214, -0.530340) |e|*Ang

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

Kinetic:       -457.594723
Potential:     +336.747646
External:        +0.000000
XC:             -31.287357
Entropy (-ST):   -0.360982
Local:           +6.768769
--------------------------
Free energy:   -145.726647
Extrapolated:  -145.546156

Fermi level: -5.21280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73137    0.22099
  0   207     -5.63039    0.21886
  0   208     -5.52029    0.21241
  0   209     -5.34710    0.17622

  1   206     -5.53553    0.42749
  1   207     -5.31019    0.32262
  1   208     -5.15738    0.16218
  1   209     -4.98321    0.04065



Forces in eV/Ang:
  0 Cu    0.01433    0.00501    0.08049
  1 Cu   -0.00986   -0.03318   -0.16628
  2 Cu    0.00214   -0.00116    0.06268
  3 Cu    0.03312    0.13295    0.09143
  4 Cu   -0.05885    0.08760   -0.02089
  5 Cu    0.04883   -0.06906   -0.11995
  6 Cu    0.00692   -0.00933   -0.01065
  7 Cu   -0.01271    0.01283   -0.03248
  8 Cu    0.05824   -0.08568    0.00546
  9 Cu   -0.12918    0.09515   -0.07765
 10 Cu    0.02000    0.02557   -0.02124
 11 Cu   -0.05746    0.02352    0.09192
 12 Cu    0.07584   -0.00165    0.02768
 13 Cu   -0.00076    0.11395    0.00721
 14 Cu    0.00084   -0.01829   -0.00938
 15 Cu    0.86049   -0.39023   -0.63761
 16 Cu    0.03824    0.05766    0.03259
 17 Cu    0.03739   -0.01164    0.05517
 18 Cu   -0.01107   -0.01495    0.00443
 19 Cu   -0.01527   -0.48221    0.24322
 20 Cu    0.00463    0.00774    0.04837
 21 Cu    0.09941    0.05978   -0.07850
 22 Cu    0.00840    0.01320    0.00524
 23 Cu    0.02567   -0.03823    0.01444
 24 Cu   -0.08874   -0.00910    0.01620
 25 Cu    0.01774   -0.02453   -0.03955
 26 Cu    0.01243   -0.01740    0.00249
 27 Cu    0.01738   -0.00326   -0.00142
 28 Cu    0.02372   -0.00217    0.06791
 29 Cu   -0.04820   -0.00745   -0.01556
 30 Cu    0.00142   -0.01447    0.03414
 31 Cu   -0.03037    0.06382   -0.03383
 32 Cu   -0.05918   -0.05791    0.06189
 33 Cu    0.00016    0.07693   -0.11765
 34 Cu   -0.01540    0.03108   -0.03467
 35 Cu   -0.01626   -0.13144    0.05645
 36 N     0.06721    0.37621    0.07748
 37 O     0.21244    0.09049    0.06612
 38 C     0.30336    0.51243    0.24179
 39 N    -0.21463    0.06153   -0.18079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.794757    2.747436   17.951116    ( 0.0000,  0.0000,  0.0000)
  37 O      2.075863    1.522848   19.897500    ( 0.0000,  0.0000,  0.0000)
  38 C      2.415460    2.094586   18.918489    ( 0.0000,  0.0000,  0.0000)
  39 N      1.174350    0.434708   17.483482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:21:20  -3.32   +inf  -145.545331    3      1      
iter:   2  19:22:46  -4.28  -3.46  -145.544263    2      1      
iter:   3  19:24:13  -4.59  -3.54  -145.542293    2      1      
iter:   4  19:25:39  -4.49  -3.67  -145.541986    3      1      
iter:   5  19:27:05  -5.44  -3.82  -145.542111    2      1      
iter:   6  19:28:31  -4.87  -3.77  -145.541539    3      1      
iter:   7  19:29:57  -5.23  -3.98  -145.541570    2      1      
iter:   8  19:31:23  -6.28  -3.93  -145.541501    2      1      
iter:   9  19:32:49  -5.77  -4.03  -145.541474    2      1      
iter:  10  19:34:15  -5.32  -4.13  -145.541472    2      1      
iter:  11  19:35:41  -6.05  -4.37  -145.541424    2      1      
iter:  12  19:37:07  -6.27  -4.35  -145.541342    2      1      
iter:  13  19:38:32  -5.84  -4.43  -145.541331    2      1      
iter:  14  19:39:58  -6.43  -4.54  -145.541351    2      1      
iter:  15  19:41:24  -7.00  -4.76  -145.541360    2      1      
iter:  16  19:42:50  -7.23  -4.86  -145.541362    2      1      
iter:  17  19:44:16  -7.26  -4.90  -145.541352    2      1      
iter:  18  19:45:42  -7.57  -5.00  -145.541356    2      1      

Converged after 18 iterations.

Dipole moment: (0.982359, -7.415876, -0.545135) |e|*Ang

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

Kinetic:       -457.161370
Potential:     +336.407048
External:        +0.000000
XC:             -31.381840
Entropy (-ST):   -0.361072
Local:           +6.775343
--------------------------
Free energy:   -145.721892
Extrapolated:  -145.541356

Fermi level: -5.22860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.74832    0.22100
  0   207     -5.64621    0.21886
  0   208     -5.53517    0.21232
  0   209     -5.36404    0.17663

  1   206     -5.55092    0.42742
  1   207     -5.32540    0.32210
  1   208     -5.17395    0.16297
  1   209     -4.99940    0.04079



Forces in eV/Ang:
  0 Cu    0.01484    0.00521    0.08184
  1 Cu   -0.00938   -0.03327   -0.16491
  2 Cu    0.00444   -0.00271    0.06218
  3 Cu    0.03089    0.12614    0.08394
  4 Cu   -0.05897    0.08760   -0.02027
  5 Cu    0.04957   -0.06910   -0.11863
  6 Cu    0.00608   -0.00880   -0.01216
  7 Cu   -0.01289    0.01192   -0.03193
  8 Cu    0.05854   -0.08551    0.00656
  9 Cu   -0.12940    0.09579   -0.07619
 10 Cu    0.01902    0.02706   -0.02145
 11 Cu   -0.06040    0.02337    0.09075
 12 Cu    0.07572   -0.00170    0.02890
 13 Cu   -0.00157    0.11420    0.00926
 14 Cu    0.00010   -0.01758   -0.00870
 15 Cu    0.75838   -0.35608   -0.57134
 16 Cu    0.03816    0.05726    0.03382
 17 Cu    0.03751   -0.01215    0.05690
 18 Cu   -0.00864   -0.01540    0.00452
 19 Cu   -0.01600   -0.48322    0.23452
 20 Cu    0.00464    0.00808    0.04911
 21 Cu    0.09935    0.05953   -0.07741
 22 Cu    0.00804    0.01435    0.00356
 23 Cu    0.02800   -0.03879    0.01310
 24 Cu   -0.08917   -0.00912    0.01676
 25 Cu    0.01814   -0.02486   -0.03832
 26 Cu    0.01104   -0.01763    0.00139
 27 Cu    0.01625   -0.00267   -0.00186
 28 Cu    0.02381   -0.00253    0.06872
 29 Cu   -0.04889   -0.00730   -0.01374
 30 Cu   -0.00033   -0.01472    0.03386
 31 Cu   -0.05027    0.07518   -0.02057
 32 Cu   -0.05944   -0.05794    0.06273
 33 Cu    0.00056    0.07690   -0.11599
 34 Cu   -0.01459    0.02991   -0.03662
 35 Cu   -0.01517   -0.13862    0.05497
 36 N     0.26162    0.61707   -0.37310
 37 O     0.24319    0.12965   -0.03875
 38 C     0.12549    0.20735    0.77562
 39 N    -0.09026    0.00334   -0.29382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797612    2.746714   17.947055    ( 0.0000,  0.0000,  0.0000)
  37 O      2.080086    1.521686   19.900475    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418918    2.093739   18.923598    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180210    0.431389   17.479412    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:50:41  -3.32   +inf  -145.550105    3      1      
iter:   2  19:52:07  -4.25  -3.45  -145.549519    2      1      
iter:   3  19:53:33  -4.87  -3.53  -145.548671    2      1      
iter:   4  19:54:59  -4.26  -3.60  -145.546612    3      1      
iter:   5  19:56:25  -5.15  -3.83  -145.546676    2      1      
iter:   6  19:57:51  -4.91  -3.81  -145.546682    2      1      
iter:   7  19:59:17  -4.63  -3.78  -145.546347    3      1      
iter:   8  20:00:44  -5.42  -4.01  -145.546330    2      1      
iter:   9  20:02:10  -5.24  -4.05  -145.546081    2      1      
iter:  10  20:03:36  -5.62  -4.24  -145.546105    2      1      
iter:  11  20:05:02  -6.62  -4.36  -145.546078    2      1      
iter:  12  20:06:28  -6.41  -4.43  -145.546048    2      1      
iter:  13  20:07:54  -6.13  -4.53  -145.546078    2      1      
iter:  14  20:09:20  -6.63  -4.63  -145.546072    2      1      
iter:  15  20:10:45  -7.03  -4.70  -145.546059    2      1      
iter:  16  20:12:10  -6.75  -4.74  -145.546062    2      1      
iter:  17  20:13:36  -7.20  -4.79  -145.546067    2      1      
iter:  18  20:15:01  -7.62  -4.74  -145.546070    2      1      

Converged after 18 iterations.

Dipole moment: (1.013759, -7.474726, -0.530672) |e|*Ang

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

Kinetic:       -457.692368
Potential:     +336.844017
External:        +0.000000
XC:             -31.280551
Entropy (-ST):   -0.360974
Local:           +6.763319
--------------------------
Free energy:   -145.726557
Extrapolated:  -145.546070

Fermi level: -5.21192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73040    0.22098
  0   207     -5.62945    0.21886
  0   208     -5.51919    0.21239
  0   209     -5.34603    0.17615

  1   206     -5.53443    0.42745
  1   207     -5.30947    0.32276
  1   208     -5.15652    0.16220
  1   209     -4.98228    0.04063



Forces in eV/Ang:
  0 Cu    0.01461    0.00493    0.08404
  1 Cu   -0.00947   -0.03330   -0.16326
  2 Cu    0.00373   -0.00237    0.06138
  3 Cu    0.03232    0.13420    0.09178
  4 Cu   -0.05893    0.08783   -0.01738
  5 Cu    0.04918   -0.06922   -0.11744
  6 Cu    0.00624   -0.00884   -0.01173
  7 Cu   -0.01284    0.01147   -0.03555
  8 Cu    0.05836   -0.08561    0.00900
  9 Cu   -0.12943    0.09568   -0.07509
 10 Cu    0.01973    0.02617   -0.02261
 11 Cu   -0.05967    0.02274    0.08776
 12 Cu    0.07573   -0.00175    0.03145
 13 Cu   -0.00145    0.11387    0.01035
 14 Cu    0.00079   -0.01817   -0.01099
 15 Cu    0.86290   -0.38820   -0.64259
 16 Cu    0.03823    0.05756    0.03601
 17 Cu    0.03748   -0.01198    0.05790
 18 Cu   -0.00961   -0.01559    0.00306
 19 Cu   -0.01541   -0.48228    0.24813
 20 Cu    0.00438    0.00773    0.05175
 21 Cu    0.09940    0.05983   -0.07603
 22 Cu    0.00797    0.01438    0.00402
 23 Cu    0.02611   -0.03731    0.01088
 24 Cu   -0.08891   -0.00902    0.01985
 25 Cu    0.01804   -0.02485   -0.03715
 26 Cu    0.01112   -0.01758    0.00128
 27 Cu    0.01746   -0.00301   -0.00562
 28 Cu    0.02379   -0.00216    0.07142
 29 Cu   -0.04868   -0.00726   -0.01287
 30 Cu    0.00067   -0.01452    0.03330
 31 Cu   -0.02930    0.06352   -0.03666
 32 Cu   -0.05909   -0.05794    0.06524
 33 Cu    0.00039    0.07699   -0.11496
 34 Cu   -0.01454    0.03059   -0.03547
 35 Cu   -0.01574   -0.13063    0.05651
 36 N     0.04979    0.37680    0.08938
 37 O     0.20274    0.08180    0.07594
 38 C     0.28622    0.51817    0.23359
 39 N    -0.22280    0.06465   -0.18186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797352    2.746832   17.947247    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079738    1.521633   19.900461    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418436    2.093683   18.923406    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179808    0.431670   17.479593    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:21:16  -5.03   +inf  -145.546254    3      1      
iter:   2  20:22:42  -6.21  -3.89  -145.546089    2      1      
iter:   3  20:24:09  -5.88  -4.03  -145.545887    2      1      
iter:   4  20:25:35  -6.13  -4.51  -145.545843    2      1      
iter:   5  20:27:01  -6.60  -4.77  -145.545843    2      1      
iter:   6  20:28:27  -6.88  -4.93  -145.545848    2      1      
iter:   7  20:29:53  -6.90  -5.15  -145.545844    2      1      
iter:   8  20:31:19  -7.66  -5.29  -145.545842    2      1      

Converged after 8 iterations.

Dipole moment: (1.011172, -7.470361, -0.530908) |e|*Ang

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

Kinetic:       -457.677138
Potential:     +336.823637
External:        +0.000000
XC:             -31.279029
Entropy (-ST):   -0.361013
Local:           +6.767194
--------------------------
Free energy:   -145.726348
Extrapolated:  -145.545842

Fermi level: -5.21310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73172    0.22099
  0   207     -5.63063    0.21886
  0   208     -5.52041    0.21239
  0   209     -5.34731    0.17619

  1   206     -5.53565    0.42746
  1   207     -5.31056    0.32268
  1   208     -5.15777    0.16227
  1   209     -4.98352    0.04065



Forces in eV/Ang:
  0 Cu    0.01463    0.00500    0.08164
  1 Cu   -0.00942   -0.03334   -0.16488
  2 Cu    0.00313   -0.00194    0.06173
  3 Cu    0.03335    0.13129    0.08890
  4 Cu   -0.05893    0.08766   -0.01999
  5 Cu    0.04919   -0.06911   -0.11891
  6 Cu    0.00637   -0.00904   -0.01145
  7 Cu   -0.01409    0.01267   -0.03299
  8 Cu    0.05831   -0.08557    0.00660
  9 Cu   -0.12943    0.09565   -0.07645
 10 Cu    0.01999    0.02630   -0.02140
 11 Cu   -0.05881    0.02392    0.09168
 12 Cu    0.07578   -0.00172    0.02898
 13 Cu   -0.00137    0.11401    0.00892
 14 Cu    0.00102   -0.01826   -0.00906
 15 Cu    0.85091   -0.38681   -0.63249
 16 Cu    0.03821    0.05752    0.03371
 17 Cu    0.03756   -0.01201    0.05669
 18 Cu   -0.00975   -0.01507    0.00398
 19 Cu   -0.01340   -0.48263    0.23994
 20 Cu    0.00457    0.00786    0.04929
 21 Cu    0.09936    0.05979   -0.07745
 22 Cu    0.00828    0.01418    0.00450
 23 Cu    0.02635   -0.03741    0.01380
 24 Cu   -0.08898   -0.00908    0.01711
 25 Cu    0.01790   -0.02478   -0.03868
 26 Cu    0.01139   -0.01763    0.00164
 27 Cu    0.01624   -0.00281   -0.00171
 28 Cu    0.02382   -0.00229    0.06899
 29 Cu   -0.04871   -0.00729   -0.01411
 30 Cu    0.00064   -0.01488    0.03414
 31 Cu   -0.03302    0.06523   -0.03312
 32 Cu   -0.05921   -0.05792    0.06288
 33 Cu    0.00047    0.07690   -0.11626
 34 Cu   -0.01529    0.03066   -0.03575
 35 Cu   -0.01521   -0.13316    0.05576
 36 N     0.06868    0.38327    0.05096
 37 O     0.20999    0.08682    0.06523
 38 C     0.29373    0.50290    0.25349
 39 N    -0.19797    0.05307   -0.20181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797330    2.746773   17.947109    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079746    1.521572   19.900517    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418489    2.093682   18.923510    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179958    0.431592   17.479452    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:34:52  -6.04   +inf  -145.545952    2      1      
iter:   2  20:36:18  -7.14  -4.70  -145.545912    1      1      
iter:   3  20:37:45  -7.66  -4.75  -145.545890    1      1      

Converged after 3 iterations.

Dipole moment: (1.012396, -7.471683, -0.529431) |e|*Ang

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

Kinetic:       -457.538050
Potential:     +336.699106
External:        +0.000000
XC:             -31.292299
Entropy (-ST):   -0.360951
Local:           +6.765828
--------------------------
Free energy:   -145.726365
Extrapolated:  -145.545890

Fermi level: -5.21204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73079    0.22099
  0   207     -5.62972    0.21886
  0   208     -5.51975    0.21243
  0   209     -5.34658    0.17631

  1   206     -5.53479    0.42749
  1   207     -5.30948    0.32267
  1   208     -5.15657    0.16213
  1   209     -4.98241    0.04064



Forces in eV/Ang:
  0 Cu    0.01428    0.00520    0.07892
  1 Cu   -0.01036   -0.03271   -0.16575
  2 Cu    0.00413   -0.00219    0.06293
  3 Cu    0.03838    0.13029    0.08682
  4 Cu   -0.05865    0.08751   -0.02234
  5 Cu    0.04937   -0.06970   -0.11983
  6 Cu    0.00609   -0.00941   -0.01034
  7 Cu   -0.01486    0.01347   -0.03790
  8 Cu    0.05830   -0.08573    0.00419
  9 Cu   -0.12952    0.09512   -0.07763
 10 Cu    0.01933    0.02661   -0.01885
 11 Cu   -0.05970    0.02629    0.08902
 12 Cu    0.07586   -0.00175    0.02635
 13 Cu   -0.00106    0.11442    0.00741
 14 Cu    0.00007   -0.01775   -0.00679
 15 Cu    0.84588   -0.38567   -0.63330
 16 Cu    0.03796    0.05767    0.03115
 17 Cu    0.03707   -0.01167    0.05588
 18 Cu   -0.00910   -0.01612    0.00484
 19 Cu   -0.01070   -0.48526    0.23737
 20 Cu    0.00469    0.00771    0.04680
 21 Cu    0.10006    0.05938   -0.07854
 22 Cu    0.00738    0.01414    0.00520
 23 Cu    0.02489   -0.03690    0.00987
 24 Cu   -0.08871   -0.00915    0.01478
 25 Cu    0.01859   -0.02467   -0.03983
 26 Cu    0.01174   -0.01696    0.00254
 27 Cu    0.01616   -0.00273   -0.00588
 28 Cu    0.02382   -0.00215    0.06660
 29 Cu   -0.04844   -0.00737   -0.01516
 30 Cu    0.00028   -0.01449    0.03586
 31 Cu   -0.03629    0.06583   -0.03510
 32 Cu   -0.05934   -0.05787    0.06050
 33 Cu   -0.00014    0.07716   -0.11712
 34 Cu   -0.01393    0.03024   -0.03432
 35 Cu   -0.01377   -0.13460    0.05261
 36 N     0.07968    0.37905    0.05533
 37 O     0.21719    0.08769    0.06708
 38 C     0.30365    0.50308    0.25793
 39 N    -0.18362    0.04226   -0.21628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797065    2.746654   17.946560    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079502    1.521315   19.900669    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418344    2.093622   18.923691    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180321    0.431421   17.479021    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:03  -4.82   +inf  -145.546104    2      1      
iter:   2  20:45:29  -6.01  -4.03  -145.545985    2      1      
iter:   3  20:46:55  -6.40  -4.13  -145.545862    2      1      
iter:   4  20:48:21  -5.71  -4.23  -145.545668    2      1      
iter:   5  20:49:47  -6.09  -4.63  -145.545654    2      1      
iter:   6  20:51:13  -6.16  -4.76  -145.545658    2      1      
iter:   7  20:52:39  -6.52  -5.01  -145.545669    2      1      
iter:   8  20:54:05  -7.08  -5.03  -145.545665    2      1      
iter:   9  20:55:29  -7.86  -5.32  -145.545665    2      1      

Converged after 9 iterations.

Dipole moment: (1.013791, -7.474648, -0.529418) |e|*Ang

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

Kinetic:       -457.681563
Potential:     +336.826582
External:        +0.000000
XC:             -31.273059
Entropy (-ST):   -0.360967
Local:           +6.762858
--------------------------
Free energy:   -145.726149
Extrapolated:  -145.545665

Fermi level: -5.21148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72996    0.22098
  0   207     -5.62898    0.21886
  0   208     -5.51896    0.21241
  0   209     -5.34573    0.17620

  1   206     -5.53410    0.42747
  1   207     -5.30899    0.32273
  1   208     -5.15607    0.16219
  1   209     -4.98183    0.04063



Forces in eV/Ang:
  0 Cu    0.01461    0.00499    0.08129
  1 Cu   -0.00960   -0.03326   -0.16491
  2 Cu    0.00298   -0.00188    0.06148
  3 Cu    0.03339    0.13206    0.08946
  4 Cu   -0.05897    0.08771   -0.02018
  5 Cu    0.04915   -0.06919   -0.11900
  6 Cu    0.00664   -0.00931   -0.01161
  7 Cu   -0.01396    0.01250   -0.03350
  8 Cu    0.05836   -0.08564    0.00620
  9 Cu   -0.12941    0.09553   -0.07672
 10 Cu    0.01961    0.02625   -0.02181
 11 Cu   -0.05920    0.02374    0.09116
 12 Cu    0.07584   -0.00175    0.02861
 13 Cu   -0.00128    0.11398    0.00864
 14 Cu    0.00073   -0.01806   -0.00982
 15 Cu    0.85949   -0.38920   -0.63851
 16 Cu    0.03819    0.05755    0.03343
 17 Cu    0.03740   -0.01196    0.05657
 18 Cu   -0.01002   -0.01532    0.00345
 19 Cu   -0.01431   -0.48316    0.24083
 20 Cu    0.00453    0.00786    0.04898
 21 Cu    0.09942    0.05980   -0.07749
 22 Cu    0.00839    0.01390    0.00399
 23 Cu    0.02671   -0.03811    0.01348
 24 Cu   -0.08903   -0.00908    0.01687
 25 Cu    0.01798   -0.02477   -0.03880
 26 Cu    0.01195   -0.01766    0.00134
 27 Cu    0.01748   -0.00287   -0.00223
 28 Cu    0.02390   -0.00228    0.06864
 29 Cu   -0.04854   -0.00731   -0.01427
 30 Cu    0.00066   -0.01452    0.03380
 31 Cu   -0.03117    0.06464   -0.03544
 32 Cu   -0.05923   -0.05790    0.06263
 33 Cu    0.00037    0.07705   -0.11639
 34 Cu   -0.01493    0.03080   -0.03549
 35 Cu   -0.01560   -0.13242    0.05529
 36 N     0.06625    0.36880    0.08946
 37 O     0.21472    0.09482    0.05733
 38 C     0.30195    0.51768    0.22758
 39 N    -0.20575    0.05381   -0.19402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797175    2.746732   17.946834    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079528    1.521423   19.900540    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418320    2.093628   18.923548    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180200    0.431455   17.479212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:04  -5.89   +inf  -145.545665    2      1      
iter:   2  21:00:30  -6.89  -4.54  -145.545643    2      1      
iter:   3  21:01:57  -7.35  -4.60  -145.545638    2      1      
iter:   4  21:03:23  -6.46  -4.72  -145.545689    2      1      
iter:   5  21:04:49  -7.23  -5.00  -145.545691    2      1      
iter:   6  21:06:13  -7.41  -5.01  -145.545673    2      1      

Converged after 6 iterations.

Dipole moment: (1.013048, -7.473900, -0.530329) |e|*Ang

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

Kinetic:       -457.643074
Potential:     +336.786594
External:        +0.000000
XC:             -31.278957
Entropy (-ST):   -0.360994
Local:           +6.770260
--------------------------
Free energy:   -145.726170
Extrapolated:  -145.545673

Fermi level: -5.21269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73124    0.22099
  0   207     -5.63014    0.21886
  0   208     -5.52018    0.21241
  0   209     -5.34690    0.17619

  1   206     -5.53531    0.42747
  1   207     -5.31017    0.32270
  1   208     -5.15730    0.16221
  1   209     -4.98306    0.04064



Forces in eV/Ang:
  0 Cu    0.01454    0.00500    0.08057
  1 Cu   -0.00959   -0.03322   -0.16535
  2 Cu    0.00346   -0.00178    0.06251
  3 Cu    0.03273    0.13130    0.08859
  4 Cu   -0.05887    0.08766   -0.02090
  5 Cu    0.04916   -0.06922   -0.11940
  6 Cu    0.00640   -0.00913   -0.01080
  7 Cu   -0.01385    0.01272   -0.03450
  8 Cu    0.05832   -0.08559    0.00569
  9 Cu   -0.12939    0.09555   -0.07702
 10 Cu    0.01990    0.02627   -0.02089
 11 Cu   -0.05928    0.02371    0.09069
 12 Cu    0.07582   -0.00172    0.02804
 13 Cu   -0.00128    0.11405    0.00822
 14 Cu    0.00084   -0.01798   -0.00853
 15 Cu    0.85856   -0.38938   -0.63896
 16 Cu    0.03821    0.05755    0.03271
 17 Cu    0.03749   -0.01194    0.05614
 18 Cu   -0.00961   -0.01551    0.00461
 19 Cu   -0.01446   -0.48226    0.23986
 20 Cu    0.00451    0.00782    0.04838
 21 Cu    0.09946    0.05976   -0.07800
 22 Cu    0.00809    0.01418    0.00512
 23 Cu    0.02603   -0.03741    0.01230
 24 Cu   -0.08894   -0.00906    0.01631
 25 Cu    0.01799   -0.02473   -0.03922
 26 Cu    0.01135   -0.01746    0.00221
 27 Cu    0.01649   -0.00300   -0.00339
 28 Cu    0.02376   -0.00227    0.06815
 29 Cu   -0.04862   -0.00733   -0.01473
 30 Cu    0.00049   -0.01493    0.03484
 31 Cu   -0.03148    0.06489   -0.03420
 32 Cu   -0.05918   -0.05793    0.06198
 33 Cu    0.00033    0.07695   -0.11680
 34 Cu   -0.01504    0.03054   -0.03498
 35 Cu   -0.01470   -0.13203    0.05558
 36 N     0.07327    0.37007    0.09324
 37 O     0.21675    0.09516    0.05644
 38 C     0.30240    0.51128    0.24038
 39 N    -0.21017    0.05587   -0.18784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.798325    2.747054   17.948954    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079904    1.522160   19.899555    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418279    2.093534   18.922614    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179044    0.431813   17.480742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.39   +inf  -145.546160    3      1      
iter:   2  21:14:05  -5.29  -3.82  -145.545748    2      1      
iter:   3  21:15:31  -5.92  -3.97  -145.545630    2      1      
iter:   4  21:16:57  -5.24  -4.03  -145.545641    3      1      
iter:   5  21:18:23  -5.96  -4.31  -145.545588    2      1      
iter:   6  21:19:49  -5.85  -4.38  -145.545508    2      1      
iter:   7  21:21:15  -6.42  -4.62  -145.545531    2      1      
iter:   8  21:22:40  -6.64  -4.65  -145.545523    2      1      
iter:   9  21:24:06  -6.72  -4.90  -145.545523    2      1      
iter:  10  21:25:30  -6.99  -4.93  -145.545542    2      1      
iter:  11  21:26:55  -7.08  -5.02  -145.545543    2      1      
iter:  12  21:28:20  -7.56  -5.03  -145.545544    2      1      

Converged after 12 iterations.

Dipole moment: (1.009812, -7.467508, -0.533128) |e|*Ang

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

Kinetic:       -457.457138
Potential:     +336.637114
External:        +0.000000
XC:             -31.319262
Entropy (-ST):   -0.361036
Local:           +6.774260
--------------------------
Free energy:   -145.726062
Extrapolated:  -145.545544

Fermi level: -5.21593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73485    0.22099
  0   207     -5.63352    0.21886
  0   208     -5.52325    0.21239
  0   209     -5.35036    0.17626

  1   206     -5.53854    0.42747
  1   207     -5.31323    0.32254
  1   208     -5.16068    0.16235
  1   209     -4.98642    0.04068



Forces in eV/Ang:
  0 Cu    0.01460    0.00513    0.08012
  1 Cu   -0.00949   -0.03320   -0.16568
  2 Cu    0.00414   -0.00243    0.06206
  3 Cu    0.03845    0.13249    0.09086
  4 Cu   -0.05889    0.08759   -0.02164
  5 Cu    0.04927   -0.06925   -0.11960
  6 Cu    0.00639   -0.00893   -0.01145
  7 Cu   -0.01317    0.01267   -0.03234
  8 Cu    0.05837   -0.08561    0.00500
  9 Cu   -0.12950    0.09561   -0.07719
 10 Cu    0.01993    0.02710   -0.02038
 11 Cu   -0.05819    0.02523    0.09191
 12 Cu    0.07582   -0.00172    0.02740
 13 Cu   -0.00142    0.11420    0.00794
 14 Cu    0.00020   -0.01845   -0.00766
 15 Cu    0.83115   -0.37969   -0.62015
 16 Cu    0.03819    0.05749    0.03222
 17 Cu    0.03740   -0.01208    0.05594
 18 Cu   -0.00939   -0.01572    0.00428
 19 Cu   -0.01009   -0.48454    0.24297
 20 Cu    0.00458    0.00792    0.04762
 21 Cu    0.09949    0.05963   -0.07833
 22 Cu    0.00746    0.01445    0.00444
 23 Cu    0.02628   -0.03743    0.01518
 24 Cu   -0.08902   -0.00906    0.01542
 25 Cu    0.01806   -0.02466   -0.03940
 26 Cu    0.01122   -0.01753    0.00198
 27 Cu    0.01549   -0.00294   -0.00108
 28 Cu    0.02379   -0.00230    0.06733
 29 Cu   -0.04861   -0.00736   -0.01503
 30 Cu    0.00034   -0.01478    0.03433
 31 Cu   -0.03907    0.06647   -0.02950
 32 Cu   -0.05927   -0.05799    0.06122
 33 Cu    0.00044    0.07700   -0.11702
 34 Cu   -0.01465    0.03055   -0.03577
 35 Cu   -0.01583   -0.13570    0.05649
 36 N     0.06451    0.41948   -0.05645
 37 O     0.19253    0.05925    0.10287
 38 C     0.28422    0.47575    0.30706
 39 N    -0.17067    0.04929   -0.23140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797251    2.746778   17.947045    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079482    1.521473   19.900382    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418219    2.093603   18.923388    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179976    0.431547   17.479448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:33:12  -4.44   +inf  -145.546187    3      1      
iter:   2  21:34:37  -5.38  -3.78  -145.546117    2      1      
iter:   3  21:36:03  -5.92  -3.87  -145.546030    2      1      
iter:   4  21:37:29  -5.47  -3.99  -145.545743    3      1      
iter:   5  21:38:54  -5.66  -4.19  -145.545677    2      1      
iter:   6  21:40:20  -6.34  -4.24  -145.545633    2      1      
iter:   7  21:41:45  -6.32  -4.59  -145.545613    2      1      
iter:   8  21:43:11  -6.67  -4.79  -145.545620    2      1      
iter:   9  21:44:37  -7.43  -4.82  -145.545624    2      1      

Converged after 9 iterations.

Dipole moment: (1.012562, -7.472494, -0.530238) |e|*Ang

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

Kinetic:       -457.610645
Potential:     +336.776763
External:        +0.000000
XC:             -31.285914
Entropy (-ST):   -0.360985
Local:           +6.754664
--------------------------
Free energy:   -145.726116
Extrapolated:  -145.545624

Fermi level: -5.21182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73032    0.22098
  0   207     -5.62943    0.21886
  0   208     -5.51912    0.21239
  0   209     -5.34605    0.17619

  1   206     -5.53437    0.42746
  1   207     -5.30932    0.32272
  1   208     -5.15645    0.16223
  1   209     -4.98219    0.04063



Forces in eV/Ang:
  0 Cu    0.01467    0.00500    0.08310
  1 Cu   -0.00971   -0.03332   -0.16402
  2 Cu    0.00223   -0.00217    0.06020
  3 Cu    0.03417    0.13192    0.09104
  4 Cu   -0.05891    0.08775   -0.01826
  5 Cu    0.04915   -0.06916   -0.11824
  6 Cu    0.00631   -0.00931   -0.01232
  7 Cu   -0.01511    0.01235   -0.03285
  8 Cu    0.05826   -0.08564    0.00812
  9 Cu   -0.12951    0.09546   -0.07584
 10 Cu    0.01951    0.02568   -0.02288
 11 Cu   -0.05991    0.02339    0.09181
 12 Cu    0.07566   -0.00173    0.03054
 13 Cu   -0.00130    0.11398    0.00974
 14 Cu    0.00127   -0.01829   -0.01162
 15 Cu    0.85288   -0.38624   -0.63188
 16 Cu    0.03811    0.05753    0.03524
 17 Cu    0.03747   -0.01189    0.05741
 18 Cu   -0.01018   -0.01487    0.00213
 19 Cu   -0.01458   -0.48398    0.24181
 20 Cu    0.00463    0.00776    0.05079
 21 Cu    0.09951    0.05978   -0.07655
 22 Cu    0.00851    0.01390    0.00321
 23 Cu    0.02662   -0.03792    0.01350
 24 Cu   -0.08891   -0.00917    0.01877
 25 Cu    0.01809   -0.02490   -0.03805
 26 Cu    0.01213   -0.01771    0.00029
 27 Cu    0.01755   -0.00211   -0.00169
 28 Cu    0.02391   -0.00215    0.07053
 29 Cu   -0.04863   -0.00715   -0.01317
 30 Cu    0.00113   -0.01419    0.03269
 31 Cu   -0.03157    0.06512   -0.03401
 32 Cu   -0.05924   -0.05786    0.06447
 33 Cu    0.00038    0.07704   -0.11552
 34 Cu   -0.01484    0.03102   -0.03609
 35 Cu   -0.01504   -0.13288    0.05603
 36 N     0.06967    0.38641    0.04883
 37 O     0.21212    0.08749    0.07258
 38 C     0.30429    0.51485    0.24632
 39 N    -0.19255    0.05074   -0.20250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797140    2.746791   17.946742    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079405    1.521412   19.900421    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418179    2.093650   18.923390    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180162    0.431492   17.479378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:53:48  -5.43   +inf  -145.545682    2      1      
iter:   2  21:55:14  -6.60  -4.07  -145.545671    2      1      
iter:   3  21:56:39  -6.76  -4.30  -145.545647    2      1      
iter:   4  21:58:04  -6.25  -4.49  -145.545586    2      1      
iter:   5  21:59:30  -6.55  -4.84  -145.545578    2      1      
iter:   6  22:00:56  -6.80  -5.16  -145.545568    2      1      
iter:   7  22:02:20  -7.56  -5.29  -145.545557    2      1      

Converged after 7 iterations.

Dipole moment: (1.012913, -7.473427, -0.530170) |e|*Ang

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

Kinetic:       -457.683910
Potential:     +336.828630
External:        +0.000000
XC:             -31.274335
Entropy (-ST):   -0.360998
Local:           +6.764558
--------------------------
Free energy:   -145.726056
Extrapolated:  -145.545557

Fermi level: -5.21230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73086    0.22099
  0   207     -5.62979    0.21886
  0   208     -5.51967    0.21240
  0   209     -5.34647    0.17617

  1   206     -5.53486    0.42746
  1   207     -5.30981    0.32273
  1   208     -5.15693    0.16223
  1   209     -4.98265    0.04063



Forces in eV/Ang:
  0 Cu    0.01455    0.00501    0.08157
  1 Cu   -0.00965   -0.03320   -0.16500
  2 Cu    0.00305   -0.00178    0.06201
  3 Cu    0.03337    0.13164    0.08949
  4 Cu   -0.05887    0.08765   -0.01991
  5 Cu    0.04918   -0.06918   -0.11906
  6 Cu    0.00636   -0.00930   -0.01121
  7 Cu   -0.01426    0.01287   -0.03365
  8 Cu    0.05827   -0.08559    0.00663
  9 Cu   -0.12939    0.09549   -0.07667
 10 Cu    0.01984    0.02613   -0.02121
 11 Cu   -0.05890    0.02360    0.09139
 12 Cu    0.07579   -0.00171    0.02896
 13 Cu   -0.00124    0.11404    0.00871
 14 Cu    0.00103   -0.01799   -0.00899
 15 Cu    0.85703   -0.38887   -0.63702
 16 Cu    0.03817    0.05758    0.03369
 17 Cu    0.03745   -0.01187    0.05656
 18 Cu   -0.00980   -0.01527    0.00408
 19 Cu   -0.01420   -0.48195    0.23988
 20 Cu    0.00461    0.00780    0.04930
 21 Cu    0.09948    0.05971   -0.07757
 22 Cu    0.00837    0.01406    0.00455
 23 Cu    0.02620   -0.03765    0.01363
 24 Cu   -0.08891   -0.00911    0.01720
 25 Cu    0.01800   -0.02475   -0.03888
 26 Cu    0.01161   -0.01748    0.00182
 27 Cu    0.01665   -0.00278   -0.00237
 28 Cu    0.02380   -0.00225    0.06904
 29 Cu   -0.04862   -0.00730   -0.01421
 30 Cu    0.00068   -0.01490    0.03429
 31 Cu   -0.03155    0.06490   -0.03455
 32 Cu   -0.05923   -0.05790    0.06294
 33 Cu    0.00030    0.07694   -0.11642
 34 Cu   -0.01517    0.03068   -0.03528
 35 Cu   -0.01530   -0.13272    0.05569
 36 N     0.07226    0.37304    0.07948
 37 O     0.21542    0.09475    0.05738
 38 C     0.30071    0.50958    0.24343
 39 N    -0.20288    0.05220   -0.19571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797157    2.746785   17.946785    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079349    1.521409   19.900374    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418119    2.093606   18.923365    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180172    0.431479   17.479363    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:12  -6.36   +inf  -145.545632    2      1      
iter:   2  22:08:39  -7.53  -4.67  -145.545565    2      1      
iter:   3  22:10:04  -7.52  -4.83  -145.545520    2      1      

Converged after 3 iterations.

Dipole moment: (1.013382, -7.473550, -0.529847) |e|*Ang

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

Kinetic:       -457.654851
Potential:     +336.799685
External:        +0.000000
XC:             -31.278087
Entropy (-ST):   -0.360962
Local:           +6.768214
--------------------------
Free energy:   -145.726001
Extrapolated:  -145.545520

Fermi level: -5.21264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73127    0.22099
  0   207     -5.63002    0.21885
  0   208     -5.52031    0.21243
  0   209     -5.34702    0.17625

  1   206     -5.53533    0.42748
  1   207     -5.31009    0.32268
  1   208     -5.15723    0.16219
  1   209     -4.98301    0.04063



Forces in eV/Ang:
  0 Cu    0.01452    0.00508    0.07890
  1 Cu   -0.00954   -0.03319   -0.16527
  2 Cu    0.00415   -0.00216    0.06224
  3 Cu    0.03604    0.13228    0.08915
  4 Cu   -0.05892    0.08761   -0.02273
  5 Cu    0.04923   -0.06935   -0.11947
  6 Cu    0.00659   -0.00896   -0.01110
  7 Cu   -0.01357    0.01247   -0.03483
  8 Cu    0.05835   -0.08567    0.00385
  9 Cu   -0.12954    0.09562   -0.07706
 10 Cu    0.01982    0.02689   -0.02051
 11 Cu   -0.05957    0.02483    0.09016
 12 Cu    0.07586   -0.00173    0.02635
 13 Cu   -0.00137    0.11419    0.00812
 14 Cu    0.00024   -0.01822   -0.00837
 15 Cu    0.85358   -0.38689   -0.63619
 16 Cu    0.03816    0.05751    0.03111
 17 Cu    0.03746   -0.01208    0.05620
 18 Cu   -0.00941   -0.01579    0.00421
 19 Cu   -0.01341   -0.48481    0.24050
 20 Cu    0.00448    0.00785    0.04657
 21 Cu    0.09960    0.05976   -0.07797
 22 Cu    0.00770    0.01432    0.00459
 23 Cu    0.02645   -0.03753    0.01209
 24 Cu   -0.08897   -0.00899    0.01443
 25 Cu    0.01805   -0.02475   -0.03934
 26 Cu    0.01130   -0.01764    0.00184
 27 Cu    0.01653   -0.00310   -0.00354
 28 Cu    0.02388   -0.00229    0.06633
 29 Cu   -0.04864   -0.00737   -0.01491
 30 Cu    0.00016   -0.01457    0.03455
 31 Cu   -0.03299    0.06436   -0.03503
 32 Cu   -0.05917   -0.05792    0.06023
 33 Cu    0.00033    0.07707   -0.11679
 34 Cu   -0.01463    0.03037   -0.03503
 35 Cu   -0.01505   -0.13265    0.05480
 36 N     0.06980    0.36942    0.08069
 37 O     0.21461    0.09596    0.05322
 38 C     0.29963    0.50814    0.24144
 39 N    -0.20256    0.05451   -0.20192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797208    2.746760   17.946970    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079246    1.521443   19.900218    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418016    2.093537   18.923269    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180115    0.431454   17.479334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:20:30  -5.14   +inf  -145.545935    2      1      
iter:   2  22:21:56  -6.36  -3.94  -145.545590    2      1      
iter:   3  22:23:22  -6.49  -4.13  -145.545428    2      1      
iter:   4  22:24:46  -5.99  -4.38  -145.545387    2      1      
iter:   5  22:26:11  -6.45  -4.82  -145.545388    2      1      
iter:   6  22:27:35  -6.41  -5.02  -145.545406    2      1      
iter:   7  22:29:00  -7.17  -5.45  -145.545409    2      1      
iter:   8  22:30:24  -8.04  -5.48  -145.545408    2      1      

Converged after 8 iterations.

Dipole moment: (1.013261, -7.473976, -0.530363) |e|*Ang

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

Kinetic:       -457.634505
Potential:     +336.782540
External:        +0.000000
XC:             -31.283209
Entropy (-ST):   -0.360986
Local:           +6.770260
--------------------------
Free energy:   -145.725901
Extrapolated:  -145.545408

Fermi level: -5.21257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73114    0.22099
  0   207     -5.63005    0.21886
  0   208     -5.52002    0.21241
  0   209     -5.34680    0.17619

  1   206     -5.53517    0.42747
  1   207     -5.31005    0.32270
  1   208     -5.15720    0.16223
  1   209     -4.98293    0.04063



Forces in eV/Ang:
  0 Cu    0.01453    0.00502    0.08110
  1 Cu   -0.00967   -0.03321   -0.16520
  2 Cu    0.00344   -0.00184    0.06228
  3 Cu    0.03375    0.13153    0.08901
  4 Cu   -0.05887    0.08766   -0.02041
  5 Cu    0.04919   -0.06928   -0.11925
  6 Cu    0.00640   -0.00921   -0.01101
  7 Cu   -0.01403    0.01280   -0.03417
  8 Cu    0.05832   -0.08562    0.00615
  9 Cu   -0.12946    0.09556   -0.07688
 10 Cu    0.01984    0.02632   -0.02102
 11 Cu   -0.05908    0.02391    0.09091
 12 Cu    0.07583   -0.00172    0.02848
 13 Cu   -0.00126    0.11406    0.00843
 14 Cu    0.00084   -0.01795   -0.00864
 15 Cu    0.85565   -0.38837   -0.63692
 16 Cu    0.03818    0.05759    0.03321
 17 Cu    0.03745   -0.01191    0.05636
 18 Cu   -0.00958   -0.01547    0.00447
 19 Cu   -0.01362   -0.48245    0.23978
 20 Cu    0.00457    0.00781    0.04883
 21 Cu    0.09953    0.05975   -0.07782
 22 Cu    0.00819    0.01419    0.00487
 23 Cu    0.02630   -0.03759    0.01294
 24 Cu   -0.08893   -0.00908    0.01673
 25 Cu    0.01806   -0.02476   -0.03904
 26 Cu    0.01141   -0.01749    0.00210
 27 Cu    0.01658   -0.00295   -0.00293
 28 Cu    0.02380   -0.00226    0.06856
 29 Cu   -0.04862   -0.00733   -0.01451
 30 Cu    0.00046   -0.01490    0.03462
 31 Cu   -0.03255    0.06516   -0.03407
 32 Cu   -0.05923   -0.05793    0.06247
 33 Cu    0.00031    0.07700   -0.11662
 34 Cu   -0.01507    0.03054   -0.03518
 35 Cu   -0.01526   -0.13283    0.05537
 36 N     0.07215    0.37613    0.07141
 37 O     0.20998    0.08963    0.06209
 38 C     0.29986    0.50811    0.24351
 39 N    -0.20423    0.05302   -0.19843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797212    2.746752   17.946979    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079193    1.521418   19.900184    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418002    2.093526   18.923249    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180077    0.431433   17.479305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:35:10  -7.32   +inf  -145.545369    2      1      
iter:   2  22:36:36  -8.31  -5.07  -145.545383    2      1      
iter:   3  22:38:02  -8.63  -5.26  -145.545392    2      1      

Converged after 3 iterations.

Dipole moment: (1.013443, -7.474372, -0.530066) |e|*Ang

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

Kinetic:       -457.673826
Potential:     +336.821009
External:        +0.000000
XC:             -31.279422
Entropy (-ST):   -0.360979
Local:           +6.767337
--------------------------
Free energy:   -145.725881
Extrapolated:  -145.545392

Fermi level: -5.21209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73068    0.22099
  0   207     -5.62965    0.21886
  0   208     -5.51949    0.21240
  0   209     -5.34633    0.17620

  1   206     -5.53469    0.42747
  1   207     -5.30958    0.32271
  1   208     -5.15673    0.16223
  1   209     -4.98243    0.04062



Forces in eV/Ang:
  0 Cu    0.01458    0.00500    0.08157
  1 Cu   -0.00966   -0.03324   -0.16469
  2 Cu    0.00300   -0.00196    0.06183
  3 Cu    0.03301    0.13137    0.08870
  4 Cu   -0.05888    0.08770   -0.01987
  5 Cu    0.04917   -0.06919   -0.11867
  6 Cu    0.00626   -0.00921   -0.01160
  7 Cu   -0.01410    0.01251   -0.03417
  8 Cu    0.05830   -0.08562    0.00668
  9 Cu   -0.12943    0.09551   -0.07626
 10 Cu    0.01964    0.02606   -0.02148
 11 Cu   -0.05910    0.02409    0.09065
 12 Cu    0.07577   -0.00173    0.02898
 13 Cu   -0.00126    0.11403    0.00902
 14 Cu    0.00098   -0.01812   -0.00952
 15 Cu    0.85536   -0.38860   -0.63690
 16 Cu    0.03818    0.05759    0.03370
 17 Cu    0.03746   -0.01188    0.05688
 18 Cu   -0.00981   -0.01511    0.00359
 19 Cu   -0.01389   -0.48281    0.23966
 20 Cu    0.00459    0.00779    0.04936
 21 Cu    0.09948    0.05972   -0.07719
 22 Cu    0.00836    0.01401    0.00416
 23 Cu    0.02599   -0.03753    0.01267
 24 Cu   -0.08891   -0.00911    0.01726
 25 Cu    0.01804   -0.02476   -0.03843
 26 Cu    0.01168   -0.01748    0.00154
 27 Cu    0.01710   -0.00274   -0.00301
 28 Cu    0.02381   -0.00222    0.06909
 29 Cu   -0.04863   -0.00728   -0.01387
 30 Cu    0.00080   -0.01466    0.03404
 31 Cu   -0.03247    0.06536   -0.03448
 32 Cu   -0.05923   -0.05792    0.06297
 33 Cu    0.00034    0.07695   -0.11600
 34 Cu   -0.01500    0.03068   -0.03558
 35 Cu   -0.01491   -0.13266    0.05490
 36 N     0.07287    0.37781    0.06747
 37 O     0.21083    0.08729    0.06755
 38 C     0.30181    0.50874    0.24387
 39 N    -0.20309    0.05363   -0.19849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797142    2.746698   17.946746    ( 0.0000,  0.0000,  0.0000)
  37 O      2.078843    1.521094   19.900097    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418079    2.093603   18.923168    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179638    0.431288   17.479045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:48:27  -5.74   +inf  -145.545478    2      1      
iter:   2  22:49:53  -6.70  -4.47  -145.545486    2      1      
iter:   3  22:51:18  -7.29  -4.58  -145.545479    2      1      
iter:   4  22:52:43  -6.64  -4.66  -145.545416    2      1      
iter:   5  22:54:08  -7.16  -4.93  -145.545416    2      1      
iter:   6  22:55:33  -7.56  -5.16  -145.545414    2      1      

Converged after 6 iterations.

Dipole moment: (1.015002, -7.476649, -0.529962) |e|*Ang

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

Kinetic:       -457.705147
Potential:     +336.850895
External:        +0.000000
XC:             -31.273258
Entropy (-ST):   -0.360967
Local:           +6.762579
--------------------------
Free energy:   -145.725897
Extrapolated:  -145.545414

Fermi level: -5.21229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73099    0.22099
  0   207     -5.62994    0.21886
  0   208     -5.51969    0.21240
  0   209     -5.34659    0.17622

  1   206     -5.53496    0.42748
  1   207     -5.30970    0.32264
  1   208     -5.15694    0.16224
  1   209     -4.98269    0.04065



Forces in eV/Ang:
  0 Cu    0.01456    0.00501    0.08077
  1 Cu   -0.00962   -0.03319   -0.16564
  2 Cu    0.00282   -0.00156    0.06182
  3 Cu    0.02784    0.12964    0.08739
  4 Cu   -0.05889    0.08767   -0.02067
  5 Cu    0.04915   -0.06914   -0.11956
  6 Cu    0.00636   -0.00925   -0.01101
  7 Cu   -0.01438    0.01309   -0.03162
  8 Cu    0.05829   -0.08564    0.00581
  9 Cu   -0.12934    0.09548   -0.07721
 10 Cu    0.02016    0.02591   -0.02134
 11 Cu   -0.05864    0.02369    0.09285
 12 Cu    0.07581   -0.00170    0.02814
 13 Cu   -0.00117    0.11404    0.00816
 14 Cu    0.00137   -0.01801   -0.00916
 15 Cu    0.85480   -0.38805   -0.63404
 16 Cu    0.03818    0.05762    0.03290
 17 Cu    0.03746   -0.01187    0.05604
 18 Cu   -0.00991   -0.01513    0.00418
 19 Cu   -0.01509   -0.48236    0.24039
 20 Cu    0.00467    0.00779    0.04857
 21 Cu    0.09942    0.05974   -0.07808
 22 Cu    0.00830    0.01409    0.00514
 23 Cu    0.02610   -0.03742    0.01501
 24 Cu   -0.08894   -0.00914    0.01639
 25 Cu    0.01790   -0.02468   -0.03944
 26 Cu    0.01145   -0.01746    0.00189
 27 Cu    0.01586   -0.00274   -0.00066
 28 Cu    0.02380   -0.00225    0.06831
 29 Cu   -0.04857   -0.00733   -0.01471
 30 Cu    0.00078   -0.01513    0.03428
 31 Cu   -0.03102    0.06461   -0.03464
 32 Cu   -0.05929   -0.05793    0.06217
 33 Cu    0.00032    0.07690   -0.11702
 34 Cu   -0.01556    0.03060   -0.03580
 35 Cu   -0.01568   -0.13247    0.05598
 36 N     0.07488    0.37565    0.07390
 37 O     0.21098    0.09271    0.05362
 38 C     0.29543    0.50045    0.25537
 39 N    -0.20237    0.05642   -0.19544

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797194    2.746772   17.946940    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079131    1.521376   19.900166    ( 0.0000,  0.0000,  0.0000)
  38 C      2.417990    2.093541   18.923234    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180036    0.431435   17.479261    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:50  -5.75   +inf  -145.545497    2      1      
iter:   2  23:10:16  -6.69  -4.49  -145.545437    2      1      
iter:   3  23:11:41  -7.34  -4.61  -145.545428    2      1      
iter:   4  23:13:07  -6.49  -4.63  -145.545395    2      1      
iter:   5  23:14:32  -6.78  -5.01  -145.545381    2      1      
iter:   6  23:15:58  -7.58  -5.02  -145.545388    2      1      

Converged after 6 iterations.

Dipole moment: (1.012815, -7.473949, -0.530912) |e|*Ang

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

Kinetic:       -457.620011
Potential:     +336.769043
External:        +0.000000
XC:             -31.284736
Entropy (-ST):   -0.360994
Local:           +6.770813
--------------------------
Free energy:   -145.725885
Extrapolated:  -145.545388

Fermi level: -5.21302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73160    0.22099
  0   207     -5.63050    0.21886
  0   208     -5.52042    0.21240
  0   209     -5.34718    0.17617

  1   206     -5.53559    0.42746
  1   207     -5.31051    0.32271
  1   208     -5.15767    0.16224
  1   209     -4.98337    0.04063



Forces in eV/Ang:
  0 Cu    0.01458    0.00503    0.08175
  1 Cu   -0.00966   -0.03325   -0.16489
  2 Cu    0.00299   -0.00183    0.06197
  3 Cu    0.03050    0.13019    0.08487
  4 Cu   -0.05884    0.08766   -0.01967
  5 Cu    0.04912   -0.06916   -0.11896
  6 Cu    0.00633   -0.00926   -0.01127
  7 Cu   -0.01458    0.01305   -0.03577
  8 Cu    0.05829   -0.08559    0.00688
  9 Cu   -0.12940    0.09546   -0.07650
 10 Cu    0.01968    0.02606   -0.02143
 11 Cu   -0.05916    0.02315    0.08980
 12 Cu    0.07580   -0.00174    0.02920
 13 Cu   -0.00123    0.11404    0.00876
 14 Cu    0.00087   -0.01801   -0.00915
 15 Cu    0.85613   -0.38789   -0.63688
 16 Cu    0.03818    0.05758    0.03387
 17 Cu    0.03747   -0.01186    0.05652
 18 Cu   -0.00985   -0.01529    0.00392
 19 Cu   -0.01341   -0.48208    0.23870
 20 Cu    0.00457    0.00780    0.04950
 21 Cu    0.09947    0.05972   -0.07749
 22 Cu    0.00831    0.01395    0.00415
 23 Cu    0.02614   -0.03778    0.01171
 24 Cu   -0.08894   -0.00909    0.01751
 25 Cu    0.01801   -0.02475   -0.03873
 26 Cu    0.01183   -0.01747    0.00173
 27 Cu    0.01714   -0.00282   -0.00438
 28 Cu    0.02377   -0.00222    0.06928
 29 Cu   -0.04861   -0.00731   -0.01415
 30 Cu    0.00078   -0.01465    0.03436
 31 Cu   -0.03213    0.06568   -0.03464
 32 Cu   -0.05921   -0.05795    0.06315
 33 Cu    0.00031    0.07697   -0.11628
 34 Cu   -0.01496    0.03078   -0.03493
 35 Cu   -0.01474   -0.13301    0.05496
 36 N     0.07522    0.38343    0.06687
 37 O     0.22499    0.10486    0.05432
 38 C     0.29808    0.50376    0.25679
 39 N    -0.18599    0.05875   -0.19000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797166    2.746818   17.947147    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079940    1.522003   19.900310    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418058    2.093593   18.923365    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180892    0.431776   17.479689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:23:40  -5.25   +inf  -145.545648    2      1      
iter:   2  23:25:06  -6.24  -4.27  -145.545520    2      1      
iter:   3  23:26:31  -6.80  -4.39  -145.545463    2      1      
iter:   4  23:27:57  -6.10  -4.48  -145.545471    2      1      
iter:   5  23:29:22  -6.61  -4.70  -145.545464    2      1      
iter:   6  23:30:48  -7.21  -4.76  -145.545459    2      1      
iter:   7  23:32:14  -7.18  -5.05  -145.545459    2      1      
iter:   8  23:33:39  -7.22  -5.21  -145.545456    2      1      
iter:   9  23:35:05  -8.02  -5.18  -145.545455    2      1      

Converged after 9 iterations.

Dipole moment: (1.010545, -7.468933, -0.530128) |e|*Ang

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

Kinetic:       -457.636952
Potential:     +336.787952
External:        +0.000000
XC:             -31.288245
Entropy (-ST):   -0.361035
Local:           +6.772307
--------------------------
Free energy:   -145.725973
Extrapolated:  -145.545455

Fermi level: -5.21255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73113    0.22099
  0   207     -5.62984    0.21885
  0   208     -5.52005    0.21241
  0   209     -5.34673    0.17617

  1   206     -5.53508    0.42746
  1   207     -5.31013    0.32279
  1   208     -5.15719    0.16224
  1   209     -4.98287    0.04062



Forces in eV/Ang:
  0 Cu    0.01450    0.00504    0.07979
  1 Cu   -0.00955   -0.03316   -0.16495
  2 Cu    0.00407   -0.00140    0.06275
  3 Cu    0.04145    0.13430    0.09440
  4 Cu   -0.05891    0.08750   -0.02167
  5 Cu    0.04933   -0.06935   -0.11918
  6 Cu    0.00677   -0.00897   -0.01036
  7 Cu   -0.01398    0.01319   -0.03429
  8 Cu    0.05818   -0.08559    0.00499
  9 Cu   -0.12950    0.09567   -0.07681
 10 Cu    0.02036    0.02655   -0.02021
 11 Cu   -0.05881    0.02370    0.09053
 12 Cu    0.07583   -0.00167    0.02740
 13 Cu   -0.00134    0.11415    0.00871
 14 Cu    0.00071   -0.01798   -0.00775
 15 Cu    0.85909   -0.38997   -0.64031
 16 Cu    0.03818    0.05749    0.03211
 17 Cu    0.03742   -0.01198    0.05665
 18 Cu   -0.00963   -0.01561    0.00498
 19 Cu   -0.01213   -0.48206    0.24071
 20 Cu    0.00460    0.00787    0.04772
 21 Cu    0.09966    0.05973   -0.07768
 22 Cu    0.00801    0.01408    0.00520
 23 Cu    0.02622   -0.03758    0.01288
 24 Cu   -0.08891   -0.00898    0.01550
 25 Cu    0.01805   -0.02484   -0.03917
 26 Cu    0.01110   -0.01750    0.00254
 27 Cu    0.01618   -0.00315   -0.00312
 28 Cu    0.02387   -0.00230    0.06742
 29 Cu   -0.04880   -0.00742   -0.01452
 30 Cu    0.00018   -0.01509    0.03516
 31 Cu   -0.03439    0.06536   -0.03341
 32 Cu   -0.05914   -0.05787    0.06128
 33 Cu    0.00019    0.07702   -0.11654
 34 Cu   -0.01549    0.03029   -0.03428
 35 Cu   -0.01559   -0.13380    0.05562
 36 N     0.07376    0.38423    0.05723
 37 O     0.20766    0.07413    0.09463
 38 C     0.31053    0.52138    0.22788
 39 N    -0.21400    0.04850   -0.20191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797150    2.746807   17.946972    ( 0.0000,  0.0000,  0.0000)
  37 O      2.079599    1.521716   19.900303    ( 0.0000,  0.0000,  0.0000)
  38 C      2.418070    2.093620   18.923287    ( 0.0000,  0.0000,  0.0000)
  39 N      1.180494    0.431603   17.479493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:38:38  -5.28   +inf  -145.545761    3      1      
iter:   2  23:40:03  -6.49  -4.26  -145.545707    2      1      
iter:   3  23:41:29  -6.79  -4.34  -145.545635    2      1      
iter:   4  23:42:55  -5.71  -4.44  -145.545473    2      1      
iter:   5  23:44:20  -6.50  -4.83  -145.545474    2      1      
iter:   6  23:45:46  -7.10  -4.90  -145.545479    2      1      
iter:   7  23:47:10  -7.57  -5.10  -145.545478    2      1      

Converged after 7 iterations.

Dipole moment: (1.012503, -7.472006, -0.529802) |e|*Ang

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

Kinetic:       -457.662736
Potential:     +336.816272
External:        +0.000000
XC:             -31.281372
Entropy (-ST):   -0.361007
Local:           +6.762861
--------------------------
Free energy:   -145.725981
Extrapolated:  -145.545478

Fermi level: -5.21187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73045    0.22099
  0   207     -5.62929    0.21885
  0   208     -5.51928    0.21240
  0   209     -5.34606    0.17618

  1   206     -5.53442    0.42746
  1   207     -5.30943    0.32277
  1   208     -5.15651    0.16224
  1   209     -4.98220    0.04062



Forces in eV/Ang:
  0 Cu    0.01454    0.00502    0.08104
  1 Cu   -0.00967   -0.03318   -0.16427
  2 Cu    0.00351   -0.00166    0.06163
  3 Cu    0.03730    0.13286    0.09334
  4 Cu   -0.05897    0.08760   -0.02054
  5 Cu    0.04935   -0.06937   -0.11846
  6 Cu    0.00661   -0.00914   -0.01095
  7 Cu   -0.01423    0.01306   -0.03243
  8 Cu    0.05821   -0.08566    0.00599
  9 Cu   -0.12953    0.09565   -0.07625
 10 Cu    0.02013    0.02639   -0.02127
 11 Cu   -0.05899    0.02390    0.09208
 12 Cu    0.07578   -0.00168    0.02846
 13 Cu   -0.00128    0.11409    0.00936
 14 Cu    0.00095   -0.01791   -0.00851
 15 Cu    0.85863   -0.38889   -0.63725
 16 Cu    0.03812    0.05753    0.03322
 17 Cu    0.03740   -0.01192    0.05732
 18 Cu   -0.00947   -0.01538    0.00442
 19 Cu   -0.01361   -0.48226    0.24041
 20 Cu    0.00466    0.00782    0.04877
 21 Cu    0.09968    0.05976   -0.07700
 22 Cu    0.00826    0.01419    0.00509
 23 Cu    0.02672   -0.03748    0.01443
 24 Cu   -0.08891   -0.00904    0.01649
 25 Cu    0.01809   -0.02489   -0.03851
 26 Cu    0.01131   -0.01770    0.00172
 27 Cu    0.01563   -0.00288   -0.00126
 28 Cu    0.02397   -0.00228    0.06848
 29 Cu   -0.04875   -0.00735   -0.01371
 30 Cu    0.00014   -0.01502    0.03441
 31 Cu   -0.03265    0.06471   -0.03433
 32 Cu   -0.05922   -0.05784    0.06235
 33 Cu    0.00021    0.07705   -0.11583
 34 Cu   -0.01549    0.03037   -0.03566
 35 Cu   -0.01586   -0.13327    0.05566
 36 N     0.07274    0.37562    0.06509
 37 O     0.19838    0.07177    0.08366
 38 C     0.30688    0.51798    0.22828
 39 N    -0.21988    0.04789   -0.20290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.796173    2.746395   17.935588    ( 0.0000,  0.0000,  0.0000)
  37 O      2.053133    1.500063   19.898768    ( 0.0000,  0.0000,  0.0000)
  38 C      2.417208    2.094229   18.917841    ( 0.0000,  0.0000,  0.0000)
  39 N      1.151211    0.420057   17.464707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:34  -2.13   +inf  -145.653755    4      1      
iter:   2  23:55:00  -3.10  -2.69  -145.613657    3      1      
iter:   3  23:56:26  -3.73  -2.81  -145.589217    3      1      
iter:   4  23:57:51  -2.90  -2.88  -145.525206    4      1      
iter:   5  23:59:17  -3.61  -3.07  -145.519982    3      1      
iter:   6  00:00:43  -3.74  -3.14  -145.513671    3      1      
iter:   7  00:02:08  -4.10  -3.37  -145.511357    3      1      
iter:   8  00:03:33  -4.19  -3.48  -145.512337    2      1      
iter:   9  00:04:59  -4.77  -3.64  -145.512232    2      1      
iter:  10  00:06:24  -4.38  -3.65  -145.509152    3      1      
iter:  11  00:07:50  -4.74  -3.81  -145.509202    3      1      
iter:  12  00:09:16  -5.24  -3.82  -145.509279    2      1      
iter:  13  00:10:42  -5.07  -3.80  -145.509750    2      1      
iter:  14  00:12:07  -5.59  -3.82  -145.509453    2      1      
iter:  15  00:13:33  -5.18  -4.06  -145.509069    2      1      
iter:  16  00:14:59  -5.62  -4.17  -145.509054    2      1      
iter:  17  00:16:24  -5.67  -4.17  -145.508982    2      1      
iter:  18  00:17:50  -6.27  -4.30  -145.508987    2      1      
iter:  19  00:19:15  -6.17  -4.38  -145.508939    2      1      
iter:  20  00:20:41  -6.64  -4.46  -145.508928    2      1      
iter:  21  00:22:06  -6.26  -4.46  -145.508962    2      1      
iter:  22  00:23:32  -6.93  -4.72  -145.508961    2      1      
iter:  23  00:24:58  -7.04  -4.75  -145.508951    2      1      
iter:  24  00:26:23  -7.42  -4.93  -145.508959    2      1      

Converged after 24 iterations.

Dipole moment: (1.110199, -7.648432, -0.544375) |e|*Ang

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

Kinetic:       -459.458017
Potential:     +338.217031
External:        +0.000000
XC:             -30.848792
Entropy (-ST):   -0.359208
Local:           +6.760423
--------------------------
Free energy:   -145.688563
Extrapolated:  -145.508959

Fermi level: -5.22680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75092    0.22105
  0   207     -5.64950    0.21903
  0   208     -5.53459    0.21244
  0   209     -5.36366    0.17715

  1   206     -5.55238    0.42795
  1   207     -5.32165    0.32036
  1   208     -5.17169    0.16249
  1   209     -4.99836    0.04108



Forces in eV/Ang:
  0 Cu    0.01437    0.00512    0.08410
  1 Cu   -0.00981   -0.03357   -0.16515
  2 Cu    0.00340   -0.00337    0.05693
  3 Cu   -0.34298   -0.00634   -0.19739
  4 Cu   -0.05892    0.08791   -0.01806
  5 Cu    0.04988   -0.06943   -0.11689
  6 Cu    0.00506   -0.00994   -0.01489
  7 Cu   -0.01472    0.01615   -0.03101
  8 Cu    0.05883   -0.08584    0.00785
  9 Cu   -0.12946    0.09630   -0.07474
 10 Cu    0.01928    0.02724   -0.02793
 11 Cu   -0.05336    0.02366    0.09203
 12 Cu    0.07643   -0.00231    0.02979
 13 Cu   -0.00145    0.11435    0.00906
 14 Cu    0.00224   -0.01670   -0.01328
 15 Cu    0.74320   -0.33687   -0.54735
 16 Cu    0.03825    0.05864    0.03488
 17 Cu    0.03735   -0.01201    0.05736
 18 Cu   -0.00705   -0.01589    0.00107
 19 Cu   -0.04578   -0.48353    0.19953
 20 Cu    0.00476    0.00776    0.05028
 21 Cu    0.09918    0.05931   -0.07679
 22 Cu    0.00861    0.01641    0.00467
 23 Cu    0.02549   -0.03481    0.01536
 24 Cu   -0.08937   -0.00914    0.01878
 25 Cu    0.01834   -0.02440   -0.03791
 26 Cu    0.00953   -0.01755   -0.00053
 27 Cu    0.00541   -0.00375   -0.00283
 28 Cu    0.02349   -0.00207    0.07044
 29 Cu   -0.04864   -0.00783   -0.01355
 30 Cu   -0.00069   -0.01621    0.02800
 31 Cu    0.00757    0.04756   -0.08646
 32 Cu   -0.05966   -0.05885    0.06433
 33 Cu    0.00099    0.07758   -0.11587
 34 Cu   -0.01805    0.02839   -0.04613
 35 Cu   -0.01998   -0.11956    0.03919
 36 N    -0.01419    0.14364    0.51336
 37 O     0.90296    1.05302   -1.32961
 38 C    -0.19754   -0.20347    1.28120
 39 N     0.40701    0.33402    0.00196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.797008    2.746819   17.946830    ( 0.0000,  0.0000,  0.0000)
  37 O      2.078550    1.521355   19.900039    ( 0.0000,  0.0000,  0.0000)
  38 C      2.417633    2.093537   18.923222    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179513    0.431982   17.479358    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:33:53  -2.18   +inf  -145.693290    33     1      
iter:   2  00:35:19  -3.16  -2.69  -145.644833    3      1      
iter:   3  00:36:45  -3.76  -2.82  -145.616977    3      1      
iter:   4  00:38:11  -2.93  -2.89  -145.563610    4      1      
iter:   5  00:39:36  -3.58  -3.05  -145.555886    3      1      
iter:   6  00:41:02  -3.91  -3.16  -145.548755    3      1      
iter:   7  00:42:28  -4.01  -3.38  -145.548229    3      1      
iter:   8  00:43:53  -4.40  -3.52  -145.547202    3      1      
iter:   9  00:45:18  -5.06  -3.65  -145.547022    2      1      
iter:  10  00:46:44  -4.35  -3.67  -145.545659    3      1      
iter:  11  00:48:09  -4.85  -3.81  -145.545865    2      1      
iter:  12  00:49:34  -5.45  -3.86  -145.545634    2      1      
iter:  13  00:51:00  -4.90  -3.87  -145.545943    2      1      
iter:  14  00:52:25  -6.01  -4.02  -145.545794    2      1      
iter:  15  00:53:51  -6.00  -4.06  -145.545544    2      1      
iter:  16  00:55:16  -5.37  -4.17  -145.545246    2      1      
iter:  17  00:56:42  -5.66  -4.37  -145.545212    2      1      
iter:  18  00:58:08  -6.03  -4.42  -145.545211    2      1      
iter:  19  00:59:33  -6.41  -4.46  -145.545229    2      1      
iter:  20  01:00:58  -7.06  -4.51  -145.545234    2      1      
iter:  21  01:02:24  -6.79  -4.53  -145.545239    2      1      
iter:  22  01:03:49  -6.55  -4.58  -145.545247    2      1      
iter:  23  01:05:14  -6.90  -4.62  -145.545252    2      1      
iter:  24  01:06:39  -6.75  -4.65  -145.545265    2      1      
iter:  25  01:08:02  -7.19  -4.70  -145.545276    2      1      
iter:  26  01:09:25  -6.78  -4.74  -145.545237    2      1      
iter:  27  01:10:48  -7.34  -4.98  -145.545229    2      1      
iter:  28  01:12:11  -8.13  -5.03  -145.545230    1      1      

Converged after 28 iterations.

Dipole moment: (1.008309, -7.465396, -0.530002) |e|*Ang

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

Kinetic:       -457.533063
Potential:     +336.686763
External:        +0.000000
XC:             -31.291962
Entropy (-ST):   -0.361028
Local:           +6.773547
--------------------------
Free energy:   -145.725744
Extrapolated:  -145.545230

Fermi level: -5.21186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73051    0.22099
  0   207     -5.62931    0.21886
  0   208     -5.51923    0.21240
  0   209     -5.34606    0.17618

  1   206     -5.53436    0.42745
  1   207     -5.30931    0.32268
  1   208     -5.15657    0.16231
  1   209     -4.98227    0.04065



Forces in eV/Ang:
  0 Cu    0.01455    0.00503    0.08175
  1 Cu   -0.00958   -0.03322   -0.16506
  2 Cu    0.00333   -0.00128    0.06115
  3 Cu    0.03309    0.13064    0.08799
  4 Cu   -0.05889    0.08759   -0.01958
  5 Cu    0.04917   -0.06913   -0.11920
  6 Cu    0.00654   -0.00893   -0.01116
  7 Cu   -0.01496    0.01418   -0.03384
  8 Cu    0.05822   -0.08560    0.00695
  9 Cu   -0.12938    0.09549   -0.07683
 10 Cu    0.02071    0.02601   -0.02180
 11 Cu   -0.05831    0.02303    0.09121
 12 Cu    0.07578   -0.00172    0.02934
 13 Cu   -0.00124    0.11405    0.00869
 14 Cu    0.00093   -0.01823   -0.00871
 15 Cu    0.84922   -0.38558   -0.63081
 16 Cu    0.03812    0.05752    0.03399
 17 Cu    0.03748   -0.01191    0.05645
 18 Cu   -0.00991   -0.01548    0.00392
 19 Cu   -0.01276   -0.48211    0.24047
 20 Cu    0.00463    0.00783    0.04971
 21 Cu    0.09949    0.05973   -0.07775
 22 Cu    0.00780    0.01403    0.00444
 23 Cu    0.02596   -0.03727    0.01367
 24 Cu   -0.08891   -0.00908    0.01747
 25 Cu    0.01795   -0.02479   -0.03919
 26 Cu    0.01151   -0.01753    0.00145
 27 Cu    0.01430   -0.00279   -0.00250
 28 Cu    0.02389   -0.00226    0.06939
 29 Cu   -0.04867   -0.00732   -0.01436
 30 Cu    0.00063   -0.01492    0.03418
 31 Cu   -0.03357    0.06435   -0.03315
 32 Cu   -0.05920   -0.05786    0.06317
 33 Cu    0.00027    0.07694   -0.11664
 34 Cu   -0.01547    0.03061   -0.03559
 35 Cu   -0.01598   -0.13412    0.05533
 36 N     0.07305    0.36860    0.08713
 37 O     0.21963    0.09523    0.06572
 38 C     0.30445    0.51348    0.23311
 39 N    -0.18438    0.05058   -0.19597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.796949    2.746755   17.947055    ( 0.0000,  0.0000,  0.0000)
  37 O      2.078152    1.521145   19.899954    ( 0.0000,  0.0000,  0.0000)
  38 C      2.417355    2.093379   18.923196    ( 0.0000,  0.0000,  0.0000)
  39 N      1.179536    0.431872   17.479129    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:44  -5.63   +inf  -145.545209    2      1      
iter:   2  01:17:10  -6.70  -4.58  -145.545135    2      1      
iter:   3  01:18:36  -6.69  -4.61  -145.545027    2      1      
iter:   4  01:20:01  -6.49  -4.75  -145.544994    1      1      
iter:   5  01:21:27  -7.48  -5.00  -145.544996    1      1      

Converged after 5 iterations.

Dipole moment: (1.009672, -7.467559, -0.529718) |e|*Ang

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

Kinetic:       -457.848302
Potential:     +336.977142
External:        +0.000000
XC:             -31.260853
Entropy (-ST):   -0.360984
Local:           +6.767508
--------------------------
Free energy:   -145.725488
Extrapolated:  -145.544996

Fermi level: -5.21217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73080    0.22099
  0   207     -5.62968    0.21886
  0   208     -5.51954    0.21240
  0   209     -5.34645    0.17621

  1   206     -5.53478    0.42747
  1   207     -5.30960    0.32265
  1   208     -5.15688    0.16230
  1   209     -4.98259    0.04065


