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

User:   hao@node488.cluster
Date:   Sun Jun 27 16:27:07 2021
Arch:   x86_64
Pid:    45132
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

H-setup:
  name: Hydrogen
  id: ea3f9156a1dc40d47a60fdce8f8bd75d
  Z: 1
  valence: 1
  core: 0
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz
  cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
  valence states:
                energy  radius
    1s(1.00)    -6.572   0.476
    *s          20.639   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

Reference energy: -1627041.631307

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: 84.49 MiB
  Calculator: 444.40 MiB
    Density: 19.20 MiB
      Arrays: 3.55 MiB
      Localized functions: 14.32 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: 421.80 MiB
      Arrays psit_nG: 338.67 MiB
      Eigensolver: 78.99 MiB
      Projections: 1.73 MiB
      Projectors: 2.41 MiB

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

Number of atoms: 42
Number of atomic orbitals: 342
Number of bands in calculation: 255
Bands to converge: occupied states only
Number of valence electrons: 418

... initialized

Initializing position-dependent things.

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

                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                 N  C H                    
                      N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580275    3.157936   17.586172    ( 0.0000,  0.0000,  0.0000)
  37 O      3.553495    0.923999   20.289907    ( 0.0000,  0.0000,  0.0000)
  38 C      2.551616    0.357720   20.040157    ( 0.0000,  0.0000,  0.0000)
  39 N      1.461080   -0.192702   19.917414    ( 0.0000,  0.0000,  0.0000)
  40 H      1.167662   -0.517790   18.997841    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618815    3.176679   18.607656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:29:57  +1.05   +inf  -186.006582    4      1      
iter:   2  16:32:06  -0.31  -1.20  -182.649537    34     1      
iter:   3  16:34:14  -0.95  -1.21  -171.949995    35     1      
iter:   4  16:36:22  -0.31  -1.28  -155.550336    35     1      
iter:   5  16:38:31  -1.37  -1.61  -155.664360    5      1      
iter:   6  16:40:39  -1.78  -1.64  -155.477856    32     1      
iter:   7  16:42:46  -1.30  -1.71  -154.994125    32     1      
iter:   8  16:44:54  -2.21  -1.91  -154.851157    4      1      
iter:   9  16:47:01  -1.66  -1.91  -155.302267    3      1      
iter:  10  16:49:09  -1.49  -1.90  -154.831076    4      1      
iter:  11  16:51:18  -2.30  -2.18  -154.588100    4      1      
iter:  12  16:53:26  -2.06  -2.32  -154.579556    4      1      
iter:  13  16:55:34  -1.77  -2.24  -154.712968    3      1      
iter:  14  16:57:42  -2.63  -2.60  -154.729805    3      1      
iter:  15  16:59:50  -2.90  -2.63  -154.479206    3      1      
iter:  16  17:01:57  -2.76  -2.73  -154.425275    4      1      
iter:  17  17:04:05  -3.07  -2.80  -154.382373    3      1      
iter:  18  17:06:13  -3.83  -2.83  -154.377077    3      1      
iter:  19  17:08:21  -4.08  -2.87  -154.373635    3      1      
iter:  20  17:10:29  -3.32  -2.90  -154.363705    3      1      
iter:  21  17:12:38  -3.13  -3.00  -154.375657    3      1      
iter:  22  17:14:45  -3.97  -3.22  -154.370603    3      1      
iter:  23  17:16:53  -4.20  -3.30  -154.359382    3      1      
iter:  24  17:19:00  -4.93  -3.41  -154.358891    3      1      
iter:  25  17:21:09  -4.96  -3.39  -154.356252    3      1      
iter:  26  17:23:16  -5.07  -3.37  -154.354643    2      1      
iter:  27  17:25:24  -4.78  -3.39  -154.352514    3      1      
iter:  28  17:27:32  -4.52  -3.41  -154.351317    3      1      
iter:  29  17:29:40  -4.35  -3.50  -154.351697    2      1      
iter:  30  17:31:48  -5.20  -3.62  -154.351705    3      1      
iter:  31  17:33:56  -4.56  -3.66  -154.351788    3      1      
iter:  32  17:36:05  -5.40  -3.75  -154.351699    3      1      
iter:  33  17:38:12  -5.18  -3.86  -154.351195    3      1      
iter:  34  17:40:19  -5.34  -3.90  -154.351205    2      1      
iter:  35  17:42:27  -5.43  -3.91  -154.351321    3      1      
iter:  36  17:44:35  -5.50  -4.07  -154.351465    3      1      
iter:  37  17:46:43  -6.73  -4.10  -154.351405    2      1      
iter:  38  17:48:50  -5.92  -4.10  -154.351275    2      1      
iter:  39  17:50:58  -5.94  -4.20  -154.351257    2      1      
iter:  40  17:53:06  -6.63  -4.55  -154.351274    2      1      
iter:  41  17:55:14  -6.45  -4.57  -154.351227    2      1      
iter:  42  17:57:22  -7.18  -4.67  -154.351239    2      1      
iter:  43  17:59:29  -6.84  -4.79  -154.351218    2      1      
iter:  44  18:01:36  -6.89  -4.82  -154.351211    2      1      
iter:  45  18:03:43  -7.75  -4.87  -154.351211    2      1      

Converged after 45 iterations.

Dipole moment: (-11.177506, -7.146801, -0.324081) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -450.899962
Potential:     +327.630686
External:        +0.000000
XC:             -37.738569
Entropy (-ST):   -0.327597
Local:           +6.820432
--------------------------
Free energy:   -154.515010
Extrapolated:  -154.351211

Fermi level: -4.97973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72410    0.22209
  0   208     -5.29728    0.21331
  0   209     -5.27807    0.21152
  0   210     -5.25825    0.20931

  1   207     -5.31985    0.43011
  1   208     -5.09222    0.33551
  1   209     -5.02488    0.27155
  1   210     -4.71826    0.03031



Forces in eV/Ang:
  0 Cu   -0.00585    0.00707    0.04975
  1 Cu   -0.04435    0.01087   -0.15108
  2 Cu    0.00966    0.00945   -0.00088
  3 Cu    0.00266    0.00154   -0.01590
  4 Cu   -0.04324    0.05983   -0.00366
  5 Cu    0.04294   -0.10017   -0.12700
  6 Cu   -0.00072   -0.00341    0.00390
  7 Cu    0.01069   -0.00943    0.01590
  8 Cu    0.07184   -0.05630   -0.00412
  9 Cu   -0.08310    0.09683   -0.12862
 10 Cu    0.00076   -0.00275   -0.01595
 11 Cu   -0.01508    0.00829    0.00620
 12 Cu    0.08415   -0.03227   -0.00860
 13 Cu    0.00987    0.09620    0.01422
 14 Cu   -0.00194   -0.00564   -0.00153
 15 Cu   -0.01044   -0.00768   -0.04261
 16 Cu    0.03938    0.06523    0.07098
 17 Cu    0.04509    0.00442   -0.01325
 18 Cu   -0.00008   -0.00440   -0.00186
 19 Cu    0.01876    0.00542    0.07030
 20 Cu   -0.03451    0.01844    0.03909
 21 Cu    0.12099    0.07902   -0.08083
 22 Cu    0.00699    0.00129    0.00374
 23 Cu    0.00646   -0.00221   -0.00046
 24 Cu   -0.07745    0.00988    0.00163
 25 Cu    0.06763   -0.00138    0.00286
 26 Cu   -0.00511   -0.01095    0.00706
 27 Cu    0.00663    0.00623    0.00421
 28 Cu    0.00412   -0.00356    0.11285
 29 Cu   -0.00908    0.00232    0.01319
 30 Cu   -0.00022   -0.00490   -0.00593
 31 Cu   -0.01786    0.01480   -0.00099
 32 Cu   -0.03676   -0.07038    0.07649
 33 Cu    0.00298    0.11361   -0.14000
 34 Cu   -0.00913    0.00200   -0.01024
 35 Cu    0.01428    0.02482   -0.03807
 36 N    -0.04209   -0.02266   -0.00951
 37 O     0.07106    0.02288    0.12032
 38 C    -0.28450    0.00519    0.00637
 39 N     0.13869   -0.11119    0.07015
 40 H    -0.11341   -0.03332   -0.00876
 41 H     0.00714   -0.01200    0.00980

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                 N  C H                    
                      N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579668    3.157616   17.586044    ( 0.0000,  0.0000,  0.0000)
  37 O      3.555396    0.924633   20.291613    ( 0.0000,  0.0000,  0.0000)
  38 C      2.548668    0.357942   20.039949    ( 0.0000,  0.0000,  0.0000)
  39 N      1.464530   -0.194267   19.917452    ( 0.0000,  0.0000,  0.0000)
  40 H      1.167193   -0.518742   18.998410    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618834    3.176550   18.607804    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:12  -3.77   +inf  -154.354832    3      1      
iter:   2  18:11:20  -4.60  -3.64  -154.354270    3      1      
iter:   3  18:13:28  -4.22  -3.70  -154.352167    3      1      
iter:   4  18:15:36  -5.30  -3.72  -154.351800    3      1      
iter:   5  18:17:44  -5.57  -3.92  -154.351684    3      1      
iter:   6  18:19:52  -5.42  -4.05  -154.351582    3      1      
iter:   7  18:22:00  -5.71  -4.11  -154.351632    2      1      
iter:   8  18:24:08  -5.63  -4.04  -154.351534    3      1      
iter:   9  18:26:16  -6.09  -4.53  -154.351533    2      1      
iter:  10  18:28:24  -6.76  -4.60  -154.351512    2      1      
iter:  11  18:30:32  -6.56  -4.66  -154.351464    2      1      
iter:  12  18:32:41  -6.72  -4.82  -154.351452    2      1      
iter:  13  18:34:49  -7.29  -4.86  -154.351450    2      1      
iter:  14  18:36:57  -7.65  -4.91  -154.351449    2      1      

Converged after 14 iterations.

Dipole moment: (-11.215366, -7.098208, -0.328321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.580567
Potential:     +328.256413
External:        +0.000000
XC:             -37.695895
Entropy (-ST):   -0.327557
Local:           +6.832380
--------------------------
Free energy:   -154.515228
Extrapolated:  -154.351449

Fermi level: -4.98427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72875    0.22209
  0   208     -5.30192    0.21332
  0   209     -5.28244    0.21150
  0   210     -5.26272    0.20930

  1   207     -5.32444    0.43011
  1   208     -5.09677    0.33551
  1   209     -5.02937    0.27149
  1   210     -4.72279    0.03031



Forces in eV/Ang:
  0 Cu   -0.00588    0.00704    0.05074
  1 Cu   -0.04421    0.01104   -0.14990
  2 Cu    0.00856    0.00929   -0.00092
  3 Cu    0.00279    0.00140   -0.01705
  4 Cu   -0.04329    0.05975   -0.00261
  5 Cu    0.04312   -0.10000   -0.12606
  6 Cu   -0.00070   -0.00319    0.00363
  7 Cu    0.01059   -0.00916    0.01560
  8 Cu    0.07182   -0.05625   -0.00288
  9 Cu   -0.08297    0.09678   -0.12691
 10 Cu    0.00130   -0.00306   -0.01655
 11 Cu   -0.01464    0.00845    0.00388
 12 Cu    0.08411   -0.03233   -0.00733
 13 Cu    0.00975    0.09623    0.01526
 14 Cu   -0.00147   -0.00633   -0.00129
 15 Cu   -0.00952   -0.00823   -0.04526
 16 Cu    0.03933    0.06513    0.07210
 17 Cu    0.04503    0.00442   -0.01260
 18 Cu   -0.00079   -0.00373   -0.00164
 19 Cu    0.01430    0.00197    0.06622
 20 Cu   -0.03458    0.01848    0.04030
 21 Cu    0.12096    0.07881   -0.07989
 22 Cu    0.00702    0.00129    0.00368
 23 Cu    0.00564   -0.00144   -0.00163
 24 Cu   -0.07735    0.00996    0.00277
 25 Cu    0.06762   -0.00138    0.00461
 26 Cu   -0.00433   -0.01162    0.00737
 27 Cu    0.00568    0.00620    0.00546
 28 Cu    0.00421   -0.00358    0.11401
 29 Cu   -0.00916    0.00241    0.01431
 30 Cu    0.00035   -0.00495   -0.00551
 31 Cu   -0.01795    0.01459    0.00055
 32 Cu   -0.03666   -0.07027    0.07764
 33 Cu    0.00292    0.11345   -0.13881
 34 Cu   -0.00975    0.00305   -0.01029
 35 Cu    0.01494    0.02434   -0.03775
 36 N    -0.02343   -0.01165    0.00312
 37 O    -0.27820   -0.16160    0.02390
 38 C     0.37152    0.32455    0.14564
 39 N    -0.14784   -0.23414   -0.01018
 40 H    -0.12391   -0.03129    0.01682
 41 H     0.00731   -0.01417    0.00105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                 N  C H                    
                      N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578885    3.157216   17.585969    ( 0.0000,  0.0000,  0.0000)
  37 O      3.554799    0.923734   20.293360    ( 0.0000,  0.0000,  0.0000)
  38 C      2.550663    0.361594   20.041069    ( 0.0000,  0.0000,  0.0000)
  39 N      1.467041   -0.198058   19.916731    ( 0.0000,  0.0000,  0.0000)
  40 H      1.166279   -0.520228   18.999555    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618869    3.176319   18.607949    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:24  -3.78   +inf  -154.354563    3      1      
iter:   2  19:08:31  -4.56  -3.74  -154.354377    2      1      
iter:   3  19:10:39  -4.76  -3.79  -154.353650    3      1      
iter:   4  19:12:47  -4.98  -3.93  -154.353367    3      1      
iter:   5  19:14:54  -5.63  -4.04  -154.353359    2      1      
iter:   6  19:17:02  -6.32  -4.04  -154.353356    2      1      
iter:   7  19:19:10  -5.50  -4.11  -154.353300    3      1      
iter:   8  19:21:18  -6.02  -4.18  -154.353279    3      1      
iter:   9  19:23:26  -5.84  -4.23  -154.353229    3      1      
iter:  10  19:25:34  -6.38  -4.52  -154.353209    2      1      
iter:  11  19:27:42  -6.96  -4.55  -154.353197    2      1      
iter:  12  19:29:50  -6.40  -4.59  -154.353168    2      1      
iter:  13  19:31:59  -6.75  -4.72  -154.353164    2      1      
iter:  14  19:34:06  -7.57  -4.76  -154.353165    1      1      

Converged after 14 iterations.

Dipole moment: (-11.285256, -6.965728, -0.325072) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.512716
Potential:     +328.209574
External:        +0.000000
XC:             -37.731080
Entropy (-ST):   -0.327551
Local:           +6.844832
--------------------------
Free energy:   -154.516940
Extrapolated:  -154.353165

Fermi level: -4.98073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72502    0.22209
  0   208     -5.29811    0.21330
  0   209     -5.27877    0.21149
  0   210     -5.25885    0.20926

  1   207     -5.32093    0.43012
  1   208     -5.09308    0.33540
  1   209     -5.02599    0.27167
  1   210     -4.71912    0.03027



Forces in eV/Ang:
  0 Cu   -0.00598    0.00696    0.04937
  1 Cu   -0.04438    0.01094   -0.15127
  2 Cu    0.00855    0.00917   -0.00077
  3 Cu    0.00078    0.00219   -0.01902
  4 Cu   -0.04347    0.05971   -0.00400
  5 Cu    0.04294   -0.10002   -0.12741
  6 Cu   -0.00083   -0.00325    0.00343
  7 Cu    0.00863   -0.00974    0.01693
  8 Cu    0.07190   -0.05629   -0.00440
  9 Cu   -0.08304    0.09676   -0.12769
 10 Cu    0.00096   -0.00307   -0.01649
 11 Cu   -0.01475    0.00631    0.00206
 12 Cu    0.08421   -0.03239   -0.00883
 13 Cu    0.00984    0.09611    0.01401
 14 Cu   -0.00136   -0.00660   -0.00211
 15 Cu   -0.00802   -0.00842   -0.04632
 16 Cu    0.03926    0.06513    0.07070
 17 Cu    0.04507    0.00445   -0.01380
 18 Cu   -0.00089   -0.00353   -0.00285
 19 Cu    0.00912   -0.00148    0.06339
 20 Cu   -0.03462    0.01856    0.03883
 21 Cu    0.12083    0.07891   -0.08114
 22 Cu    0.00706    0.00127    0.00366
 23 Cu    0.00527   -0.00027   -0.00218
 24 Cu   -0.07729    0.01005    0.00172
 25 Cu    0.06772   -0.00136    0.00381
 26 Cu   -0.00425   -0.01148    0.00671
 27 Cu    0.00572    0.00692    0.00446
 28 Cu    0.00448   -0.00372    0.11271
 29 Cu   -0.00905    0.00242    0.01315
 30 Cu    0.00052   -0.00469   -0.00558
 31 Cu   -0.01719    0.01542   -0.00107
 32 Cu   -0.03670   -0.07007    0.07647
 33 Cu    0.00299    0.11354   -0.13998
 34 Cu   -0.00948    0.00289   -0.01048
 35 Cu    0.01482    0.02302   -0.03681
 36 N     0.00736    0.00023    0.02772
 37 O     0.04502    0.04439    0.10710
 38 C    -0.14853   -0.01683    0.00183
 39 N     0.12564    0.00649    0.11725
 40 H    -0.11940   -0.03760   -0.03631
 41 H     0.00467   -0.01253   -0.01350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                 N  C H                    
                      N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578276    3.156855   17.586310    ( 0.0000,  0.0000,  0.0000)
  37 O      3.555821    0.923905   20.296520    ( 0.0000,  0.0000,  0.0000)
  38 C      2.551176    0.364715   20.041795    ( 0.0000,  0.0000,  0.0000)
  39 N      1.472573   -0.201349   19.916925    ( 0.0000,  0.0000,  0.0000)
  40 H      1.164783   -0.522566   19.000689    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618888    3.175969   18.607892    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:57:33  -3.66   +inf  -154.355274    3      1      
iter:   2  19:59:42  -4.41  -3.73  -154.355016    2      1      
iter:   3  20:01:50  -4.87  -3.88  -154.354730    3      1      
iter:   4  20:03:58  -4.95  -4.01  -154.354489    3      1      
iter:   5  20:06:06  -5.43  -4.15  -154.354493    2      1      
iter:   6  20:08:14  -5.81  -4.14  -154.354444    2      1      
iter:   7  20:10:22  -5.60  -4.37  -154.354402    3      1      
iter:   8  20:12:31  -6.22  -4.45  -154.354389    2      1      
iter:   9  20:14:39  -5.98  -4.50  -154.354422    2      1      
iter:  10  20:16:48  -6.62  -4.54  -154.354410    2      1      
iter:  11  20:18:56  -7.12  -4.57  -154.354395    2      1      
iter:  12  20:21:04  -6.42  -4.63  -154.354376    2      1      
iter:  13  20:23:12  -7.01  -4.80  -154.354375    2      1      
iter:  14  20:25:20  -7.37  -4.91  -154.354375    2      1      
iter:  15  20:27:27  -7.18  -4.92  -154.354377    2      1      
iter:  16  20:29:35  -7.44  -4.95  -154.354375    2      1      

Converged after 16 iterations.

Dipole moment: (-11.353033, -6.850572, -0.326744) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.303321
Potential:     +328.045823
External:        +0.000000
XC:             -37.769451
Entropy (-ST):   -0.327540
Local:           +6.836344
--------------------------
Free energy:   -154.518145
Extrapolated:  -154.354375

Fermi level: -4.98292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72710    0.22209
  0   208     -5.30053    0.21332
  0   209     -5.28113    0.21150
  0   210     -5.26118    0.20927

  1   207     -5.32304    0.43011
  1   208     -5.09527    0.33540
  1   209     -5.02810    0.27159
  1   210     -4.72138    0.03029



Forces in eV/Ang:
  0 Cu   -0.00586    0.00696    0.04876
  1 Cu   -0.04411    0.01126   -0.15077
  2 Cu    0.00939    0.00946   -0.00109
  3 Cu    0.00252    0.00152   -0.01540
  4 Cu   -0.04333    0.05982   -0.00460
  5 Cu    0.04350   -0.10001   -0.12687
  6 Cu   -0.00053   -0.00341    0.00318
  7 Cu    0.01044   -0.00892    0.01815
  8 Cu    0.07168   -0.05633   -0.00489
  9 Cu   -0.08303    0.09677   -0.12783
 10 Cu    0.00087   -0.00282   -0.01676
 11 Cu   -0.01516    0.00743    0.00513
 12 Cu    0.08412   -0.03219   -0.00925
 13 Cu    0.00943    0.09643    0.01437
 14 Cu   -0.00223   -0.00550   -0.00115
 15 Cu   -0.00946   -0.00763   -0.04282
 16 Cu    0.03943    0.06520    0.07040
 17 Cu    0.04487    0.00439   -0.01329
 18 Cu   -0.00011   -0.00441   -0.00158
 19 Cu    0.00856   -0.00168    0.06449
 20 Cu   -0.03441    0.01841    0.03843
 21 Cu    0.12103    0.07843   -0.08074
 22 Cu    0.00689    0.00104    0.00335
 23 Cu    0.00636   -0.00175    0.00048
 24 Cu   -0.07738    0.00991    0.00083
 25 Cu    0.06782   -0.00135    0.00367
 26 Cu   -0.00443   -0.01111    0.00650
 27 Cu    0.00566    0.00593    0.00696
 28 Cu    0.00414   -0.00353    0.11222
 29 Cu   -0.00940    0.00259    0.01348
 30 Cu   -0.00053   -0.00495   -0.00519
 31 Cu   -0.02243    0.01764    0.00237
 32 Cu   -0.03667   -0.07033    0.07591
 33 Cu    0.00296    0.11328   -0.13961
 34 Cu   -0.00914    0.00242   -0.01073
 35 Cu    0.01470    0.01666   -0.03189
 36 N     0.01727    0.01015   -0.00244
 37 O     0.06635    0.08488    0.09664
 38 C    -0.08522   -0.06152   -0.00125
 39 N     0.13311   -0.01480    0.05653
 40 H    -0.09492   -0.01045    0.01067
 41 H     0.00468   -0.01256    0.00345

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                 N  C H                    
                      N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577233    3.156308   17.586547    ( 0.0000,  0.0000,  0.0000)
  37 O      3.557677    0.924964   20.303914    ( 0.0000,  0.0000,  0.0000)
  38 C      2.554502    0.371508   20.043896    ( 0.0000,  0.0000,  0.0000)
  39 N      1.484929   -0.209734   19.916700    ( 0.0000,  0.0000,  0.0000)
  40 H      1.160777   -0.527326   19.004069    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618990    3.175064   18.608068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:42:54  -2.98   +inf  -154.357446    4      1      
iter:   2  20:45:01  -3.74  -3.59  -154.357602    3      1      
iter:   3  20:47:08  -4.25  -3.70  -154.357526    3      1      
iter:   4  20:49:15  -4.35  -3.76  -154.357082    3      1      
iter:   5  20:51:23  -4.71  -3.86  -154.357176    3      1      
iter:   6  20:53:31  -5.06  -3.81  -154.356798    3      1      
iter:   7  20:55:37  -4.99  -4.14  -154.356807    3      1      
iter:   8  20:57:45  -5.74  -4.13  -154.356730    3      1      
iter:   9  20:59:52  -5.87  -4.27  -154.356743    2      1      
iter:  10  21:01:59  -5.84  -4.33  -154.356778    3      1      
iter:  11  21:04:06  -5.87  -4.41  -154.356835    3      1      
iter:  12  21:06:13  -6.48  -4.59  -154.356820    2      1      
iter:  13  21:08:20  -6.43  -4.60  -154.356747    2      1      
iter:  14  21:10:26  -6.40  -4.60  -154.356707    2      1      
iter:  15  21:12:33  -7.12  -4.68  -154.356705    2      1      
iter:  16  21:14:40  -7.19  -4.76  -154.356704    2      1      
iter:  17  21:16:47  -7.24  -5.03  -154.356705    2      1      
iter:  18  21:18:46  -8.10  -5.10  -154.356708    2      1      

Converged after 18 iterations.

Dipole moment: (-11.498529, -6.596577, -0.328527) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.069330
Potential:     +327.873910
External:        +0.000000
XC:             -37.834342
Entropy (-ST):   -0.327550
Local:           +6.836830
--------------------------
Free energy:   -154.520483
Extrapolated:  -154.356708

Fermi level: -4.98460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72859    0.22209
  0   208     -5.30210    0.21331
  0   209     -5.28261    0.21148
  0   210     -5.26235    0.20921

  1   207     -5.32468    0.43010
  1   208     -5.09667    0.33516
  1   209     -5.03002    0.27184
  1   210     -4.72300    0.03027



Forces in eV/Ang:
  0 Cu   -0.00604    0.00696    0.05055
  1 Cu   -0.04363    0.01144   -0.15026
  2 Cu    0.01060    0.01011   -0.00235
  3 Cu    0.00376    0.00087   -0.01589
  4 Cu   -0.04342    0.05959   -0.00279
  5 Cu    0.04394   -0.09974   -0.12631
  6 Cu   -0.00054   -0.00262    0.00255
  7 Cu    0.01108   -0.00742    0.01793
  8 Cu    0.07127   -0.05647   -0.00304
  9 Cu   -0.08312    0.09681   -0.12725
 10 Cu    0.00162   -0.00311   -0.01721
 11 Cu   -0.01420    0.00826    0.00518
 12 Cu    0.08414   -0.03194   -0.00728
 13 Cu    0.00916    0.09685    0.01481
 14 Cu   -0.00276   -0.00538   -0.00237
 15 Cu   -0.01007   -0.00865   -0.04162
 16 Cu    0.03962    0.06524    0.07252
 17 Cu    0.04502    0.00435   -0.01263
 18 Cu   -0.00005   -0.00482   -0.00265
 19 Cu    0.00372   -0.00476    0.06167
 20 Cu   -0.03416    0.01838    0.04034
 21 Cu    0.12118    0.07803   -0.08029
 22 Cu    0.00593    0.00055    0.00279
 23 Cu    0.00590   -0.00186    0.00115
 24 Cu   -0.07724    0.00997    0.00238
 25 Cu    0.06765   -0.00144    0.00400
 26 Cu   -0.00505   -0.01046    0.00515
 27 Cu    0.00487    0.00503    0.00680
 28 Cu    0.00405   -0.00336    0.11413
 29 Cu   -0.00999    0.00276    0.01383
 30 Cu   -0.00077   -0.00491   -0.00695
 31 Cu   -0.02491    0.01876    0.00268
 32 Cu   -0.03652   -0.07046    0.07788
 33 Cu    0.00299    0.11277   -0.13928
 34 Cu   -0.00894    0.00134   -0.01191
 35 Cu    0.01458    0.01295   -0.02880
 36 N     0.04400    0.02430    0.00082
 37 O     0.27825    0.26530    0.12260
 38 C    -0.28351   -0.30775   -0.08669
 39 N     0.21091   -0.02037    0.02546
 40 H    -0.04991    0.02858    0.05561
 41 H     0.00267   -0.01172    0.00386

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                 N  C H                    
                      N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577085    3.156240   17.586844    ( 0.0000,  0.0000,  0.0000)
  37 O      3.563035    0.929646   20.311408    ( 0.0000,  0.0000,  0.0000)
  38 C      2.553593    0.372530   20.044345    ( 0.0000,  0.0000,  0.0000)
  39 N      1.497319   -0.217029   19.916690    ( 0.0000,  0.0000,  0.0000)
  40 H      1.157012   -0.530628   19.007654    ( 0.0000,  0.0000,  0.0000)
  41 H      2.619101    3.174184   18.608214    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:40:22  -2.94   +inf  -154.371785    3      1      
iter:   2  21:42:30  -3.77  -3.33  -154.369950    3      1      
iter:   3  21:44:38  -3.76  -3.44  -154.362635    3      1      
iter:   4  21:46:46  -4.07  -3.46  -154.360679    3      1      
iter:   5  21:48:53  -4.68  -3.79  -154.360614    2      1      
iter:   6  21:51:00  -5.03  -3.79  -154.360721    3      1      
iter:   7  21:53:07  -4.75  -3.71  -154.360344    3      1      
iter:   8  21:55:15  -5.37  -3.81  -154.360178    3      1      
iter:   9  21:57:22  -5.16  -3.90  -154.359898    3      1      
iter:  10  21:59:29  -5.55  -4.34  -154.359894    2      1      
iter:  11  22:01:36  -6.43  -4.40  -154.359875    2      1      
iter:  12  22:03:43  -5.88  -4.41  -154.359859    2      1      
iter:  13  22:05:50  -5.96  -4.44  -154.359878    2      1      
iter:  14  22:07:57  -6.80  -4.65  -154.359878    2      1      
iter:  15  22:10:03  -7.15  -4.65  -154.359882    2      1      
iter:  16  22:12:11  -7.07  -4.63  -154.359887    2      1      
iter:  17  22:14:15  -6.62  -4.64  -154.359876    2      1      
iter:  18  22:16:20  -6.21  -4.68  -154.359885    2      1      
iter:  19  22:18:19  -6.78  -4.75  -154.359872    2      1      
iter:  20  22:20:16  -7.43  -4.72  -154.359870    2      1      

Converged after 20 iterations.

Dipole moment: (-11.603430, -6.447729, -0.336056) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.521097
Potential:     +328.266090
External:        +0.000000
XC:             -37.764381
Entropy (-ST):   -0.327502
Local:           +6.823269
--------------------------
Free energy:   -154.523620
Extrapolated:  -154.359870

Fermi level: -4.99277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73685    0.22209
  0   208     -5.31062    0.21334
  0   209     -5.29057    0.21146
  0   210     -5.27033    0.20919

  1   207     -5.33283    0.43010
  1   208     -5.10476    0.33510
  1   209     -5.03814    0.27179
  1   210     -4.73108    0.03025



Forces in eV/Ang:
  0 Cu   -0.00606    0.00695    0.05225
  1 Cu   -0.04354    0.01145   -0.14987
  2 Cu    0.01000    0.01047   -0.00264
  3 Cu    0.00293    0.00117   -0.02019
  4 Cu   -0.04346    0.05952   -0.00108
  5 Cu    0.04397   -0.09964   -0.12615
  6 Cu   -0.00036   -0.00264    0.00324
  7 Cu    0.01002   -0.00737    0.01232
  8 Cu    0.07115   -0.05656   -0.00124
  9 Cu   -0.08302    0.09690   -0.12700
 10 Cu    0.00263   -0.00296   -0.01817
 11 Cu   -0.01318    0.00730    0.00114
 12 Cu    0.08413   -0.03186   -0.00546
 13 Cu    0.00918    0.09686    0.01526
 14 Cu   -0.00170   -0.00594   -0.00235
 15 Cu   -0.00853   -0.00921   -0.04676
 16 Cu    0.03966    0.06528    0.07420
 17 Cu    0.04507    0.00427   -0.01267
 18 Cu   -0.00052   -0.00431   -0.00264
 19 Cu    0.00577   -0.00213    0.05735
 20 Cu   -0.03411    0.01834    0.04199
 21 Cu    0.12110    0.07812   -0.08014
 22 Cu    0.00630    0.00122    0.00441
 23 Cu    0.00595   -0.00168   -0.00409
 24 Cu   -0.07717    0.01004    0.00409
 25 Cu    0.06755   -0.00150    0.00446
 26 Cu   -0.00539   -0.01125    0.00677
 27 Cu    0.00434    0.00562    0.00125
 28 Cu    0.00405   -0.00329    0.11579
 29 Cu   -0.01008    0.00266    0.01403
 30 Cu   -0.00061   -0.00583   -0.00740
 31 Cu   -0.02640    0.01949   -0.00071
 32 Cu   -0.03648   -0.07053    0.07953
 33 Cu    0.00294    0.11276   -0.13920
 34 Cu   -0.01035    0.00188   -0.01172
 35 Cu    0.01358    0.00906   -0.03072
 36 N     0.04478    0.02751   -0.02103
 37 O    -0.30335   -0.01096   -0.00642
 38 C     0.78599    0.22492    0.17146
 39 N    -0.02707   -0.25425   -0.06378
 40 H    -0.04487    0.04396    0.10958
 41 H     0.00450   -0.01395    0.01165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                 N  C H                    
                      N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577681    3.156594   17.587045    ( 0.0000,  0.0000,  0.0000)
  37 O      3.565320    0.934885   20.319006    ( 0.0000,  0.0000,  0.0000)
  38 C      2.560123    0.374814   20.046539    ( 0.0000,  0.0000,  0.0000)
  39 N      1.508918   -0.226966   19.916692    ( 0.0000,  0.0000,  0.0000)
  40 H      1.152094   -0.532954   19.012128    ( 0.0000,  0.0000,  0.0000)
  41 H      2.619320    3.173108   18.608417    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:35  -2.99   +inf  -154.368172    2      1      
iter:   2  22:27:43  -3.80  -3.75  -154.368460    2      1      
iter:   3  22:29:51  -4.34  -3.80  -154.368250    2      1      
iter:   4  22:31:58  -4.38  -3.91  -154.368153    2      1      
iter:   5  22:34:05  -4.91  -3.87  -154.368103    3      1      
iter:   6  22:36:12  -5.23  -3.99  -154.367915    3      1      
iter:   7  22:38:19  -5.54  -4.12  -154.367910    2      1      
iter:   8  22:40:27  -5.25  -4.19  -154.367962    3      1      
iter:   9  22:42:34  -5.91  -4.45  -154.367962    2      1      
iter:  10  22:44:44  -6.06  -4.46  -154.367856    2      1      
iter:  11  22:46:51  -5.86  -4.63  -154.367829    2      1      
iter:  12  22:48:58  -6.25  -4.69  -154.367846    2      1      
iter:  13  22:51:06  -6.76  -4.62  -154.367858    2      1      
iter:  14  22:53:14  -6.60  -4.63  -154.367853    2      1      
iter:  15  22:55:22  -6.77  -4.94  -154.367855    2      1      
iter:  16  22:57:29  -7.50  -5.05  -154.367853    2      1      

Converged after 16 iterations.

Dipole moment: (-11.699557, -6.283131, -0.336879) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.692429
Potential:     +328.399242
External:        +0.000000
XC:             -37.741917
Entropy (-ST):   -0.327476
Local:           +6.830989
--------------------------
Free energy:   -154.531591
Extrapolated:  -154.367853

Fermi level: -4.99382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73772    0.22209
  0   208     -5.31182    0.21335
  0   209     -5.29170    0.21147
  0   210     -5.27116    0.20916

  1   207     -5.33373    0.43008
  1   208     -5.10582    0.33510
  1   209     -5.03927    0.27187
  1   210     -4.73218    0.03026



Forces in eV/Ang:
  0 Cu   -0.00609    0.00689    0.05113
  1 Cu   -0.04386    0.01137   -0.15037
  2 Cu    0.01012    0.00981   -0.00234
  3 Cu    0.00165   -0.00138   -0.01763
  4 Cu   -0.04342    0.05959   -0.00227
  5 Cu    0.04385   -0.09976   -0.12664
  6 Cu   -0.00076   -0.00276    0.00318
  7 Cu    0.00914   -0.00766    0.01606
  8 Cu    0.07124   -0.05650   -0.00242
  9 Cu   -0.08313    0.09677   -0.12777
 10 Cu    0.00149   -0.00305   -0.01694
 11 Cu   -0.01605    0.00719    0.00455
 12 Cu    0.08405   -0.03194   -0.00673
 13 Cu    0.00933    0.09678    0.01468
 14 Cu   -0.00226   -0.00537   -0.00210
 15 Cu   -0.00945   -0.00964   -0.04343
 16 Cu    0.03954    0.06525    0.07299
 17 Cu    0.04508    0.00445   -0.01282
 18 Cu    0.00058   -0.00430   -0.00247
 19 Cu    0.00915    0.00017    0.06125
 20 Cu   -0.03418    0.01829    0.04082
 21 Cu    0.12116    0.07814   -0.08057
 22 Cu    0.00631    0.00096    0.00399
 23 Cu    0.00606   -0.00140   -0.00107
 24 Cu   -0.07707    0.01001    0.00310
 25 Cu    0.06772   -0.00148    0.00399
 26 Cu   -0.00499   -0.01089    0.00590
 27 Cu    0.00631    0.00484    0.00500
 28 Cu    0.00413   -0.00333    0.11470
 29 Cu   -0.00997    0.00274    0.01367
 30 Cu   -0.00109   -0.00486   -0.00607
 31 Cu   -0.02454    0.02074    0.00143
 32 Cu   -0.03649   -0.07035    0.07861
 33 Cu    0.00296    0.11283   -0.13934
 34 Cu   -0.00921    0.00117   -0.01136
 35 Cu    0.01600    0.01239   -0.02722
 36 N     0.03062    0.01694   -0.02347
 37 O    -0.23902    0.04720    0.04114
 38 C     0.55108    0.06652    0.10752
 39 N     0.19706   -0.03701    0.01791
 40 H    -0.01936    0.06127    0.08793
 41 H     0.00465   -0.01094    0.01177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                    C H                    
                 N    N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578798    3.157219   17.586996    ( 0.0000,  0.0000,  0.0000)
  37 O      3.565485    0.941900   20.328295    ( 0.0000,  0.0000,  0.0000)
  38 C      2.570694    0.376124   20.049776    ( 0.0000,  0.0000,  0.0000)
  39 N      1.524775   -0.236540   19.918384    ( 0.0000,  0.0000,  0.0000)
  40 H      1.145681   -0.534191   19.017385    ( 0.0000,  0.0000,  0.0000)
  41 H      2.619704    3.171769   18.608764    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:13  -2.76   +inf  -154.377751    4      1      
iter:   2  23:17:21  -3.58  -3.57  -154.378186    3      1      
iter:   3  23:19:28  -4.15  -3.63  -154.378156    3      1      
iter:   4  23:21:36  -4.32  -3.67  -154.377612    3      1      
iter:   5  23:23:43  -4.66  -3.71  -154.377682    3      1      
iter:   6  23:25:50  -4.98  -3.68  -154.377145    3      1      
iter:   7  23:27:57  -5.06  -4.08  -154.377235    3      1      
iter:   8  23:30:04  -5.33  -4.07  -154.377088    3      1      
iter:   9  23:32:12  -5.73  -4.30  -154.377089    3      1      
iter:  10  23:34:20  -6.64  -4.36  -154.377069    2      1      
iter:  11  23:36:27  -5.69  -4.42  -154.377113    2      1      
iter:  12  23:38:35  -6.17  -4.42  -154.377136    2      1      
iter:  13  23:40:43  -6.71  -4.41  -154.377110    2      1      
iter:  14  23:42:50  -6.94  -4.54  -154.377093    2      1      
iter:  15  23:44:57  -5.95  -4.63  -154.377052    2      1      
iter:  16  23:47:05  -6.65  -4.80  -154.377055    2      1      
iter:  17  23:49:13  -7.28  -4.89  -154.377056    2      1      
iter:  18  23:51:11  -7.09  -5.00  -154.377066    2      1      
iter:  19  23:53:09  -7.55  -5.18  -154.377067    2      1      

Converged after 19 iterations.

Dipole moment: (-11.762508, -6.164994, -0.337056) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.449801
Potential:     +328.201145
External:        +0.000000
XC:             -37.798339
Entropy (-ST):   -0.327445
Local:           +6.833651
--------------------------
Free energy:   -154.540789
Extrapolated:  -154.377067

Fermi level: -4.99417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73793    0.22209
  0   208     -5.31244    0.21337
  0   209     -5.29215    0.21148
  0   210     -5.27115    0.20911

  1   207     -5.33392    0.43006
  1   208     -5.10610    0.33505
  1   209     -5.03972    0.27197
  1   210     -4.73251    0.03026



Forces in eV/Ang:
  0 Cu   -0.00603    0.00708    0.05007
  1 Cu   -0.04381    0.01134   -0.15026
  2 Cu    0.01010    0.00989   -0.00224
  3 Cu    0.00214    0.00129   -0.01690
  4 Cu   -0.04331    0.05952   -0.00325
  5 Cu    0.04385   -0.09972   -0.12644
  6 Cu   -0.00046   -0.00306    0.00333
  7 Cu    0.01131   -0.00918    0.01669
  8 Cu    0.07131   -0.05644   -0.00356
  9 Cu   -0.08294    0.09683   -0.12783
 10 Cu    0.00154   -0.00282   -0.01664
 11 Cu   -0.01634    0.00702    0.00314
 12 Cu    0.08406   -0.03186   -0.00787
 13 Cu    0.00926    0.09656    0.01477
 14 Cu   -0.00278   -0.00510   -0.00100
 15 Cu   -0.01064   -0.00666   -0.04165
 16 Cu    0.03955    0.06521    0.07189
 17 Cu    0.04485    0.00427   -0.01293
 18 Cu    0.00057   -0.00473   -0.00178
 19 Cu    0.01395    0.00202    0.06572
 20 Cu   -0.03409    0.01825    0.03973
 21 Cu    0.12087    0.07823   -0.08055
 22 Cu    0.00615    0.00081    0.00359
 23 Cu    0.00716   -0.00284   -0.00162
 24 Cu   -0.07717    0.01000    0.00192
 25 Cu    0.06767   -0.00141    0.00416
 26 Cu   -0.00457   -0.01072    0.00546
 27 Cu    0.00666    0.00586    0.00568
 28 Cu    0.00399   -0.00343    0.11347
 29 Cu   -0.00976    0.00269    0.01369
 30 Cu   -0.00124   -0.00486   -0.00568
 31 Cu   -0.02296    0.01745    0.00046
 32 Cu   -0.03662   -0.07045    0.07743
 33 Cu    0.00308    0.11310   -0.13954
 34 Cu   -0.00912    0.00126   -0.01152
 35 Cu    0.01529    0.01694   -0.02906
 36 N    -0.00383   -0.01016   -0.00606
 37 O     0.09694    0.21367    0.11732
 38 C     0.03459   -0.19475   -0.01862
 39 N     0.29342    0.05061   -0.09342
 40 H     0.06261    0.11958    0.18632
 41 H     0.00439   -0.00860   -0.00229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                    C H                    
                  N   N                    
           Cu   HCu     Cu                 
            Cu    CCu   CCu                
                                           
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579735    3.157618   17.587001    ( 0.0000,  0.0000,  0.0000)
  37 O      3.568010    0.951585   20.338933    ( 0.0000,  0.0000,  0.0000)
  38 C      2.577682    0.373975   20.052391    ( 0.0000,  0.0000,  0.0000)
  39 N      1.541871   -0.245521   19.918984    ( 0.0000,  0.0000,  0.0000)
  40 H      1.139392   -0.533339   19.024533    ( 0.0000,  0.0000,  0.0000)
  41 H      2.620238    3.170322   18.608992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:02:27  -2.70   +inf  -154.388817    3      1      
iter:   2  00:04:34  -3.53  -3.57  -154.388714    2      1      
iter:   3  00:06:42  -3.65  -3.60  -154.383870    2      1      
iter:   4  00:08:49  -4.29  -3.93  -154.383877    2      1      
iter:   5  00:10:56  -4.91  -3.95  -154.383877    2      1      
iter:   6  00:13:03  -4.95  -3.96  -154.383524    2      1      
iter:   7  00:15:10  -5.06  -4.15  -154.383431    2      1      
iter:   8  00:17:18  -5.62  -4.33  -154.383441    2      1      
iter:   9  00:19:25  -6.03  -4.45  -154.383467    2      1      
iter:  10  00:21:32  -6.29  -4.53  -154.383516    2      1      
iter:  11  00:23:39  -6.34  -4.57  -154.383500    2      1      
iter:  12  00:25:47  -6.72  -4.77  -154.383475    2      1      
iter:  13  00:27:54  -7.21  -4.79  -154.383472    2      1      
iter:  14  00:30:01  -7.54  -4.80  -154.383470    2      1      

Converged after 14 iterations.

Dipole moment: (-11.801257, -6.115411, -0.342126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.497429
Potential:     +328.248409
External:        +0.000000
XC:             -37.801854
Entropy (-ST):   -0.327401
Local:           +6.831105
--------------------------
Free energy:   -154.547171
Extrapolated:  -154.383470

Fermi level: -4.99959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74342    0.22209
  0   208     -5.31837    0.21342
  0   209     -5.29760    0.21148
  0   210     -5.27632    0.20909

  1   207     -5.33917    0.43003
  1   208     -5.11153    0.33505
  1   209     -5.04508    0.27191
  1   210     -4.73800    0.03028



Forces in eV/Ang:
  0 Cu   -0.00606    0.00700    0.05001
  1 Cu   -0.04389    0.01108   -0.14971
  2 Cu    0.00909    0.00984   -0.00272
  3 Cu    0.00204   -0.00025   -0.01644
  4 Cu   -0.04341    0.05951   -0.00335
  5 Cu    0.04360   -0.09958   -0.12603
  6 Cu   -0.00087   -0.00291    0.00447
  7 Cu    0.00925   -0.00760    0.01623
  8 Cu    0.07132   -0.05646   -0.00359
  9 Cu   -0.08301    0.09680   -0.12764
 10 Cu    0.00211   -0.00328   -0.01673
 11 Cu   -0.01516    0.00645    0.00535
 12 Cu    0.08401   -0.03192   -0.00795
 13 Cu    0.00940    0.09649    0.01543
 14 Cu   -0.00159   -0.00540   -0.00038
 15 Cu   -0.00931   -0.00881   -0.04022
 16 Cu    0.03950    0.06519    0.07175
 17 Cu    0.04509    0.00434   -0.01226
 18 Cu    0.00066   -0.00392   -0.00112
 19 Cu    0.01967    0.00667    0.06741
 20 Cu   -0.03418    0.01823    0.03950
 21 Cu    0.12076    0.07842   -0.08010
 22 Cu    0.00642    0.00126    0.00527
 23 Cu    0.00560   -0.00150   -0.00129
 24 Cu   -0.07708    0.01010    0.00188
 25 Cu    0.06760   -0.00149    0.00477
 26 Cu   -0.00469   -0.01117    0.00663
 27 Cu    0.00551    0.00561    0.00455
 28 Cu    0.00415   -0.00344    0.11341
 29 Cu   -0.00977    0.00274    0.01429
 30 Cu   -0.00090   -0.00513   -0.00493
 31 Cu   -0.01978    0.01653   -0.00244
 32 Cu   -0.03654   -0.07035    0.07745
 33 Cu    0.00320    0.11312   -0.13899
 34 Cu   -0.00994    0.00146   -0.01129
 35 Cu    0.01539    0.01872   -0.02960
 36 N    -0.02901   -0.02189   -0.00608
 37 O    -0.19317    0.05444    0.00329
 38 C     0.55183    0.13271    0.12323
 39 N    -0.10378    0.00624   -0.16339
 40 H     0.08775    0.13494    0.22895
 41 H     0.00575   -0.00963   -0.00899

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                    C H                    
                  N   N                    
           Cu   HCu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580403    3.157848   17.586975    ( 0.0000,  0.0000,  0.0000)
  37 O      3.568240    0.960632   20.348937    ( 0.0000,  0.0000,  0.0000)
  38 C      2.589387    0.374007   20.056301    ( 0.0000,  0.0000,  0.0000)
  39 N      1.555922   -0.254963   19.918375    ( 0.0000,  0.0000,  0.0000)
  40 H      1.133488   -0.531597   19.032916    ( 0.0000,  0.0000,  0.0000)
  41 H      2.620832    3.168825   18.609144    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:27  -2.75   +inf  -154.388702    3      1      
iter:   2  00:47:34  -3.58  -3.68  -154.389425    2      1      
iter:   3  00:49:41  -4.16  -3.74  -154.389494    3      1      
iter:   4  00:51:49  -4.30  -3.80  -154.389111    3      1      
iter:   5  00:53:56  -4.57  -3.88  -154.389189    3      1      
iter:   6  00:56:03  -5.36  -3.93  -154.388996    3      1      
iter:   7  00:58:11  -5.21  -4.09  -154.388949    3      1      
iter:   8  01:00:18  -5.73  -4.20  -154.388906    3      1      
iter:   9  01:02:26  -6.26  -4.47  -154.388899    2      1      
iter:  10  01:04:34  -6.91  -4.47  -154.388898    2      1      
iter:  11  01:06:42  -5.73  -4.48  -154.388973    2      1      
iter:  12  01:08:50  -6.23  -4.57  -154.388999    2      1      
iter:  13  01:10:58  -7.22  -4.63  -154.388969    2      1      
iter:  14  01:13:06  -6.98  -4.73  -154.388939    2      1      
iter:  15  01:15:13  -6.53  -4.84  -154.388906    2      1      
iter:  16  01:17:21  -6.85  -4.99  -154.388900    2      1      
iter:  17  01:19:28  -7.24  -5.11  -154.388899    2      1      
iter:  18  01:21:35  -7.61  -5.16  -154.388901    2      1      

Converged after 18 iterations.

Dipole moment: (-11.816101, -6.079004, -0.338440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.486194
Potential:     +328.250773
External:        +0.000000
XC:             -37.824618
Entropy (-ST):   -0.327371
Local:           +6.834824
--------------------------
Free energy:   -154.552586
Extrapolated:  -154.388901

Fermi level: -4.99578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73937    0.22209
  0   208     -5.31454    0.21341
  0   209     -5.29376    0.21148
  0   210     -5.27197    0.20902

  1   207     -5.33525    0.43002
  1   208     -5.10749    0.33487
  1   209     -5.04152    0.27217
  1   210     -4.73408    0.03024



Forces in eV/Ang:
  0 Cu   -0.00619    0.00735    0.05040
  1 Cu   -0.04387    0.01127   -0.15023
  2 Cu    0.00999    0.01010   -0.00290
  3 Cu    0.00202    0.00126   -0.01624
  4 Cu   -0.04319    0.05923   -0.00283
  5 Cu    0.04372   -0.09961   -0.12646
  6 Cu   -0.00080   -0.00280    0.00391
  7 Cu    0.01154   -0.00917    0.01707
  8 Cu    0.07131   -0.05647   -0.00313
  9 Cu   -0.08303    0.09673   -0.12811
 10 Cu    0.00205   -0.00321   -0.01624
 11 Cu   -0.01620    0.00699    0.00359
 12 Cu    0.08400   -0.03168   -0.00747
 13 Cu    0.00930    0.09664    0.01481
 14 Cu   -0.00256   -0.00515   -0.00099
 15 Cu   -0.01091   -0.00654   -0.03956
 16 Cu    0.03939    0.06514    0.07233
 17 Cu    0.04496    0.00424   -0.01270
 18 Cu    0.00080   -0.00454   -0.00205
 19 Cu    0.02031    0.00595    0.06924
 20 Cu   -0.03393    0.01809    0.04006
 21 Cu    0.12070    0.07824   -0.08069
 22 Cu    0.00570    0.00080    0.00420
 23 Cu    0.00661   -0.00271   -0.00202
 24 Cu   -0.07698    0.01016    0.00218
 25 Cu    0.06764   -0.00135    0.00427
 26 Cu   -0.00468   -0.01046    0.00493
 27 Cu    0.00691    0.00579    0.00574
 28 Cu    0.00405   -0.00359    0.11394
 29 Cu   -0.00978    0.00273    0.01382
 30 Cu   -0.00106   -0.00475   -0.00628
 31 Cu   -0.01815    0.01424   -0.00306
 32 Cu   -0.03676   -0.07037    0.07798
 33 Cu    0.00325    0.11307   -0.13952
 34 Cu   -0.00919    0.00063   -0.01193
 35 Cu    0.01567    0.02276   -0.02960
 36 N    -0.04397   -0.03537    0.00759
 37 O     0.10245    0.27116    0.09210
 38 C    -0.01633   -0.15420   -0.00938
 39 N     0.10980    0.23996    0.02281
 40 H     0.10178    0.12503    0.12774
 41 H     0.00467   -0.00744   -0.01528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                    C H                    
                  N   N                    
           Cu   HCu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580650    3.157732   17.586989    ( 0.0000,  0.0000,  0.0000)
  37 O      3.569348    0.972810   20.359722    ( 0.0000,  0.0000,  0.0000)
  38 C      2.600441    0.372175   20.060075    ( 0.0000,  0.0000,  0.0000)
  39 N      1.570888   -0.260918   19.919411    ( 0.0000,  0.0000,  0.0000)
  40 H      1.128470   -0.528587   19.041604    ( 0.0000,  0.0000,  0.0000)
  41 H      2.621485    3.167275   18.609163    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:34:45  -2.71   +inf  -154.392925    2      1      
iter:   2  01:36:53  -3.54  -3.68  -154.393461    2      1      
iter:   3  01:39:00  -3.91  -3.72  -154.392017    2      1      
iter:   4  01:41:08  -4.26  -3.83  -154.391762    2      1      
iter:   5  01:43:15  -5.01  -3.97  -154.391760    2      1      
iter:   6  01:45:22  -4.96  -4.02  -154.391587    3      1      
iter:   7  01:47:29  -5.29  -4.22  -154.391596    2      1      
iter:   8  01:49:36  -5.96  -4.29  -154.391579    3      1      
iter:   9  01:51:44  -6.21  -4.56  -154.391592    2      1      
iter:  10  01:53:52  -6.41  -4.53  -154.391591    2      1      
iter:  11  01:55:59  -6.17  -4.60  -154.391628    2      1      
iter:  12  01:58:06  -6.39  -4.61  -154.391588    2      1      
iter:  13  02:00:14  -7.01  -4.82  -154.391589    2      1      
iter:  14  02:02:21  -7.05  -5.00  -154.391587    2      1      
iter:  15  02:04:27  -7.76  -5.05  -154.391585    2      1      

Converged after 15 iterations.

Dipole moment: (-11.819954, -6.073561, -0.339120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.527971
Potential:     +328.296574
External:        +0.000000
XC:             -37.825085
Entropy (-ST):   -0.327335
Local:           +6.828565
--------------------------
Free energy:   -154.555252
Extrapolated:  -154.391585

Fermi level: -4.99655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74012    0.22209
  0   208     -5.31558    0.21344
  0   209     -5.29456    0.21148
  0   210     -5.27238    0.20897

  1   207     -5.33588    0.43000
  1   208     -5.10816    0.33478
  1   209     -5.04237    0.27226
  1   210     -4.73481    0.03023



Forces in eV/Ang:
  0 Cu   -0.00597    0.00659    0.04979
  1 Cu   -0.04378    0.01028   -0.14973
  2 Cu    0.00915    0.00951   -0.00205
  3 Cu    0.00010    0.00087   -0.01962
  4 Cu   -0.04371    0.05974   -0.00372
  5 Cu    0.04322   -0.09900   -0.12603
  6 Cu   -0.00133   -0.00218    0.00539
  7 Cu    0.01047   -0.00887    0.01525
  8 Cu    0.07117   -0.05649   -0.00379
  9 Cu   -0.08341    0.09667   -0.12764
 10 Cu    0.00214   -0.00394   -0.01537
 11 Cu   -0.01582    0.00568    0.00098
 12 Cu    0.08389   -0.03210   -0.00811
 13 Cu    0.00933    0.09622    0.01546
 14 Cu   -0.00194   -0.00581   -0.00026
 15 Cu   -0.00952   -0.00766   -0.04189
 16 Cu    0.03974    0.06531    0.07142
 17 Cu    0.04548    0.00471   -0.01239
 18 Cu    0.00078   -0.00328   -0.00098
 19 Cu    0.02076    0.00774    0.06773
 20 Cu   -0.03431    0.01826    0.03928
 21 Cu    0.12053    0.07841   -0.07996
 22 Cu    0.00591    0.00073    0.00586
 23 Cu    0.00638   -0.00228   -0.00414
 24 Cu   -0.07701    0.01004    0.00168
 25 Cu    0.06763   -0.00168    0.00517
 26 Cu   -0.00432   -0.01100    0.00628
 27 Cu    0.00744    0.00538    0.00286
 28 Cu    0.00413   -0.00309    0.11303
 29 Cu   -0.00989    0.00348    0.01438
 30 Cu   -0.00057   -0.00389   -0.00502
 31 Cu   -0.01597    0.01394   -0.00673
 32 Cu   -0.03624   -0.07044    0.07739
 33 Cu    0.00380    0.11290   -0.13885
 34 Cu   -0.00943    0.00061   -0.01099
 35 Cu    0.01509    0.02174   -0.03017
 36 N    -0.04873   -0.03247    0.00564
 37 O     0.12962    0.24581    0.05830
 38 C    -0.02389   -0.03410    0.00033
 39 N    -0.11489    0.35027    0.04185
 40 H     0.13070    0.12935    0.11698
 41 H     0.00419   -0.00817   -0.01531

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu   HCu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580594    3.157453   17.586952    ( 0.0000,  0.0000,  0.0000)
  37 O      3.571000    0.986415   20.369843    ( 0.0000,  0.0000,  0.0000)
  38 C      2.612321    0.370871   20.063927    ( 0.0000,  0.0000,  0.0000)
  39 N      1.582182   -0.262511   19.920618    ( 0.0000,  0.0000,  0.0000)
  40 H      1.125392   -0.524086   19.051041    ( 0.0000,  0.0000,  0.0000)
  41 H      2.622127    3.165756   18.609065    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:06  -2.76   +inf  -154.396065    3      1      
iter:   2  02:32:13  -3.57  -3.43  -154.395775    2      1      
iter:   3  02:34:21  -4.06  -3.59  -154.394833    3      1      
iter:   4  02:36:29  -4.21  -3.67  -154.393729    3      1      
iter:   5  02:38:36  -4.73  -3.90  -154.393721    2      1      
iter:   6  02:40:44  -5.27  -3.91  -154.393694    3      1      
iter:   7  02:42:51  -5.04  -4.01  -154.393948    2      1      
iter:   8  02:44:58  -5.31  -3.94  -154.393641    3      1      
iter:   9  02:47:05  -5.78  -4.33  -154.393598    2      1      
iter:  10  02:49:13  -6.37  -4.43  -154.393560    2      1      
iter:  11  02:51:20  -6.13  -4.50  -154.393531    2      1      
iter:  12  02:53:27  -6.31  -4.47  -154.393534    2      1      
iter:  13  02:55:35  -6.81  -4.47  -154.393531    2      1      
iter:  14  02:57:42  -6.80  -4.58  -154.393534    2      1      
iter:  15  02:59:49  -6.74  -4.81  -154.393548    2      1      
iter:  16  03:01:56  -6.86  -5.00  -154.393555    2      1      
iter:  17  03:04:02  -7.31  -4.96  -154.393553    2      1      
iter:  18  03:06:09  -7.94  -5.01  -154.393547    2      1      

Converged after 18 iterations.

Dipole moment: (-11.827452, -6.054774, -0.338465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.719510
Potential:     +328.468229
External:        +0.000000
XC:             -37.794229
Entropy (-ST):   -0.327276
Local:           +6.815602
--------------------------
Free energy:   -154.557185
Extrapolated:  -154.393547

Fermi level: -4.99549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73888    0.22209
  0   208     -5.31483    0.21346
  0   209     -5.29370    0.21150
  0   210     -5.27136    0.20898

  1   207     -5.33473    0.42999
  1   208     -5.10690    0.33462
  1   209     -5.04123    0.27218
  1   210     -4.73369    0.03022



Forces in eV/Ang:
  0 Cu   -0.00642    0.00818    0.05213
  1 Cu   -0.04389    0.01220   -0.14987
  2 Cu    0.01060    0.01085   -0.00383
  3 Cu    0.00172    0.00351   -0.01712
  4 Cu   -0.04277    0.05862   -0.00084
  5 Cu    0.04436   -0.10005   -0.12622
  6 Cu   -0.00034   -0.00360    0.00426
  7 Cu    0.01269   -0.00998    0.01603
  8 Cu    0.07128   -0.05662   -0.00158
  9 Cu   -0.08263    0.09687   -0.12830
 10 Cu    0.00234   -0.00238   -0.01620
 11 Cu   -0.01610    0.00599    0.00084
 12 Cu    0.08407   -0.03104   -0.00586
 13 Cu    0.00917    0.09713    0.01503
 14 Cu   -0.00314   -0.00437   -0.00041
 15 Cu   -0.01118   -0.00400   -0.03926
 16 Cu    0.03914    0.06500    0.07421
 17 Cu    0.04439    0.00366   -0.01252
 18 Cu    0.00114   -0.00588   -0.00200
 19 Cu    0.02073    0.00576    0.06863
 20 Cu   -0.03338    0.01775    0.04163
 21 Cu    0.12070    0.07799   -0.08093
 22 Cu    0.00560    0.00120    0.00437
 23 Cu    0.00758   -0.00404   -0.00459
 24 Cu   -0.07686    0.01041    0.00361
 25 Cu    0.06771   -0.00106    0.00398
 26 Cu   -0.00483   -0.01022    0.00420
 27 Cu    0.00737    0.00655    0.00403
 28 Cu    0.00391   -0.00403    0.11560
 29 Cu   -0.00982    0.00205    0.01396
 30 Cu   -0.00191   -0.00578   -0.00643
 31 Cu   -0.01815    0.01255   -0.00728
 32 Cu   -0.03727   -0.07046    0.07953
 33 Cu    0.00286    0.11330   -0.13972
 34 Cu   -0.00944    0.00056   -0.01235
 35 Cu    0.01448    0.01883   -0.02813
 36 N    -0.04966   -0.03321    0.00214
 37 O     0.05448    0.17335    0.01453
 38 C    -0.16161    0.05754   -0.00928
 39 N    -0.02456    0.45797    0.16078
 40 H     0.12339    0.11544    0.03601
 41 H     0.00276   -0.00941   -0.01281

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu   HCu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580441    3.157132   17.586903    ( 0.0000,  0.0000,  0.0000)
  37 O      3.572493    0.999473   20.379720    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623398    0.370573   20.067642    ( 0.0000,  0.0000,  0.0000)
  39 N      1.594264   -0.263446   19.922272    ( 0.0000,  0.0000,  0.0000)
  40 H      1.122601   -0.520017   19.060129    ( 0.0000,  0.0000,  0.0000)
  41 H      2.622713    3.164242   18.608981    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:19  -2.79   +inf  -154.394595    3      1      
iter:   2  03:19:27  -3.61  -3.51  -154.394598    2      1      
iter:   3  03:21:34  -4.06  -3.63  -154.393554    3      1      
iter:   4  03:23:42  -4.25  -3.70  -154.392821    3      1      
iter:   5  03:25:50  -4.76  -3.97  -154.392817    2      1      
iter:   6  03:27:57  -5.27  -3.96  -154.392636    3      1      
iter:   7  03:30:04  -5.23  -4.04  -154.392668    3      1      
iter:   8  03:32:11  -5.40  -4.02  -154.392586    3      1      
iter:   9  03:34:18  -5.85  -4.30  -154.392581    2      1      
iter:  10  03:36:25  -6.20  -4.36  -154.392567    2      1      
iter:  11  03:38:33  -6.13  -4.59  -154.392599    2      1      
iter:  12  03:40:41  -6.91  -4.67  -154.392582    2      1      
iter:  13  03:42:48  -6.87  -4.71  -154.392570    2      1      
iter:  14  03:44:56  -7.05  -4.75  -154.392564    2      1      
iter:  15  03:47:04  -7.65  -4.95  -154.392565    1      1      

Converged after 15 iterations.

Dipole moment: (-11.843195, -6.024774, -0.338670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.942318
Potential:     +328.677392
External:        +0.000000
XC:             -37.767226
Entropy (-ST):   -0.327274
Local:           +6.803224
--------------------------
Free energy:   -154.556201
Extrapolated:  -154.392565

Fermi level: -4.99592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73934    0.22209
  0   208     -5.31519    0.21346
  0   209     -5.29396    0.21148
  0   210     -5.27125    0.20891

  1   207     -5.33509    0.42997
  1   208     -5.10720    0.33451
  1   209     -5.04189    0.27242
  1   210     -4.73407    0.03020



Forces in eV/Ang:
  0 Cu   -0.00651    0.00716    0.05129
  1 Cu   -0.04413    0.01072   -0.14984
  2 Cu    0.00915    0.00984   -0.00262
  3 Cu   -0.00058    0.00123   -0.01884
  4 Cu   -0.04341    0.05906   -0.00215
  5 Cu    0.04341   -0.09932   -0.12607
  6 Cu   -0.00118   -0.00223    0.00571
  7 Cu    0.01086   -0.00975    0.01490
  8 Cu    0.07120   -0.05645   -0.00226
  9 Cu   -0.08313    0.09671   -0.12797
 10 Cu    0.00256   -0.00385   -0.01510
 11 Cu   -0.01575    0.00583   -0.00055
 12 Cu    0.08404   -0.03181   -0.00660
 13 Cu    0.00969    0.09635    0.01539
 14 Cu   -0.00183   -0.00603   -0.00093
 15 Cu   -0.00916   -0.00709   -0.04003
 16 Cu    0.03932    0.06521    0.07300
 17 Cu    0.04517    0.00459   -0.01205
 18 Cu    0.00069   -0.00303   -0.00164
 19 Cu    0.01706    0.00467    0.06578
 20 Cu   -0.03384    0.01817    0.04083
 21 Cu    0.12066    0.07849   -0.08026
 22 Cu    0.00589    0.00081    0.00622
 23 Cu    0.00696   -0.00189   -0.00562
 24 Cu   -0.07660    0.01012    0.00307
 25 Cu    0.06759   -0.00162    0.00496
 26 Cu   -0.00421   -0.01118    0.00555
 27 Cu    0.00781    0.00499    0.00296
 28 Cu    0.00428   -0.00359    0.11468
 29 Cu   -0.00982    0.00283    0.01442
 30 Cu   -0.00081   -0.00391   -0.00554
 31 Cu   -0.01490    0.01229   -0.00966
 32 Cu   -0.03675   -0.07002    0.07905
 33 Cu    0.00334    0.11324   -0.13890
 34 Cu   -0.00987    0.00038   -0.01131
 35 Cu    0.01454    0.01961   -0.02698
 36 N    -0.04067   -0.01888    0.00597
 37 O    -0.02616    0.10512   -0.00797
 38 C    -0.20278    0.16085    0.02514
 39 N    -0.14517    0.47324    0.19365
 40 H     0.14130    0.10857    0.00756
 41 H     0.00144   -0.00955   -0.01207

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu   HCu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579957    3.156744   17.586893    ( 0.0000,  0.0000,  0.0000)
  37 O      3.572606    1.012130   20.387953    ( 0.0000,  0.0000,  0.0000)
  38 C      2.633719    0.372374   20.071568    ( 0.0000,  0.0000,  0.0000)
  39 N      1.603157   -0.259594   19.924546    ( 0.0000,  0.0000,  0.0000)
  40 H      1.122963   -0.515221   19.069031    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623118    3.162895   18.608766    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:27  -2.89   +inf  -154.393592    3      1      
iter:   2  04:04:35  -3.73  -3.66  -154.393860    2      1      
iter:   3  04:06:42  -4.11  -3.71  -154.392868    3      1      
iter:   4  04:08:50  -4.43  -3.88  -154.392844    3      1      
iter:   5  04:10:57  -5.06  -3.84  -154.392682    3      1      
iter:   6  04:13:05  -5.10  -4.05  -154.392738    3      1      
iter:   7  04:15:12  -5.72  -4.16  -154.392671    3      1      
iter:   8  04:17:19  -5.35  -4.13  -154.392779    3      1      
iter:   9  04:19:26  -5.97  -4.29  -154.392700    2      1      
iter:  10  04:21:33  -6.65  -4.53  -154.392658    2      1      
iter:  11  04:23:40  -6.10  -4.61  -154.392594    2      1      
iter:  12  04:25:47  -6.70  -4.73  -154.392605    2      1      
iter:  13  04:27:54  -6.86  -4.68  -154.392596    2      1      
iter:  14  04:30:01  -6.99  -4.69  -154.392592    2      1      
iter:  15  04:32:08  -7.05  -4.72  -154.392595    2      1      
iter:  16  04:34:16  -7.12  -4.98  -154.392597    2      1      
iter:  17  04:36:22  -7.00  -5.12  -154.392605    2      1      
iter:  18  04:38:28  -7.40  -5.22  -154.392606    2      1      

Converged after 18 iterations.

Dipole moment: (-11.871215, -5.959418, -0.337020) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.719541
Potential:     +328.514526
External:        +0.000000
XC:             -37.813230
Entropy (-ST):   -0.327233
Local:           +6.789255
--------------------------
Free energy:   -154.556223
Extrapolated:  -154.392606

Fermi level: -4.99430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73761    0.22209
  0   208     -5.31376    0.21347
  0   209     -5.29256    0.21151
  0   210     -5.26969    0.20892

  1   207     -5.33345    0.42997
  1   208     -5.10541    0.33437
  1   209     -5.04018    0.27233
  1   210     -4.73239    0.03019



Forces in eV/Ang:
  0 Cu   -0.00596    0.00715    0.04997
  1 Cu   -0.04361    0.01084   -0.14984
  2 Cu    0.00993    0.01034   -0.00345
  3 Cu    0.00076    0.00310   -0.01688
  4 Cu   -0.04349    0.05935   -0.00313
  5 Cu    0.04359   -0.09917   -0.12617
  6 Cu   -0.00095   -0.00281    0.00470
  7 Cu    0.01254   -0.01058    0.01677
  8 Cu    0.07107   -0.05665   -0.00365
  9 Cu   -0.08318    0.09676   -0.12813
 10 Cu    0.00244   -0.00336   -0.01562
 11 Cu   -0.01675    0.00584    0.00009
 12 Cu    0.08390   -0.03155   -0.00779
 13 Cu    0.00913    0.09660    0.01541
 14 Cu   -0.00283   -0.00518   -0.00048
 15 Cu   -0.01104   -0.00397   -0.03799
 16 Cu    0.03971    0.06520    0.07199
 17 Cu    0.04515    0.00414   -0.01265
 18 Cu    0.00084   -0.00454   -0.00189
 19 Cu    0.01516    0.00138    0.06701
 20 Cu   -0.03390    0.01799    0.03968
 21 Cu    0.12035    0.07826   -0.08053
 22 Cu    0.00544    0.00077    0.00478
 23 Cu    0.00757   -0.00347   -0.00477
 24 Cu   -0.07706    0.01029    0.00173
 25 Cu    0.06759   -0.00143    0.00478
 26 Cu   -0.00427   -0.01040    0.00417
 27 Cu    0.00819    0.00620    0.00430
 28 Cu    0.00395   -0.00333    0.11331
 29 Cu   -0.00989    0.00308    0.01405
 30 Cu   -0.00108   -0.00452   -0.00583
 31 Cu   -0.01754    0.01239   -0.00763
 32 Cu   -0.03652   -0.07071    0.07751
 33 Cu    0.00379    0.11303   -0.13956
 34 Cu   -0.00928    0.00026   -0.01194
 35 Cu    0.01509    0.01611   -0.02365
 36 N    -0.02844   -0.02002    0.00126
 37 O     0.13541    0.12659    0.01695
 38 C    -0.42706    0.14416   -0.01068
 39 N    -0.10373    0.45877    0.26116
 40 H     0.12711    0.09062   -0.05565
 41 H     0.00001   -0.01011   -0.00492

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu   HCu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579385    3.156210   17.586827    ( 0.0000,  0.0000,  0.0000)
  37 O      3.574572    1.025552   20.395687    ( 0.0000,  0.0000,  0.0000)
  38 C      2.641164    0.374538   20.075003    ( 0.0000,  0.0000,  0.0000)
  39 N      1.611031   -0.252830   19.927853    ( 0.0000,  0.0000,  0.0000)
  40 H      1.125108   -0.509979   19.077338    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623404    3.161632   18.608546    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:45:44  -2.92   +inf  -154.397652    3      1      
iter:   2  04:47:51  -3.78  -3.58  -154.397351    2      1      
iter:   3  04:49:58  -3.86  -3.64  -154.393824    3      1      
iter:   4  04:52:05  -4.43  -3.77  -154.393595    2      1      
iter:   5  04:54:13  -5.02  -3.99  -154.393566    2      1      
iter:   6  04:56:21  -5.24  -4.02  -154.393468    3      1      
iter:   7  04:58:28  -5.35  -3.97  -154.393409    3      1      
iter:   8  05:00:36  -5.50  -4.10  -154.393359    3      1      
iter:   9  05:02:44  -6.02  -4.42  -154.393357    2      1      
iter:  10  05:04:51  -6.83  -4.49  -154.393360    2      1      
iter:  11  05:06:59  -6.68  -4.52  -154.393376    2      1      
iter:  12  05:09:06  -6.41  -4.66  -154.393407    2      1      
iter:  13  05:11:14  -7.14  -4.76  -154.393397    2      1      
iter:  14  05:13:20  -6.55  -4.78  -154.393366    2      1      
iter:  15  05:15:26  -6.96  -4.84  -154.393362    2      1      
iter:  16  05:17:24  -7.71  -4.91  -154.393360    2      1      

Converged after 16 iterations.

Dipole moment: (-11.908979, -5.888969, -0.339288) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.798199
Potential:     +328.603246
External:        +0.000000
XC:             -37.808840
Entropy (-ST):   -0.327242
Local:           +6.774054
--------------------------
Free energy:   -154.556981
Extrapolated:  -154.393360

Fermi level: -4.99662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74000    0.22209
  0   208     -5.31603    0.21347
  0   209     -5.29484    0.21150
  0   210     -5.27191    0.20891

  1   207     -5.33573    0.42997
  1   208     -5.10764    0.33430
  1   209     -5.04263    0.27246
  1   210     -4.73466    0.03017



Forces in eV/Ang:
  0 Cu   -0.00682    0.00740    0.05104
  1 Cu   -0.04434    0.01075   -0.15018
  2 Cu    0.00937    0.00959   -0.00278
  3 Cu   -0.00031    0.00242   -0.01776
  4 Cu   -0.04318    0.05877   -0.00255
  5 Cu    0.04367   -0.09938   -0.12642
  6 Cu   -0.00098   -0.00210    0.00561
  7 Cu    0.01226   -0.01098    0.01534
  8 Cu    0.07109   -0.05654   -0.00256
  9 Cu   -0.08306    0.09673   -0.12813
 10 Cu    0.00224   -0.00379   -0.01508
 11 Cu   -0.01587    0.00638   -0.00177
 12 Cu    0.08405   -0.03158   -0.00685
 13 Cu    0.00969    0.09626    0.01511
 14 Cu   -0.00251   -0.00611   -0.00101
 15 Cu   -0.00986   -0.00531   -0.03880
 16 Cu    0.03920    0.06525    0.07284
 17 Cu    0.04486    0.00467   -0.01257
 18 Cu    0.00072   -0.00283   -0.00161
 19 Cu    0.01034   -0.00135    0.06386
 20 Cu   -0.03350    0.01800    0.04054
 21 Cu    0.12075    0.07842   -0.08047
 22 Cu    0.00592    0.00047    0.00625
 23 Cu    0.00795   -0.00221   -0.00610
 24 Cu   -0.07638    0.01012    0.00279
 25 Cu    0.06773   -0.00173    0.00464
 26 Cu   -0.00379   -0.01136    0.00542
 27 Cu    0.00856    0.00470    0.00214
 28 Cu    0.00423   -0.00365    0.11426
 29 Cu   -0.00969    0.00288    0.01407
 30 Cu   -0.00118   -0.00315   -0.00561
 31 Cu   -0.01713    0.01179   -0.01024
 32 Cu   -0.03699   -0.06995    0.07879
 33 Cu    0.00324    0.11351   -0.13913
 34 Cu   -0.00958    0.00001   -0.01119
 35 Cu    0.01354    0.01376   -0.02331
 36 N    -0.01223   -0.00380   -0.00196
 37 O    -0.05363   -0.06441   -0.03576
 38 C    -0.14661    0.44526    0.10238
 39 N    -0.33960    0.26586    0.20187
 40 H     0.11189    0.07410   -0.08374
 41 H    -0.00053   -0.01201    0.00110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578838    3.155718   17.586726    ( 0.0000,  0.0000,  0.0000)
  37 O      3.575834    1.037654   20.402463    ( 0.0000,  0.0000,  0.0000)
  38 C      2.649657    0.379368   20.078991    ( 0.0000,  0.0000,  0.0000)
  39 N      1.616357   -0.245959   19.930843    ( 0.0000,  0.0000,  0.0000)
  40 H      1.128439   -0.504822   19.085156    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623578    3.160448   18.608350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:32:46  -3.00   +inf  -154.393618    3      1      
iter:   2  05:34:53  -3.88  -3.68  -154.393718    2      1      
iter:   3  05:37:00  -4.39  -3.78  -154.393194    2      1      
iter:   4  05:39:08  -4.51  -3.86  -154.392876    3      1      
iter:   5  05:41:14  -5.12  -3.96  -154.392859    2      1      
iter:   6  05:43:21  -5.21  -4.06  -154.392934    2      1      
iter:   7  05:45:29  -5.30  -4.13  -154.393150    2      1      
iter:   8  05:47:36  -5.55  -4.13  -154.392879    2      1      
iter:   9  05:49:44  -6.11  -4.49  -154.392867    2      1      
iter:  10  05:51:51  -6.48  -4.49  -154.392818    2      1      
iter:  11  05:53:58  -6.18  -4.63  -154.392782    2      1      
iter:  12  05:56:06  -6.98  -4.74  -154.392799    2      1      
iter:  13  05:58:13  -7.27  -4.73  -154.392796    2      1      
iter:  14  06:00:20  -7.72  -4.76  -154.392794    2      1      

Converged after 14 iterations.

Dipole moment: (-11.941622, -5.811846, -0.337740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.776363
Potential:     +328.597815
External:        +0.000000
XC:             -37.816803
Entropy (-ST):   -0.327224
Local:           +6.766169
--------------------------
Free energy:   -154.556406
Extrapolated:  -154.392794

Fermi level: -4.99567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73895    0.22209
  0   208     -5.31520    0.21348
  0   209     -5.29411    0.21153
  0   210     -5.27113    0.20893

  1   207     -5.33476    0.42996
  1   208     -5.10662    0.33424
  1   209     -5.04159    0.27237
  1   210     -4.73375    0.03019



Forces in eV/Ang:
  0 Cu   -0.00663    0.00744    0.04869
  1 Cu   -0.04416    0.01103   -0.15170
  2 Cu    0.00986    0.01000   -0.00232
  3 Cu    0.00009    0.00143   -0.01406
  4 Cu   -0.04324    0.05882   -0.00470
  5 Cu    0.04379   -0.09950   -0.12794
  6 Cu   -0.00075   -0.00240    0.00547
  7 Cu    0.01211   -0.01109    0.01870
  8 Cu    0.07099   -0.05664   -0.00495
  9 Cu   -0.08302    0.09677   -0.12982
 10 Cu    0.00246   -0.00338   -0.01457
 11 Cu   -0.01761    0.00665    0.00430
 12 Cu    0.08401   -0.03136   -0.00911
 13 Cu    0.00950    0.09650    0.01358
 14 Cu   -0.00287   -0.00570   -0.00045
 15 Cu   -0.01036   -0.00533   -0.03304
 16 Cu    0.03940    0.06523    0.07087
 17 Cu    0.04485    0.00440   -0.01391
 18 Cu    0.00080   -0.00364   -0.00141
 19 Cu    0.00692   -0.00416    0.06122
 20 Cu   -0.03343    0.01790    0.03841
 21 Cu    0.12063    0.07830   -0.08224
 22 Cu    0.00559    0.00051    0.00575
 23 Cu    0.00772   -0.00206   -0.00189
 24 Cu   -0.07651    0.01023    0.00051
 25 Cu    0.06774   -0.00151    0.00302
 26 Cu   -0.00390   -0.01094    0.00471
 27 Cu    0.00840    0.00501    0.00805
 28 Cu    0.00408   -0.00362    0.11219
 29 Cu   -0.00977    0.00277    0.01250
 30 Cu   -0.00147   -0.00377   -0.00459
 31 Cu   -0.01791    0.01377   -0.00633
 32 Cu   -0.03692   -0.07025    0.07661
 33 Cu    0.00334    0.11339   -0.14092
 34 Cu   -0.00946    0.00004   -0.01124
 35 Cu    0.01580    0.01018   -0.01576
 36 N     0.01130    0.02004   -0.00302
 37 O     0.05891   -0.11345   -0.06404
 38 C    -0.35739    0.35524    0.06165
 39 N    -0.17637    0.27141    0.36132
 40 H     0.07903    0.04077   -0.18611
 41 H    -0.00117   -0.01029    0.00361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578518    3.155513   17.586650    ( 0.0000,  0.0000,  0.0000)
  37 O      3.578298    1.048295   20.408983    ( 0.0000,  0.0000,  0.0000)
  38 C      2.656345    0.384691   20.082655    ( 0.0000,  0.0000,  0.0000)
  39 N      1.623671   -0.240614   19.934798    ( 0.0000,  0.0000,  0.0000)
  40 H      1.131515   -0.501135   19.091790    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623654    3.159295   18.608224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:25:57  -3.07   +inf  -154.393340    3      1      
iter:   2  06:28:05  -3.96  -3.54  -154.393041    3      1      
iter:   3  06:30:12  -4.37  -3.61  -154.391879    3      1      
iter:   4  06:32:20  -4.58  -3.83  -154.391476    3      1      
iter:   5  06:34:27  -5.01  -3.90  -154.391408    2      1      
iter:   6  06:36:34  -5.37  -3.92  -154.391296    3      1      
iter:   7  06:38:41  -5.67  -4.13  -154.391310    3      1      
iter:   8  06:40:48  -5.48  -4.35  -154.391436    2      1      
iter:   9  06:42:56  -6.29  -4.48  -154.391398    2      1      
iter:  10  06:45:04  -6.50  -4.51  -154.391313    2      1      
iter:  11  06:47:11  -6.05  -4.61  -154.391254    2      1      
iter:  12  06:49:19  -6.81  -4.56  -154.391251    2      1      
iter:  13  06:51:27  -6.54  -4.60  -154.391249    2      1      
iter:  14  06:53:35  -6.93  -4.98  -154.391250    2      1      
iter:  15  06:55:42  -7.82  -4.96  -154.391251    2      1      

Converged after 15 iterations.

Dipole moment: (-11.976326, -5.738952, -0.338483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.849734
Potential:     +328.665600
External:        +0.000000
XC:             -37.808148
Entropy (-ST):   -0.327233
Local:           +6.764648
--------------------------
Free energy:   -154.554867
Extrapolated:  -154.391251

Fermi level: -4.99593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73923    0.22209
  0   208     -5.31538    0.21347
  0   209     -5.29427    0.21152
  0   210     -5.27124    0.20891

  1   207     -5.33501    0.42996
  1   208     -5.10675    0.33413
  1   209     -5.04190    0.27242
  1   210     -4.73397    0.03017



Forces in eV/Ang:
  0 Cu   -0.00686    0.00766    0.05104
  1 Cu   -0.04442    0.01117   -0.15079
  2 Cu    0.00945    0.00973   -0.00240
  3 Cu   -0.00072    0.00153   -0.01537
  4 Cu   -0.04314    0.05854   -0.00235
  5 Cu    0.04388   -0.09972   -0.12716
  6 Cu   -0.00077   -0.00219    0.00589
  7 Cu    0.01146   -0.01090    0.01714
  8 Cu    0.07101   -0.05666   -0.00266
  9 Cu   -0.08297    0.09682   -0.12879
 10 Cu    0.00266   -0.00352   -0.01443
 11 Cu   -0.01621    0.00610    0.00077
 12 Cu    0.08406   -0.03125   -0.00677
 13 Cu    0.00959    0.09652    0.01466
 14 Cu   -0.00256   -0.00634   -0.00092
 15 Cu   -0.00917   -0.00573   -0.03568
 16 Cu    0.03927    0.06523    0.07312
 17 Cu    0.04468    0.00437   -0.01309
 18 Cu    0.00045   -0.00307   -0.00183
 19 Cu    0.00435   -0.00562    0.05964
 20 Cu   -0.03326    0.01783    0.04072
 21 Cu    0.12073    0.07836   -0.08142
 22 Cu    0.00557    0.00058    0.00648
 23 Cu    0.00748   -0.00157   -0.00425
 24 Cu   -0.07631    0.01032    0.00293
 25 Cu    0.06786   -0.00155    0.00384
 26 Cu   -0.00376   -0.01128    0.00516
 27 Cu    0.00817    0.00483    0.00488
 28 Cu    0.00413   -0.00377    0.11443
 29 Cu   -0.00970    0.00259    0.01354
 30 Cu   -0.00112   -0.00352   -0.00487
 31 Cu   -0.01739    0.01278   -0.00901
 32 Cu   -0.03709   -0.07013    0.07891
 33 Cu    0.00316    0.11363   -0.13994
 34 Cu   -0.00968    0.00022   -0.01081
 35 Cu    0.01454    0.01024   -0.01774
 36 N     0.01954    0.01722   -0.00115
 37 O     0.05405   -0.15463   -0.07817
 38 C    -0.34704    0.42521    0.09204
 39 N    -0.29945    0.18407    0.34262
 40 H     0.09452    0.04689   -0.17109
 41 H    -0.00145   -0.01118    0.00562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578212    3.155279   17.586571    ( 0.0000,  0.0000,  0.0000)
  37 O      3.581383    1.058328   20.414034    ( 0.0000,  0.0000,  0.0000)
  38 C      2.661651    0.391365   20.086334    ( 0.0000,  0.0000,  0.0000)
  39 N      1.627929   -0.233328   19.939248    ( 0.0000,  0.0000,  0.0000)
  40 H      1.136933   -0.497088   19.097904    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623568    3.158296   18.608067    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:13:14  -3.13   +inf  -154.393778    3      1      
iter:   2  07:15:22  -4.05  -3.50  -154.393153    3      1      
iter:   3  07:17:30  -4.60  -3.65  -154.392263    3      1      
iter:   4  07:19:37  -4.53  -3.79  -154.391540    3      1      
iter:   5  07:21:44  -5.00  -3.93  -154.391555    3      1      
iter:   6  07:23:51  -5.39  -3.92  -154.391469    3      1      
iter:   7  07:25:59  -5.42  -4.17  -154.391562    3      1      
iter:   8  07:28:07  -5.38  -4.17  -154.391688    3      1      
iter:   9  07:30:14  -5.84  -4.33  -154.391686    2      1      
iter:  10  07:32:22  -6.10  -4.37  -154.391511    2      1      
iter:  11  07:34:29  -5.94  -4.50  -154.391422    2      1      
iter:  12  07:36:35  -6.40  -4.53  -154.391403    2      1      
iter:  13  07:38:42  -6.69  -4.58  -154.391392    2      1      
iter:  14  07:40:50  -6.73  -4.77  -154.391394    2      1      
iter:  15  07:42:56  -6.98  -4.80  -154.391408    2      1      
iter:  16  07:45:02  -7.11  -4.89  -154.391412    2      1      
iter:  17  07:47:00  -7.86  -5.06  -154.391411    2      1      

Converged after 17 iterations.

Dipole moment: (-12.000295, -5.680029, -0.338582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.899840
Potential:     +328.703312
External:        +0.000000
XC:             -37.796403
Entropy (-ST):   -0.327207
Local:           +6.765124
--------------------------
Free energy:   -154.555015
Extrapolated:  -154.391411

Fermi level: -4.99597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73927    0.22209
  0   208     -5.31541    0.21347
  0   209     -5.29435    0.21152
  0   210     -5.27140    0.20892

  1   207     -5.33510    0.42997
  1   208     -5.10668    0.33404
  1   209     -5.04185    0.27232
  1   210     -4.73400    0.03017



Forces in eV/Ang:
  0 Cu   -0.00643    0.00745    0.05101
  1 Cu   -0.04402    0.01123   -0.15059
  2 Cu    0.00985    0.01008   -0.00276
  3 Cu   -0.00010    0.00207   -0.01523
  4 Cu   -0.04338    0.05890   -0.00213
  5 Cu    0.04389   -0.09956   -0.12696
  6 Cu   -0.00085   -0.00259    0.00550
  7 Cu    0.01163   -0.01106    0.01675
  8 Cu    0.07105   -0.05670   -0.00266
  9 Cu   -0.08311    0.09679   -0.12886
 10 Cu    0.00263   -0.00331   -0.01454
 11 Cu   -0.01659    0.00588   -0.00007
 12 Cu    0.08404   -0.03137   -0.00666
 13 Cu    0.00929    0.09679    0.01477
 14 Cu   -0.00274   -0.00578   -0.00077
 15 Cu   -0.00985   -0.00443   -0.03646
 16 Cu    0.03948    0.06520    0.07322
 17 Cu    0.04489    0.00417   -0.01309
 18 Cu    0.00064   -0.00392   -0.00213
 19 Cu    0.00329   -0.00724    0.05812
 20 Cu   -0.03354    0.01792    0.04082
 21 Cu    0.12062    0.07819   -0.08147
 22 Cu    0.00537    0.00073    0.00599
 23 Cu    0.00751   -0.00224   -0.00517
 24 Cu   -0.07670    0.01036    0.00287
 25 Cu    0.06778   -0.00141    0.00383
 26 Cu   -0.00412   -0.01069    0.00475
 27 Cu    0.00832    0.00560    0.00394
 28 Cu    0.00411   -0.00363    0.11449
 29 Cu   -0.00994    0.00280    0.01355
 30 Cu   -0.00119   -0.00412   -0.00500
 31 Cu   -0.01857    0.01317   -0.00980
 32 Cu   -0.03686   -0.07040    0.07876
 33 Cu    0.00346    0.11327   -0.14016
 34 Cu   -0.00940    0.00010   -0.01088
 35 Cu    0.01488    0.00824   -0.01755
 36 N     0.02837    0.01919   -0.00335
 37 O     0.05966   -0.22465   -0.11044
 38 C    -0.34296    0.46455    0.10126
 39 N    -0.27582    0.09327    0.40296
 40 H     0.07283    0.03532   -0.21297
 41 H    -0.00118   -0.01055    0.00850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577985    3.155056   17.586504    ( 0.0000,  0.0000,  0.0000)
  37 O      3.584861    1.067535   20.419098    ( 0.0000,  0.0000,  0.0000)
  38 C      2.666805    0.398684   20.090024    ( 0.0000,  0.0000,  0.0000)
  39 N      1.633379   -0.227910   19.944113    ( 0.0000,  0.0000,  0.0000)
  40 H      1.141914   -0.493841   19.103630    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623456    3.157282   18.607964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:02:28  -3.16   +inf  -154.392480    3      1      
iter:   2  08:04:35  -4.08  -3.49  -154.391854    3      1      
iter:   3  08:06:42  -4.68  -3.67  -154.391313    3      1      
iter:   4  08:08:50  -4.66  -3.81  -154.390731    3      1      
iter:   5  08:10:58  -5.06  -4.00  -154.390737    3      1      
iter:   6  08:13:06  -5.57  -3.96  -154.390689    3      1      
iter:   7  08:15:13  -5.52  -4.20  -154.390756    3      1      
iter:   8  08:17:21  -5.56  -4.20  -154.390773    3      1      
iter:   9  08:19:28  -5.92  -4.41  -154.390783    2      1      
iter:  10  08:21:35  -6.63  -4.45  -154.390724    2      1      
iter:  11  08:23:42  -6.53  -4.51  -154.390677    2      1      
iter:  12  08:25:50  -6.25  -4.52  -154.390633    2      1      
iter:  13  08:27:57  -6.47  -4.59  -154.390622    2      1      
iter:  14  08:30:04  -6.99  -4.73  -154.390628    2      1      
iter:  15  08:32:11  -7.48  -4.83  -154.390632    2      1      

Converged after 15 iterations.

Dipole moment: (-12.026624, -5.618394, -0.339013) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.954077
Potential:     +328.732022
External:        +0.000000
XC:             -37.777750
Entropy (-ST):   -0.327238
Local:           +6.772792
--------------------------
Free energy:   -154.554252
Extrapolated:  -154.390632

Fermi level: -4.99661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73987    0.22209
  0   208     -5.31592    0.21346
  0   209     -5.29490    0.21151
  0   210     -5.27193    0.20891

  1   207     -5.33571    0.42997
  1   208     -5.10721    0.33395
  1   209     -5.04254    0.27238
  1   210     -4.73468    0.03018



Forces in eV/Ang:
  0 Cu   -0.00660    0.00757    0.05066
  1 Cu   -0.04420    0.01131   -0.15088
  2 Cu    0.00958    0.00988   -0.00277
  3 Cu    0.00066    0.00038   -0.00973
  4 Cu   -0.04329    0.05873   -0.00246
  5 Cu    0.04391   -0.09973   -0.12721
  6 Cu   -0.00078   -0.00244    0.00544
  7 Cu    0.01084   -0.01080    0.01942
  8 Cu    0.07101   -0.05671   -0.00312
  9 Cu   -0.08304    0.09682   -0.12897
 10 Cu    0.00281   -0.00326   -0.01458
 11 Cu   -0.01652    0.00713    0.00570
 12 Cu    0.08403   -0.03129   -0.00706
 13 Cu    0.00941    0.09672    0.01461
 14 Cu   -0.00261   -0.00629   -0.00120
 15 Cu   -0.00944   -0.00604   -0.02943
 16 Cu    0.03946    0.06525    0.07294
 17 Cu    0.04479    0.00415   -0.01316
 18 Cu    0.00028   -0.00355   -0.00246
 19 Cu    0.00087   -0.00934    0.05779
 20 Cu   -0.03337    0.01784    0.04050
 21 Cu    0.12064    0.07829   -0.08174
 22 Cu    0.00527    0.00072    0.00590
 23 Cu    0.00663   -0.00073   -0.00089
 24 Cu   -0.07653    0.01038    0.00257
 25 Cu    0.06783   -0.00141    0.00369
 26 Cu   -0.00386   -0.01094    0.00448
 27 Cu    0.00743    0.00512    0.00891
 28 Cu    0.00406   -0.00367    0.11425
 29 Cu   -0.00983    0.00266    0.01340
 30 Cu   -0.00101   -0.00393   -0.00497
 31 Cu   -0.01721    0.01265   -0.00656
 32 Cu   -0.03699   -0.07041    0.07852
 33 Cu    0.00333    0.11345   -0.14035
 34 Cu   -0.00949    0.00034   -0.01091
 35 Cu    0.01566    0.00871   -0.01259
 36 N     0.03879    0.02683   -0.00068
 37 O     0.06499   -0.24009   -0.09015
 38 C    -0.39186    0.42050    0.10306
 39 N    -0.31106    0.02014    0.39561
 40 H     0.08439    0.04047   -0.20310
 41 H    -0.00060   -0.01020    0.01087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577860    3.154972   17.586435    ( 0.0000,  0.0000,  0.0000)
  37 O      3.588847    1.075552   20.422356    ( 0.0000,  0.0000,  0.0000)
  38 C      2.669781    0.407362   20.093596    ( 0.0000,  0.0000,  0.0000)
  39 N      1.635996   -0.220220   19.950208    ( 0.0000,  0.0000,  0.0000)
  40 H      1.150044   -0.490336   19.108250    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623116    3.156484   18.607849    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:53:44  -3.17   +inf  -154.395055    3      1      
iter:   2  08:55:52  -4.10  -3.43  -154.394085    3      1      
iter:   3  08:57:59  -4.73  -3.61  -154.393359    3      1      
iter:   4  09:00:07  -4.56  -3.74  -154.392569    3      1      
iter:   5  09:02:14  -5.05  -3.92  -154.392584    3      1      
iter:   6  09:04:21  -5.47  -3.89  -154.392482    3      1      
iter:   7  09:06:29  -5.41  -4.17  -154.392550    3      1      
iter:   8  09:08:36  -5.50  -4.15  -154.392585    3      1      
iter:   9  09:10:43  -5.79  -4.37  -154.392644    2      1      
iter:  10  09:12:51  -6.23  -4.37  -154.392506    2      1      
iter:  11  09:14:58  -6.22  -4.48  -154.392438    2      1      
iter:  12  09:17:05  -6.25  -4.51  -154.392394    2      1      
iter:  13  09:19:12  -6.62  -4.60  -154.392387    2      1      
iter:  14  09:21:20  -7.19  -4.74  -154.392406    2      1      
iter:  15  09:23:26  -7.59  -4.89  -154.392408    2      1      

Converged after 15 iterations.

Dipole moment: (-12.031508, -5.587418, -0.339635) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.920229
Potential:     +328.682784
External:        +0.000000
XC:             -37.771818
Entropy (-ST):   -0.327228
Local:           +6.780469
--------------------------
Free energy:   -154.556022
Extrapolated:  -154.392408

Fermi level: -4.99712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74041    0.22209
  0   208     -5.31644    0.21346
  0   209     -5.29553    0.21152
  0   210     -5.27270    0.20894

  1   207     -5.33627    0.42997
  1   208     -5.10769    0.33392
  1   209     -5.04294    0.27226
  1   210     -4.73516    0.03017



Forces in eV/Ang:
  0 Cu   -0.00631    0.00735    0.05093
  1 Cu   -0.04397    0.01118   -0.15030
  2 Cu    0.00965    0.01001   -0.00275
  3 Cu    0.00107    0.00097   -0.01242
  4 Cu   -0.04343    0.05904   -0.00212
  5 Cu    0.04387   -0.09950   -0.12655
  6 Cu   -0.00079   -0.00280    0.00508
  7 Cu    0.01158   -0.01088    0.01567
  8 Cu    0.07106   -0.05670   -0.00288
  9 Cu   -0.08312    0.09678   -0.12845
 10 Cu    0.00245   -0.00319   -0.01491
 11 Cu   -0.01716    0.00681    0.00283
 12 Cu    0.08401   -0.03145   -0.00678
 13 Cu    0.00932    0.09675    0.01524
 14 Cu   -0.00272   -0.00557   -0.00082
 15 Cu   -0.01023   -0.00469   -0.03312
 16 Cu    0.03960    0.06526    0.07308
 17 Cu    0.04497    0.00421   -0.01280
 18 Cu    0.00064   -0.00394   -0.00190
 19 Cu    0.00179   -0.00879    0.05476
 20 Cu   -0.03360    0.01793    0.04079
 21 Cu    0.12060    0.07824   -0.08111
 22 Cu    0.00548    0.00070    0.00520
 23 Cu    0.00745   -0.00203   -0.00408
 24 Cu   -0.07680    0.01031    0.00286
 25 Cu    0.06772   -0.00144    0.00427
 26 Cu   -0.00391   -0.01066    0.00420
 27 Cu    0.00796    0.00539    0.00457
 28 Cu    0.00405   -0.00354    0.11443
 29 Cu   -0.00996    0.00287    0.01393
 30 Cu   -0.00133   -0.00418   -0.00465
 31 Cu   -0.01972    0.01408   -0.00966
 32 Cu   -0.03682   -0.07053    0.07861
 33 Cu    0.00349    0.11322   -0.13993
 34 Cu   -0.00932    0.00017   -0.01096
 35 Cu    0.01549    0.00580   -0.01467
 36 N     0.04138    0.02664   -0.00408
 37 O    -0.04189   -0.29218   -0.09369
 38 C    -0.35833    0.39844    0.13726
 39 N    -0.36335   -0.07457    0.39662
 40 H     0.07447    0.02849   -0.21728
 41 H     0.00040   -0.00839    0.01253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577764    3.154912   17.586386    ( 0.0000,  0.0000,  0.0000)
  37 O      3.592907    1.083170   20.426573    ( 0.0000,  0.0000,  0.0000)
  38 C      2.672532    0.416601   20.097510    ( 0.0000,  0.0000,  0.0000)
  39 N      1.639828   -0.215373   19.956013    ( 0.0000,  0.0000,  0.0000)
  40 H      1.158186   -0.488284   19.113061    ( 0.0000,  0.0000,  0.0000)
  41 H      2.622697    3.155631   18.607817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:40:56  -3.18   +inf  -154.395154    3      1      
iter:   2  09:43:04  -4.09  -3.41  -154.393856    3      1      
iter:   3  09:45:12  -4.70  -3.62  -154.393298    3      1      
iter:   4  09:47:19  -4.70  -3.78  -154.392844    3      1      
iter:   5  09:49:25  -5.15  -3.91  -154.392846    3      1      
iter:   6  09:51:32  -5.44  -3.87  -154.392708    3      1      
iter:   7  09:53:40  -5.47  -4.16  -154.392726    3      1      
iter:   8  09:55:47  -5.54  -4.17  -154.392743    3      1      
iter:   9  09:57:54  -5.90  -4.41  -154.392767    2      1      
iter:  10  10:00:01  -6.68  -4.45  -154.392716    2      1      
iter:  11  10:02:09  -6.25  -4.49  -154.392646    2      1      
iter:  12  10:04:16  -6.24  -4.51  -154.392621    2      1      
iter:  13  10:06:23  -6.57  -4.70  -154.392625    2      1      
iter:  14  10:08:29  -6.82  -4.72  -154.392638    2      1      
iter:  15  10:10:36  -6.99  -4.75  -154.392642    2      1      
iter:  16  10:12:42  -7.72  -4.93  -154.392642    2      1      

Converged after 16 iterations.

Dipole moment: (-12.050341, -5.534683, -0.340073) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.170764
Potential:     +328.883057
External:        +0.000000
XC:             -37.731606
Entropy (-ST):   -0.327249
Local:           +6.790296
--------------------------
Free energy:   -154.556266
Extrapolated:  -154.392642

Fermi level: -4.99771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74103    0.22209
  0   208     -5.31677    0.21344
  0   209     -5.29594    0.21150
  0   210     -5.27316    0.20893

  1   207     -5.33690    0.42998
  1   208     -5.10814    0.33380
  1   209     -5.04362    0.27235
  1   210     -4.73572    0.03016



Forces in eV/Ang:
  0 Cu   -0.00641    0.00745    0.05113
  1 Cu   -0.04411    0.01114   -0.15091
  2 Cu    0.00945    0.00967   -0.00178
  3 Cu    0.00000    0.00135   -0.01406
  4 Cu   -0.04342    0.05891   -0.00195
  5 Cu    0.04383   -0.09964   -0.12737
  6 Cu   -0.00086   -0.00239    0.00630
  7 Cu    0.01080   -0.01082    0.01623
  8 Cu    0.07104   -0.05675   -0.00250
  9 Cu   -0.08314    0.09685   -0.12903
 10 Cu    0.00283   -0.00324   -0.01354
 11 Cu   -0.01544    0.00621    0.00032
 12 Cu    0.08404   -0.03135   -0.00642
 13 Cu    0.00939    0.09670    0.01451
 14 Cu   -0.00248   -0.00663   -0.00080
 15 Cu   -0.00903   -0.00568   -0.03595
 16 Cu    0.03958    0.06524    0.07337
 17 Cu    0.04491    0.00417   -0.01363
 18 Cu    0.00005   -0.00344   -0.00198
 19 Cu   -0.00083   -0.00992    0.05368
 20 Cu   -0.03353    0.01790    0.04100
 21 Cu    0.12063    0.07834   -0.08197
 22 Cu    0.00517    0.00079    0.00682
 23 Cu    0.00644   -0.00128   -0.00488
 24 Cu   -0.07671    0.01038    0.00307
 25 Cu    0.06781   -0.00146    0.00366
 26 Cu   -0.00394   -0.01092    0.00565
 27 Cu    0.00796    0.00559    0.00331
 28 Cu    0.00407   -0.00359    0.11473
 29 Cu   -0.00988    0.00279    0.01305
 30 Cu   -0.00066   -0.00383   -0.00461
 31 Cu   -0.01739    0.01284   -0.01127
 32 Cu   -0.03687   -0.07053    0.07888
 33 Cu    0.00350    0.11342   -0.14073
 34 Cu   -0.00935    0.00042   -0.00948
 35 Cu    0.01464    0.00769   -0.01610
 36 N     0.04344    0.02613   -0.00053
 37 O    -0.11794   -0.29605   -0.11207
 38 C    -0.38391    0.34805    0.14552
 39 N    -0.31028   -0.02843    0.39302
 40 H     0.05800    0.01849   -0.24259
 41 H     0.00148   -0.00703    0.01180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577725    3.154929   17.586395    ( 0.0000,  0.0000,  0.0000)
  37 O      3.596428    1.088360   20.427898    ( 0.0000,  0.0000,  0.0000)
  38 C      2.671528    0.428727   20.101604    ( 0.0000,  0.0000,  0.0000)
  39 N      1.641374   -0.207532   19.963456    ( 0.0000,  0.0000,  0.0000)
  40 H      1.170613   -0.487495   19.115441    ( 0.0000,  0.0000,  0.0000)
  41 H      2.621866    3.155095   18.607785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:26:09  -3.09   +inf  -154.397896    2      1      
iter:   2  10:28:17  -3.96  -3.80  -154.398091    2      1      
iter:   3  10:30:24  -4.56  -3.82  -154.398084    2      1      
iter:   4  10:32:31  -5.06  -3.83  -154.397937    2      1      
iter:   5  10:34:38  -4.63  -3.84  -154.397400    2      1      
iter:   6  10:36:45  -5.25  -4.00  -154.397283    2      1      
iter:   7  10:38:53  -5.65  -4.20  -154.397181    2      1      
iter:   8  10:41:01  -5.67  -4.20  -154.397154    2      1      
iter:   9  10:43:08  -5.41  -4.17  -154.397213    3      1      
iter:  10  10:45:16  -5.86  -4.59  -154.397217    2      1      
iter:  11  10:47:23  -6.82  -4.66  -154.397205    2      1      
iter:  12  10:49:31  -6.51  -4.65  -154.397183    2      1      
iter:  13  10:51:39  -6.66  -4.72  -154.397174    2      1      
iter:  14  10:53:47  -7.42  -4.94  -154.397173    2      1      

Converged after 14 iterations.

Dipole moment: (-12.041426, -5.522902, -0.341393) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.802094
Potential:     +328.545390
External:        +0.000000
XC:             -37.780712
Entropy (-ST):   -0.327278
Local:           +6.803882
--------------------------
Free energy:   -154.560812
Extrapolated:  -154.397173

Fermi level: -4.99875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74206    0.22209
  0   208     -5.31765    0.21343
  0   209     -5.29701    0.21151
  0   210     -5.27451    0.20896

  1   207     -5.33795    0.42998
  1   208     -5.10917    0.33380
  1   209     -5.04454    0.27223
  1   210     -4.73683    0.03018



Forces in eV/Ang:
  0 Cu   -0.00624    0.00740    0.05165
  1 Cu   -0.04411    0.01146   -0.15037
  2 Cu    0.00969    0.00965   -0.00337
  3 Cu    0.00175    0.00144   -0.01062
  4 Cu   -0.04341    0.05913   -0.00139
  5 Cu    0.04406   -0.09972   -0.12674
  6 Cu   -0.00080   -0.00305    0.00433
  7 Cu    0.01144   -0.01077    0.01760
  8 Cu    0.07112   -0.05675   -0.00210
  9 Cu   -0.08318    0.09673   -0.12888
 10 Cu    0.00188   -0.00293   -0.01508
 11 Cu   -0.01591    0.00696    0.00273
 12 Cu    0.08405   -0.03145   -0.00606
 13 Cu    0.00940    0.09702    0.01486
 14 Cu   -0.00285   -0.00548   -0.00165
 15 Cu   -0.00950   -0.00431   -0.03238
 16 Cu    0.03962    0.06527    0.07380
 17 Cu    0.04492    0.00427   -0.01303
 18 Cu    0.00080   -0.00409   -0.00280
 19 Cu    0.00061   -0.01027    0.05481
 20 Cu   -0.03363    0.01793    0.04140
 21 Cu    0.12095    0.07811   -0.08151
 22 Cu    0.00569    0.00078    0.00469
 23 Cu    0.00697   -0.00146   -0.00221
 24 Cu   -0.07692    0.01028    0.00343
 25 Cu    0.06779   -0.00145    0.00395
 26 Cu   -0.00396   -0.01058    0.00389
 27 Cu    0.00699    0.00560    0.00570
 28 Cu    0.00401   -0.00352    0.11516
 29 Cu   -0.01009    0.00277    0.01345
 30 Cu   -0.00139   -0.00399   -0.00576
 31 Cu   -0.01936    0.01262   -0.00871
 32 Cu   -0.03685   -0.07064    0.07925
 33 Cu    0.00326    0.11315   -0.14030
 34 Cu   -0.00888    0.00010   -0.01095
 35 Cu    0.01436    0.00623   -0.01410
 36 N     0.04193    0.02177   -0.00256
 37 O    -0.06342   -0.24473   -0.10419
 38 C    -0.32100    0.23050    0.13523
 39 N    -0.38249   -0.10867    0.30543
 40 H     0.06841    0.01956   -0.20673
 41 H     0.00363   -0.00501    0.01394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577823    3.154998   17.586362    ( 0.0000,  0.0000,  0.0000)
  37 O      3.600713    1.092953   20.427976    ( 0.0000,  0.0000,  0.0000)
  38 C      2.669374    0.440566   20.105603    ( 0.0000,  0.0000,  0.0000)
  39 N      1.640258   -0.199939   19.970821    ( 0.0000,  0.0000,  0.0000)
  40 H      1.184993   -0.487214   19.116965    ( 0.0000,  0.0000,  0.0000)
  41 H      2.620903    3.154722   18.607822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:13:17  -3.05   +inf  -154.403134    3      1      
iter:   2  11:15:25  -3.90  -3.47  -154.402562    2      1      
iter:   3  11:17:32  -4.48  -3.64  -154.402236    3      1      
iter:   4  11:19:39  -4.53  -3.77  -154.401780    3      1      
iter:   5  11:21:46  -4.90  -3.82  -154.401886    3      1      
iter:   6  11:23:53  -5.09  -3.76  -154.401581    3      1      
iter:   7  11:26:00  -5.23  -4.07  -154.401630    3      1      
iter:   8  11:28:08  -5.34  -4.09  -154.401566    3      1      
iter:   9  11:30:15  -5.79  -4.33  -154.401610    2      1      
iter:  10  11:32:22  -6.06  -4.36  -154.401474    2      1      
iter:  11  11:34:30  -5.85  -4.49  -154.401443    2      1      
iter:  12  11:36:38  -6.79  -4.57  -154.401459    2      1      
iter:  13  11:38:45  -6.69  -4.70  -154.401470    2      1      
iter:  14  11:40:52  -6.85  -4.72  -154.401481    2      1      
iter:  15  11:42:59  -6.54  -4.75  -154.401472    2      1      
iter:  16  11:44:57  -6.96  -4.92  -154.401469    2      1      
iter:  17  11:46:55  -7.76  -4.96  -154.401459    2      1      

Converged after 17 iterations.

Dipole moment: (-12.011129, -5.546828, -0.341812) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.911047
Potential:     +328.619965
External:        +0.000000
XC:             -37.757177
Entropy (-ST):   -0.327324
Local:           +6.810462
--------------------------
Free energy:   -154.565121
Extrapolated:  -154.401459

Fermi level: -4.99969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74313    0.22209
  0   208     -5.31839    0.21341
  0   209     -5.29795    0.21151
  0   210     -5.27568    0.20899

  1   207     -5.33898    0.42999
  1   208     -5.11009    0.33378
  1   209     -5.04545    0.27219
  1   210     -4.73784    0.03020



Forces in eV/Ang:
  0 Cu   -0.00622    0.00738    0.05013
  1 Cu   -0.04405    0.01115   -0.15117
  2 Cu    0.00935    0.00946   -0.00122
  3 Cu    0.00144    0.00109   -0.01122
  4 Cu   -0.04344    0.05913   -0.00291
  5 Cu    0.04382   -0.09965   -0.12753
  6 Cu   -0.00087   -0.00270    0.00613
  7 Cu    0.01107   -0.01068    0.01710
  8 Cu    0.07116   -0.05672   -0.00356
  9 Cu   -0.08318    0.09685   -0.12930
 10 Cu    0.00223   -0.00316   -0.01307
 11 Cu   -0.01547    0.00695    0.00154
 12 Cu    0.08404   -0.03148   -0.00745
 13 Cu    0.00943    0.09671    0.01411
 14 Cu   -0.00260   -0.00616   -0.00018
 15 Cu   -0.00980   -0.00522   -0.03498
 16 Cu    0.03962    0.06521    0.07230
 17 Cu    0.04498    0.00423   -0.01395
 18 Cu    0.00019   -0.00368   -0.00106
 19 Cu    0.00018   -0.00974    0.05380
 20 Cu   -0.03372    0.01799    0.03999
 21 Cu    0.12071    0.07838   -0.08232
 22 Cu    0.00538    0.00068    0.00636
 23 Cu    0.00632   -0.00155   -0.00343
 24 Cu   -0.07695    0.01029    0.00199
 25 Cu    0.06776   -0.00150    0.00324
 26 Cu   -0.00390   -0.01065    0.00600
 27 Cu    0.00785    0.00570    0.00416
 28 Cu    0.00405   -0.00356    0.11372
 29 Cu   -0.00987    0.00283    0.01256
 30 Cu   -0.00073   -0.00378   -0.00386
 31 Cu   -0.01784    0.01289   -0.01018
 32 Cu   -0.03681   -0.07060    0.07774
 33 Cu    0.00349    0.11332   -0.14126
 34 Cu   -0.00889    0.00038   -0.00858
 35 Cu    0.01431    0.00746   -0.01599
 36 N     0.03703    0.01910   -0.00352
 37 O    -0.10993   -0.22680   -0.10052
 38 C    -0.26459    0.14724    0.14880
 39 N    -0.37463   -0.11834    0.31527
 40 H     0.04736   -0.00383   -0.22370
 41 H     0.00606   -0.00318    0.01285

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577973    3.155114   17.586295    ( 0.0000,  0.0000,  0.0000)
  37 O      3.604428    1.096468   20.426600    ( 0.0000,  0.0000,  0.0000)
  38 C      2.666040    0.452678   20.109802    ( 0.0000,  0.0000,  0.0000)
  39 N      1.637635   -0.191671   19.979191    ( 0.0000,  0.0000,  0.0000)
  40 H      1.201524   -0.488145   19.116927    ( 0.0000,  0.0000,  0.0000)
  41 H      2.619747    3.154548   18.607891    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:02:23  -2.98   +inf  -154.407889    3      1      
iter:   2  12:04:33  -3.81  -3.43  -154.407281    3      1      
iter:   3  12:06:41  -4.39  -3.59  -154.406838    3      1      
iter:   4  12:08:47  -4.47  -3.70  -154.406426    3      1      
iter:   5  12:10:54  -4.93  -3.72  -154.406519    3      1      
iter:   6  12:13:01  -5.04  -3.67  -154.406029    3      1      
iter:   7  12:15:08  -5.07  -4.03  -154.406112    3      1      
iter:   8  12:17:16  -5.48  -4.01  -154.406017    3      1      
iter:   9  12:19:24  -5.72  -4.23  -154.406057    3      1      
iter:  10  12:21:31  -6.37  -4.35  -154.406007    2      1      
iter:  11  12:23:39  -6.23  -4.45  -154.405955    2      1      
iter:  12  12:25:47  -5.84  -4.45  -154.405901    2      1      
iter:  13  12:27:54  -6.71  -4.56  -154.405904    2      1      
iter:  14  12:30:01  -6.91  -4.62  -154.405913    2      1      
iter:  15  12:32:07  -7.11  -4.75  -154.405920    2      1      
iter:  16  12:34:14  -6.45  -4.81  -154.405960    2      1      
iter:  17  12:36:20  -7.23  -4.89  -154.405954    2      1      
iter:  18  12:38:30  -7.82  -4.89  -154.405941    2      1      

Converged after 18 iterations.

Dipole moment: (-11.949460, -5.622206, -0.342982) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.929079
Potential:     +328.608705
External:        +0.000000
XC:             -37.741115
Entropy (-ST):   -0.327341
Local:           +6.819219
--------------------------
Free energy:   -154.569612
Extrapolated:  -154.405941

Fermi level: -5.00111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74465    0.22209
  0   208     -5.31956    0.21339
  0   209     -5.29935    0.21151
  0   210     -5.27743    0.20903

  1   207     -5.34048    0.43000
  1   208     -5.11156    0.33383
  1   209     -5.04675    0.27207
  1   210     -4.73935    0.03023



Forces in eV/Ang:
  0 Cu   -0.00606    0.00724    0.04931
  1 Cu   -0.04398    0.01109   -0.15067
  2 Cu    0.00931    0.00942   -0.00141
  3 Cu    0.00209    0.00036   -0.00843
  4 Cu   -0.04350    0.05934   -0.00376
  5 Cu    0.04377   -0.09955   -0.12686
  6 Cu   -0.00093   -0.00288    0.00552
  7 Cu    0.01068   -0.01031    0.01860
  8 Cu    0.07131   -0.05662   -0.00432
  9 Cu   -0.08318    0.09679   -0.12868
 10 Cu    0.00181   -0.00323   -0.01342
 11 Cu   -0.01561    0.00712    0.00385
 12 Cu    0.08406   -0.03169   -0.00828
 13 Cu    0.00943    0.09666    0.01468
 14 Cu   -0.00237   -0.00560   -0.00036
 15 Cu   -0.00962   -0.00524   -0.03264
 16 Cu    0.03964    0.06518    0.07139
 17 Cu    0.04509    0.00435   -0.01326
 18 Cu    0.00057   -0.00365   -0.00101
 19 Cu    0.00118   -0.00901    0.05425
 20 Cu   -0.03393    0.01813    0.03922
 21 Cu    0.12072    0.07837   -0.08164
 22 Cu    0.00567    0.00063    0.00557
 23 Cu    0.00634   -0.00134   -0.00113
 24 Cu   -0.07713    0.01021    0.00123
 25 Cu    0.06767   -0.00152    0.00365
 26 Cu   -0.00418   -0.01042    0.00572
 27 Cu    0.00734    0.00557    0.00613
 28 Cu    0.00409   -0.00358    0.11296
 29 Cu   -0.00992    0.00295    0.01319
 30 Cu   -0.00097   -0.00386   -0.00367
 31 Cu   -0.01734    0.01271   -0.00849
 32 Cu   -0.03677   -0.07055    0.07693
 33 Cu    0.00350    0.11316   -0.14065
 34 Cu   -0.00876    0.00005   -0.00865
 35 Cu    0.01411    0.00806   -0.01558
 36 N     0.03223    0.01507   -0.00012
 37 O    -0.14544   -0.18802   -0.07742
 38 C    -0.23129    0.02958    0.15502
 39 N    -0.38506   -0.20217    0.25610
 40 H     0.04874   -0.01784   -0.17410
 41 H     0.00881   -0.00100    0.00893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578184    3.155255   17.586282    ( 0.0000,  0.0000,  0.0000)
  37 O      3.607655    1.100156   20.425483    ( 0.0000,  0.0000,  0.0000)
  38 C      2.662656    0.463594   20.114266    ( 0.0000,  0.0000,  0.0000)
  39 N      1.634815   -0.185137   19.987181    ( 0.0000,  0.0000,  0.0000)
  40 H      1.218288   -0.489737   19.117168    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618607    3.154393   18.607945    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:47:30  -3.02   +inf  -154.410800    4      1      
iter:   2  12:49:38  -3.85  -3.35  -154.409464    3      1      
iter:   3  12:51:46  -4.42  -3.53  -154.408849    3      1      
iter:   4  12:53:53  -4.58  -3.65  -154.408482    3      1      
iter:   5  12:56:00  -5.07  -3.77  -154.408516    3      1      
iter:   6  12:58:07  -5.11  -3.72  -154.408117    3      1      
iter:   7  13:00:14  -4.93  -4.03  -154.408292    3      1      
iter:   8  13:02:21  -5.68  -3.87  -154.408089    3      1      
iter:   9  13:04:29  -5.46  -4.03  -154.408041    3      1      
iter:  10  13:06:36  -6.29  -4.36  -154.408013    2      1      
iter:  11  13:08:43  -6.39  -4.40  -154.407986    2      1      
iter:  12  13:10:50  -6.12  -4.44  -154.407941    2      1      
iter:  13  13:12:56  -6.30  -4.55  -154.407941    2      1      
iter:  14  13:15:02  -7.08  -4.57  -154.407949    2      1      
iter:  15  13:17:09  -6.41  -4.59  -154.407991    2      1      
iter:  16  13:19:15  -7.04  -4.73  -154.407990    2      1      
iter:  17  13:21:13  -7.25  -4.75  -154.407997    2      1      
iter:  18  13:23:11  -7.92  -4.78  -154.407988    2      1      

Converged after 18 iterations.

Dipole moment: (-11.890477, -5.695726, -0.342486) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.055143
Potential:     +328.689698
External:        +0.000000
XC:             -37.705316
Entropy (-ST):   -0.327361
Local:           +6.826454
--------------------------
Free energy:   -154.571669
Extrapolated:  -154.407988

Fermi level: -5.00001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74369    0.22209
  0   208     -5.31816    0.21336
  0   209     -5.29819    0.21150
  0   210     -5.27662    0.20907

  1   207     -5.33948    0.43002
  1   208     -5.11046    0.33382
  1   209     -5.04557    0.27198
  1   210     -4.73823    0.03022



Forces in eV/Ang:
  0 Cu   -0.00599    0.00722    0.05156
  1 Cu   -0.04395    0.01123   -0.14964
  2 Cu    0.00918    0.00927   -0.00151
  3 Cu    0.00190    0.00019   -0.01218
  4 Cu   -0.04348    0.05946   -0.00156
  5 Cu    0.04392   -0.09963   -0.12584
  6 Cu   -0.00087   -0.00314    0.00499
  7 Cu    0.01043   -0.01022    0.01377
  8 Cu    0.07135   -0.05663   -0.00216
  9 Cu   -0.08321    0.09681   -0.12761
 10 Cu    0.00147   -0.00309   -0.01401
 11 Cu   -0.01598    0.00650   -0.00068
 12 Cu    0.08407   -0.03170   -0.00610
 13 Cu    0.00941    0.09677    0.01564
 14 Cu   -0.00222   -0.00526   -0.00091
 15 Cu   -0.00938   -0.00491   -0.03842
 16 Cu    0.03967    0.06520    0.07334
 17 Cu    0.04508    0.00441   -0.01260
 18 Cu    0.00081   -0.00371   -0.00111
 19 Cu    0.00353   -0.00660    0.05067
 20 Cu   -0.03396    0.01814    0.04138
 21 Cu    0.12089    0.07828   -0.08066
 22 Cu    0.00599    0.00072    0.00489
 23 Cu    0.00710   -0.00205   -0.00568
 24 Cu   -0.07722    0.01014    0.00345
 25 Cu    0.06766   -0.00154    0.00450
 26 Cu   -0.00432   -0.01039    0.00573
 27 Cu    0.00764    0.00568    0.00074
 28 Cu    0.00405   -0.00356    0.11499
 29 Cu   -0.01006    0.00293    0.01410
 30 Cu   -0.00115   -0.00400   -0.00397
 31 Cu   -0.01823    0.01382   -0.01200
 32 Cu   -0.03678   -0.07060    0.07889
 33 Cu    0.00337    0.11305   -0.13973
 34 Cu   -0.00870    0.00007   -0.00869
 35 Cu    0.01363    0.00683   -0.01920
 36 N     0.02302    0.01045   -0.00206
 37 O    -0.20197   -0.13871   -0.08385
 38 C    -0.20103   -0.08705    0.14969
 39 N    -0.29919   -0.24399    0.21807
 40 H     0.03274   -0.02879   -0.15784
 41 H     0.01090    0.00087    0.00692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578367    3.155377   17.586240    ( 0.0000,  0.0000,  0.0000)
  37 O      3.609880    1.104171   20.424295    ( 0.0000,  0.0000,  0.0000)
  38 C      2.659316    0.473409   20.118975    ( 0.0000,  0.0000,  0.0000)
  39 N      1.632831   -0.179895   19.995042    ( 0.0000,  0.0000,  0.0000)
  40 H      1.234890   -0.491744   19.117354    ( 0.0000,  0.0000,  0.0000)
  41 H      2.617504    3.154231   18.608014    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:39  -3.09   +inf  -154.409873    3      1      
iter:   2  13:36:47  -3.92  -3.45  -154.409175    2      1      
iter:   3  13:38:55  -4.50  -3.65  -154.408927    3      1      
iter:   4  13:41:02  -4.66  -3.79  -154.408690    3      1      
iter:   5  13:43:09  -5.00  -3.81  -154.408767    3      1      
iter:   6  13:45:16  -5.22  -3.74  -154.408474    3      1      
iter:   7  13:47:23  -5.14  -4.09  -154.408676    3      1      
iter:   8  13:49:31  -5.48  -4.01  -154.408400    3      1      
iter:   9  13:51:39  -5.89  -4.23  -154.408377    3      1      
iter:  10  13:53:46  -6.37  -4.33  -154.408358    2      1      
iter:  11  13:55:54  -5.99  -4.42  -154.408354    2      1      
iter:  12  13:58:01  -6.11  -4.52  -154.408386    2      1      
iter:  13  14:00:07  -7.02  -4.66  -154.408379    2      1      
iter:  14  14:02:05  -7.70  -4.68  -154.408375    2      1      

Converged after 14 iterations.

Dipole moment: (-11.836316, -5.761936, -0.343160) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.210873
Potential:     +328.801764
External:        +0.000000
XC:             -37.669841
Entropy (-ST):   -0.327438
Local:           +6.834293
--------------------------
Free energy:   -154.572093
Extrapolated:  -154.408375

Fermi level: -5.00068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74451    0.22209
  0   208     -5.31817    0.21331
  0   209     -5.29856    0.21147
  0   210     -5.27715    0.20905

  1   207     -5.34021    0.43003
  1   208     -5.11101    0.33372
  1   209     -5.04635    0.27210
  1   210     -4.73899    0.03025



Forces in eV/Ang:
  0 Cu   -0.00619    0.00731    0.05316
  1 Cu   -0.04419    0.01135   -0.14992
  2 Cu    0.00935    0.00824   -0.00194
  3 Cu    0.00474   -0.00095   -0.00640
  4 Cu   -0.04345    0.05936    0.00000
  5 Cu    0.04401   -0.09991   -0.12628
  6 Cu   -0.00116   -0.00215    0.00431
  7 Cu    0.01059   -0.00940    0.01539
  8 Cu    0.07117   -0.05681   -0.00056
  9 Cu   -0.08329    0.09681   -0.12790
 10 Cu    0.00163   -0.00307   -0.01420
 11 Cu   -0.01436    0.00909    0.00362
 12 Cu    0.08413   -0.03151   -0.00452
 13 Cu    0.00960    0.09691    0.01525
 14 Cu   -0.00233   -0.00675   -0.00258
 15 Cu   -0.01002   -0.00651   -0.03327
 16 Cu    0.03984    0.06541    0.07507
 17 Cu    0.04510    0.00455   -0.01295
 18 Cu    0.00024   -0.00321   -0.00294
 19 Cu    0.00286   -0.00846    0.05238
 20 Cu   -0.03374    0.01800    0.04294
 21 Cu    0.12133    0.07834   -0.08111
 22 Cu    0.00519    0.00076    0.00433
 23 Cu    0.00534   -0.00038   -0.00211
 24 Cu   -0.07711    0.01016    0.00496
 25 Cu    0.06771   -0.00169    0.00439
 26 Cu   -0.00432   -0.01078    0.00532
 27 Cu    0.00595    0.00493    0.00337
 28 Cu    0.00385   -0.00339    0.11676
 29 Cu   -0.01015    0.00278    0.01359
 30 Cu   -0.00029   -0.00308   -0.00609
 31 Cu   -0.01638    0.01176   -0.00988
 32 Cu   -0.03683   -0.07088    0.08057
 33 Cu    0.00304    0.11311   -0.14011
 34 Cu   -0.00806    0.00037   -0.00890
 35 Cu    0.01360    0.01035   -0.01812
 36 N     0.01536    0.00539    0.00529
 37 O    -0.20236   -0.07010   -0.08544
 38 C    -0.15066   -0.17221    0.16889
 39 N    -0.25036   -0.25645    0.15744
 40 H     0.02513   -0.01773   -0.11543
 41 H     0.01291    0.00261    0.00363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578558    3.155511   17.586302    ( 0.0000,  0.0000,  0.0000)
  37 O      3.611826    1.107789   20.421853    ( 0.0000,  0.0000,  0.0000)
  38 C      2.654840    0.482940   20.124396    ( 0.0000,  0.0000,  0.0000)
  39 N      1.629851   -0.175288   20.003169    ( 0.0000,  0.0000,  0.0000)
  40 H      1.253066   -0.494559   19.116739    ( 0.0000,  0.0000,  0.0000)
  41 H      2.616300    3.154217   18.608087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:38  -3.02   +inf  -154.410711    3      1      
iter:   2  14:23:46  -3.84  -3.42  -154.409923    3      1      
iter:   3  14:25:53  -4.40  -3.57  -154.409187    3      1      
iter:   4  14:28:00  -4.22  -3.70  -154.408359    3      1      
iter:   5  14:30:08  -4.88  -3.79  -154.408482    3      1      
iter:   6  14:32:15  -5.61  -3.76  -154.408238    3      1      
iter:   7  14:34:22  -4.59  -3.82  -154.408385    3      1      
iter:   8  14:36:29  -5.48  -4.10  -154.408293    2      1      
iter:   9  14:38:36  -5.80  -4.14  -154.408104    3      1      
iter:  10  14:40:44  -5.86  -4.22  -154.407941    3      1      
iter:  11  14:42:52  -6.57  -4.33  -154.407955    2      1      
iter:  12  14:44:59  -7.18  -4.34  -154.407948    2      1      
iter:  13  14:47:07  -5.33  -4.36  -154.407896    3      1      
iter:  14  14:49:13  -6.08  -4.59  -154.407883    2      1      
iter:  15  14:51:20  -6.64  -4.65  -154.407862    2      1      
iter:  16  14:53:27  -6.97  -4.74  -154.407866    2      1      
iter:  17  14:55:34  -6.68  -4.79  -154.407878    2      1      
iter:  18  14:57:32  -6.85  -4.85  -154.407882    2      1      
iter:  19  14:59:30  -7.40  -4.89  -154.407870    2      1      

Converged after 19 iterations.

Dipole moment: (-11.781493, -5.828944, -0.342709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.138427
Potential:     +328.703571
External:        +0.000000
XC:             -37.649974
Entropy (-ST):   -0.327491
Local:           +6.840705
--------------------------
Free energy:   -154.571615
Extrapolated:  -154.407870

Fermi level: -5.00034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74422    0.22209
  0   208     -5.31790    0.21331
  0   209     -5.29841    0.21149
  0   210     -5.27746    0.20913

  1   207     -5.33992    0.43003
  1   208     -5.11078    0.33382
  1   209     -5.04578    0.27187
  1   210     -4.73873    0.03027



Forces in eV/Ang:
  0 Cu   -0.00587    0.00725    0.05042
  1 Cu   -0.04398    0.01119   -0.15026
  2 Cu    0.00913    0.00910   -0.00079
  3 Cu    0.00270   -0.00013   -0.01029
  4 Cu   -0.04342    0.05951   -0.00271
  5 Cu    0.04384   -0.09972   -0.12645
  6 Cu   -0.00074   -0.00306    0.00460
  7 Cu    0.01000   -0.00978    0.01482
  8 Cu    0.07155   -0.05650   -0.00323
  9 Cu   -0.08323    0.09686   -0.12794
 10 Cu    0.00137   -0.00304   -0.01408
 11 Cu   -0.01514    0.00674    0.00080
 12 Cu    0.08406   -0.03186   -0.00718
 13 Cu    0.00944    0.09664    0.01492
 14 Cu   -0.00202   -0.00539   -0.00083
 15 Cu   -0.00892   -0.00518   -0.03825
 16 Cu    0.03958    0.06507    0.07216
 17 Cu    0.04508    0.00444   -0.01335
 18 Cu    0.00050   -0.00357   -0.00065
 19 Cu    0.00536   -0.00479    0.05114
 20 Cu   -0.03418    0.01827    0.04028
 21 Cu    0.12091    0.07839   -0.08142
 22 Cu    0.00604    0.00064    0.00439
 23 Cu    0.00678   -0.00176   -0.00368
 24 Cu   -0.07734    0.01010    0.00225
 25 Cu    0.06770   -0.00157    0.00371
 26 Cu   -0.00462   -0.01034    0.00664
 27 Cu    0.00691    0.00579    0.00191
 28 Cu    0.00408   -0.00366    0.11392
 29 Cu   -0.00994    0.00295    0.01327
 30 Cu   -0.00092   -0.00396   -0.00377
 31 Cu   -0.01683    0.01296   -0.01022
 32 Cu   -0.03680   -0.07053    0.07766
 33 Cu    0.00338    0.11311   -0.14059
 34 Cu   -0.00858    0.00008   -0.00766
 35 Cu    0.01253    0.00833   -0.01958
 36 N     0.00774    0.00122   -0.00169
 37 O    -0.21667    0.00623   -0.08036
 38 C    -0.09431   -0.24437    0.14386
 39 N    -0.16747   -0.28654    0.04026
 40 H     0.00842    0.01185   -0.06566
 41 H     0.01597    0.00384    0.00484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578824    3.155720   17.586281    ( 0.0000,  0.0000,  0.0000)
  37 O      3.612545    1.110056   20.416899    ( 0.0000,  0.0000,  0.0000)
  38 C      2.647139    0.492127   20.130412    ( 0.0000,  0.0000,  0.0000)
  39 N      1.625197   -0.173280   20.010981    ( 0.0000,  0.0000,  0.0000)
  40 H      1.274403   -0.499239   19.114175    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614886    3.154513   18.608296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:06:53  -2.88   +inf  -154.410115    4      1      
iter:   2  15:09:01  -3.68  -3.32  -154.408749    3      1      
iter:   3  15:11:08  -4.21  -3.50  -154.408120    3      1      
iter:   4  15:13:15  -4.32  -3.63  -154.407543    3      1      
iter:   5  15:15:22  -4.88  -3.65  -154.407559    3      1      
iter:   6  15:17:29  -5.20  -3.63  -154.407188    3      1      
iter:   7  15:19:37  -4.86  -3.92  -154.407144    3      1      
iter:   8  15:21:44  -5.57  -3.94  -154.407009    2      1      
iter:   9  15:23:52  -5.45  -4.03  -154.406921    3      1      
iter:  10  15:25:59  -6.01  -4.27  -154.406897    2      1      
iter:  11  15:28:07  -6.50  -4.32  -154.406874    2      1      
iter:  12  15:30:15  -5.75  -4.35  -154.406825    2      1      
iter:  13  15:32:23  -6.27  -4.40  -154.406841    2      1      
iter:  14  15:34:31  -7.07  -4.44  -154.406838    2      1      
iter:  15  15:36:39  -6.64  -4.51  -154.406837    2      1      
iter:  16  15:38:46  -6.61  -4.69  -154.406850    2      1      
iter:  17  15:40:53  -7.49  -4.71  -154.406849    2      1      

Converged after 17 iterations.

Dipole moment: (-11.768402, -5.823329, -0.341860) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.517137
Potential:     +329.011280
External:        +0.000000
XC:             -37.577920
Entropy (-ST):   -0.327559
Local:           +6.840708
--------------------------
Free energy:   -154.570628
Extrapolated:  -154.406849

Fermi level: -4.99908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74323    0.22209
  0   208     -5.31613    0.21327
  0   209     -5.29697    0.21147
  0   210     -5.27636    0.20915

  1   207     -5.33878    0.43005
  1   208     -5.10951    0.33380
  1   209     -5.04451    0.27184
  1   210     -4.73759    0.03030



Forces in eV/Ang:
  0 Cu   -0.00595    0.00733    0.05279
  1 Cu   -0.04415    0.01123   -0.14939
  2 Cu    0.00872    0.00818   -0.00018
  3 Cu    0.00426   -0.00098   -0.00849
  4 Cu   -0.04342    0.05950   -0.00037
  5 Cu    0.04381   -0.09998   -0.12565
  6 Cu   -0.00094   -0.00264    0.00516
  7 Cu    0.00981   -0.00898    0.01361
  8 Cu    0.07154   -0.05659   -0.00091
  9 Cu   -0.08327    0.09691   -0.12705
 10 Cu    0.00126   -0.00295   -0.01308
 11 Cu   -0.01329    0.00831    0.00128
 12 Cu    0.08413   -0.03182   -0.00485
 13 Cu    0.00958    0.09667    0.01564
 14 Cu   -0.00201   -0.00650   -0.00127
 15 Cu   -0.00914   -0.00732   -0.03827
 16 Cu    0.03963    0.06516    0.07449
 17 Cu    0.04509    0.00447   -0.01262
 18 Cu   -0.00008   -0.00328   -0.00098
 19 Cu    0.00621   -0.00442    0.05034
 20 Cu   -0.03414    0.01824    0.04256
 21 Cu    0.12116    0.07855   -0.08067
 22 Cu    0.00562    0.00073    0.00491
 23 Cu    0.00510   -0.00079   -0.00350
 24 Cu   -0.07736    0.01011    0.00454
 25 Cu    0.06770   -0.00162    0.00456
 26 Cu   -0.00434   -0.01066    0.00725
 27 Cu    0.00612    0.00546    0.00087
 28 Cu    0.00402   -0.00362    0.11630
 29 Cu   -0.00990    0.00280    0.01393
 30 Cu   -0.00003   -0.00338   -0.00420
 31 Cu   -0.01548    0.01232   -0.01058
 32 Cu   -0.03684   -0.07066    0.07992
 33 Cu    0.00322    0.11324   -0.13985
 34 Cu   -0.00803    0.00087   -0.00676
 35 Cu    0.01234    0.01074   -0.02189
 36 N    -0.00280   -0.00539    0.00411
 37 O    -0.28193    0.02302   -0.07936
 38 C     0.01453   -0.27614    0.13388
 39 N    -0.17447   -0.26518   -0.01174
 40 H     0.00135    0.04804   -0.01265
 41 H     0.01871    0.00525   -0.00250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579045    3.155863   17.586305    ( 0.0000,  0.0000,  0.0000)
  37 O      3.612766    1.113814   20.413340    ( 0.0000,  0.0000,  0.0000)
  38 C      2.641911    0.500112   20.136237    ( 0.0000,  0.0000,  0.0000)
  39 N      1.621953   -0.170816   20.018164    ( 0.0000,  0.0000,  0.0000)
  40 H      1.293640   -0.502306   19.113243    ( 0.0000,  0.0000,  0.0000)
  41 H      2.613695    3.154629   18.608406    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:12  -3.04   +inf  -154.407361    3      1      
iter:   2  15:56:19  -3.86  -3.39  -154.406356    3      1      
iter:   3  15:58:26  -4.41  -3.57  -154.405821    3      1      
iter:   4  16:00:33  -4.38  -3.74  -154.405150    3      1      
iter:   5  16:02:40  -5.04  -3.76  -154.405183    2      1      
iter:   6  16:04:48  -5.73  -3.74  -154.405120    3      1      
iter:   7  16:06:56  -4.81  -3.78  -154.405048    2      1      
iter:   8  16:09:04  -5.17  -4.16  -154.405271    2      1      
iter:   9  16:11:11  -5.60  -4.09  -154.404912    3      1      
iter:  10  16:13:18  -5.82  -4.29  -154.404826    3      1      
iter:  11  16:15:26  -6.40  -4.35  -154.404810    2      1      
iter:  12  16:17:33  -6.99  -4.32  -154.404794    2      1      
iter:  13  16:19:40  -6.97  -4.39  -154.404778    2      1      
iter:  14  16:21:45  -5.93  -4.44  -154.404784    2      1      
iter:  15  16:23:43  -6.56  -4.51  -154.404795    2      1      
iter:  16  16:25:41  -7.00  -4.51  -154.404801    2      1      
iter:  17  16:27:39  -7.45  -4.65  -154.404802    2      1      

Converged after 17 iterations.

Dipole moment: (-11.740993, -5.844159, -0.341096) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.574826
Potential:     +329.034894
External:        +0.000000
XC:             -37.546084
Entropy (-ST):   -0.327609
Local:           +6.845018
--------------------------
Free energy:   -154.568607
Extrapolated:  -154.404802

Fermi level: -4.99801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74231    0.22209
  0   208     -5.31464    0.21323
  0   209     -5.29582    0.21146
  0   210     -5.27554    0.20918

  1   207     -5.33776    0.43006
  1   208     -5.10846    0.33382
  1   209     -5.04334    0.27174
  1   210     -4.73665    0.03034



Forces in eV/Ang:
  0 Cu   -0.00580    0.00727    0.05318
  1 Cu   -0.04402    0.01150   -0.14883
  2 Cu    0.00906    0.00864   -0.00092
  3 Cu    0.00418   -0.00079   -0.00586
  4 Cu   -0.04336    0.05969    0.00003
  5 Cu    0.04406   -0.09991   -0.12487
  6 Cu   -0.00069   -0.00293    0.00335
  7 Cu    0.00964   -0.00921    0.01419
  8 Cu    0.07159   -0.05656   -0.00048
  9 Cu   -0.08322    0.09681   -0.12653
 10 Cu    0.00087   -0.00308   -0.01547
 11 Cu   -0.01505    0.00693    0.00241
 12 Cu    0.08411   -0.03186   -0.00444
 13 Cu    0.00954    0.09687    0.01630
 14 Cu   -0.00173   -0.00530   -0.00224
 15 Cu   -0.00850   -0.00433   -0.03707
 16 Cu    0.03977    0.06524    0.07486
 17 Cu    0.04509    0.00460   -0.01174
 18 Cu    0.00043   -0.00334   -0.00123
 19 Cu    0.00790   -0.00283    0.05104
 20 Cu   -0.03419    0.01824    0.04301
 21 Cu    0.12135    0.07828   -0.07990
 22 Cu    0.00631    0.00055    0.00274
 23 Cu    0.00741   -0.00179   -0.00240
 24 Cu   -0.07751    0.01000    0.00495
 25 Cu    0.06765   -0.00167    0.00527
 26 Cu   -0.00491   -0.01038    0.00692
 27 Cu    0.00603    0.00564    0.00220
 28 Cu    0.00385   -0.00353    0.11675
 29 Cu   -0.01012    0.00283    0.01464
 30 Cu   -0.00076   -0.00383   -0.00477
 31 Cu   -0.01520    0.01192   -0.00960
 32 Cu   -0.03686   -0.07086    0.08027
 33 Cu    0.00298    0.11290   -0.13926
 34 Cu   -0.00830    0.00007   -0.00713
 35 Cu    0.01124    0.01079   -0.02251
 36 N    -0.01099   -0.01067    0.00502
 37 O    -0.30582    0.04061   -0.05222
 38 C     0.06551   -0.35521    0.11855
 39 N    -0.16257   -0.23493   -0.02962
 40 H     0.00292    0.06415    0.03113
 41 H     0.02165    0.00614   -0.00483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579221    3.155943   17.586355    ( 0.0000,  0.0000,  0.0000)
  37 O      3.612253    1.118171   20.410549    ( 0.0000,  0.0000,  0.0000)
  38 C      2.637677    0.506567   20.142199    ( 0.0000,  0.0000,  0.0000)
  39 N      1.619425   -0.169002   20.025113    ( 0.0000,  0.0000,  0.0000)
  40 H      1.312557   -0.505161   19.113189    ( 0.0000,  0.0000,  0.0000)
  41 H      2.612603    3.154692   18.608502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:19  -3.12   +inf  -154.405249    3      1      
iter:   2  16:47:27  -3.95  -3.39  -154.403984    2      1      
iter:   3  16:49:34  -4.51  -3.58  -154.403331    3      1      
iter:   4  16:51:41  -4.31  -3.77  -154.402685    3      1      
iter:   5  16:53:48  -5.04  -3.85  -154.402736    2      1      
iter:   6  16:55:56  -5.55  -3.83  -154.402778    2      1      
iter:   7  16:58:03  -4.80  -3.82  -154.402546    3      1      
iter:   8  17:00:10  -5.16  -4.05  -154.402717    2      1      
iter:   9  17:02:17  -5.58  -4.13  -154.402607    3      1      
iter:  10  17:04:24  -5.96  -4.21  -154.402542    2      1      
iter:  11  17:06:31  -6.56  -4.27  -154.402467    2      1      
iter:  12  17:08:38  -5.90  -4.31  -154.402325    2      1      
iter:  13  17:10:46  -5.94  -4.46  -154.402298    2      1      
iter:  14  17:12:52  -6.29  -4.60  -154.402307    2      1      
iter:  15  17:14:59  -6.82  -4.69  -154.402326    2      1      
iter:  16  17:17:06  -7.20  -4.69  -154.402337    2      1      
iter:  17  17:19:12  -7.28  -4.74  -154.402337    2      1      
iter:  18  17:21:18  -7.61  -4.80  -154.402335    2      1      

Converged after 18 iterations.

Dipole moment: (-11.717202, -5.859001, -0.339184) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.524987
Potential:     +328.968708
External:        +0.000000
XC:             -37.530497
Entropy (-ST):   -0.327644
Local:           +6.848262
--------------------------
Free energy:   -154.566158
Extrapolated:  -154.402335

Fermi level: -4.99666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74096    0.22209
  0   208     -5.31314    0.21322
  0   209     -5.29461    0.21148
  0   210     -5.27469    0.20924

  1   207     -5.33644    0.43006
  1   208     -5.10719    0.33389
  1   209     -5.04185    0.27160
  1   210     -4.73539    0.03037



Forces in eV/Ang:
  0 Cu   -0.00571    0.00727    0.04997
  1 Cu   -0.04408    0.01145   -0.15032
  2 Cu    0.00884    0.00858   -0.00088
  3 Cu    0.00628   -0.00137    0.00112
  4 Cu   -0.04335    0.05978   -0.00312
  5 Cu    0.04389   -0.10002   -0.12619
  6 Cu   -0.00074   -0.00332    0.00318
  7 Cu    0.00964   -0.00884    0.01622
  8 Cu    0.07176   -0.05652   -0.00365
  9 Cu   -0.08325    0.09682   -0.12779
 10 Cu    0.00057   -0.00290   -0.01538
 11 Cu   -0.01475    0.00836    0.00723
 12 Cu    0.08416   -0.03198   -0.00768
 13 Cu    0.00959    0.09677    0.01487
 14 Cu   -0.00155   -0.00494   -0.00162
 15 Cu   -0.00949   -0.00477   -0.03138
 16 Cu    0.03967    0.06519    0.07177
 17 Cu    0.04512    0.00458   -0.01313
 18 Cu    0.00074   -0.00360   -0.00078
 19 Cu    0.01041   -0.00245    0.05444
 20 Cu   -0.03432    0.01832    0.03994
 21 Cu    0.12132    0.07843   -0.08129
 22 Cu    0.00657    0.00075    0.00250
 23 Cu    0.00674   -0.00122    0.00091
 24 Cu   -0.07763    0.00997    0.00178
 25 Cu    0.06768   -0.00161    0.00363
 26 Cu   -0.00513   -0.01021    0.00683
 27 Cu    0.00513    0.00553    0.00499
 28 Cu    0.00395   -0.00364    0.11375
 29 Cu   -0.00996    0.00281    0.01323
 30 Cu   -0.00091   -0.00410   -0.00424
 31 Cu   -0.01692    0.01221   -0.00642
 32 Cu   -0.03691   -0.07077    0.07719
 33 Cu    0.00304    0.11297   -0.14080
 34 Cu   -0.00818    0.00021   -0.00721
 35 Cu    0.01137    0.00940   -0.01946
 36 N    -0.01637   -0.01378    0.00200
 37 O    -0.32622    0.03249   -0.02086
 38 C     0.11174   -0.40920    0.09279
 39 N    -0.10330   -0.19577   -0.06148
 40 H    -0.01561    0.06026    0.05907
 41 H     0.02439    0.00674   -0.00465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579366    3.155987   17.586367    ( 0.0000,  0.0000,  0.0000)
  37 O      3.611802    1.123130   20.409216    ( 0.0000,  0.0000,  0.0000)
  38 C      2.634968    0.512308   20.147905    ( 0.0000,  0.0000,  0.0000)
  39 N      1.618453   -0.167227   20.031509    ( 0.0000,  0.0000,  0.0000)
  40 H      1.329409   -0.507379   19.114133    ( 0.0000,  0.0000,  0.0000)
  41 H      2.611685    3.154600   18.608603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:32:38  -3.24   +inf  -154.400516    3      1      
iter:   2  17:34:46  -4.09  -3.52  -154.400119    3      1      
iter:   3  17:36:54  -4.66  -3.67  -154.399811    3      1      
iter:   4  17:39:02  -4.68  -3.78  -154.399497    3      1      
iter:   5  17:41:09  -5.23  -3.85  -154.399532    3      1      
iter:   6  17:43:16  -5.50  -3.82  -154.399373    3      1      
iter:   7  17:45:23  -5.18  -4.10  -154.399436    3      1      
iter:   8  17:47:30  -5.90  -4.12  -154.399360    2      1      
iter:   9  17:49:38  -5.57  -4.19  -154.399320    3      1      
iter:  10  17:51:45  -6.19  -4.41  -154.399286    2      1      
iter:  11  17:53:52  -6.84  -4.46  -154.399273    2      1      
iter:  12  17:56:00  -5.98  -4.49  -154.399210    2      1      
iter:  13  17:58:08  -6.19  -4.68  -154.399218    2      1      
iter:  14  18:00:14  -7.11  -4.66  -154.399221    2      1      
iter:  15  18:02:20  -6.81  -4.73  -154.399236    2      1      
iter:  16  18:04:26  -7.06  -4.83  -154.399248    2      1      
iter:  17  18:06:24  -7.52  -4.91  -154.399246    2      1      

Converged after 17 iterations.

Dipole moment: (-11.693349, -5.878059, -0.337239) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.645538
Potential:     +329.063578
External:        +0.000000
XC:             -37.506199
Entropy (-ST):   -0.327702
Local:           +6.852764
--------------------------
Free energy:   -154.563097
Extrapolated:  -154.399246

Fermi level: -4.99409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73853    0.22209
  0   208     -5.31026    0.21319
  0   209     -5.29195    0.21147
  0   210     -5.27229    0.20927

  1   207     -5.33394    0.43007
  1   208     -5.10456    0.33384
  1   209     -5.03926    0.27158
  1   210     -4.73282    0.03037



Forces in eV/Ang:
  0 Cu   -0.00578    0.00732    0.05180
  1 Cu   -0.04417    0.01148   -0.15008
  2 Cu    0.00869    0.00805   -0.00081
  3 Cu    0.00645   -0.00152   -0.00391
  4 Cu   -0.04334    0.05971   -0.00138
  5 Cu    0.04391   -0.10015   -0.12612
  6 Cu   -0.00083   -0.00302    0.00330
  7 Cu    0.00968   -0.00852    0.01490
  8 Cu    0.07179   -0.05650   -0.00195
  9 Cu   -0.08325    0.09684   -0.12741
 10 Cu    0.00055   -0.00284   -0.01449
 11 Cu   -0.01253    0.00941    0.00461
 12 Cu    0.08417   -0.03200   -0.00594
 13 Cu    0.00969    0.09679    0.01494
 14 Cu   -0.00156   -0.00581   -0.00232
 15 Cu   -0.00917   -0.00716   -0.03626
 16 Cu    0.03962    0.06513    0.07337
 17 Cu    0.04512    0.00463   -0.01325
 18 Cu    0.00018   -0.00333   -0.00162
 19 Cu    0.01022   -0.00234    0.05280
 20 Cu   -0.03435    0.01836    0.04158
 21 Cu    0.12146    0.07848   -0.08124
 22 Cu    0.00628    0.00079    0.00275
 23 Cu    0.00499   -0.00035   -0.00046
 24 Cu   -0.07759    0.00999    0.00352
 25 Cu    0.06767   -0.00163    0.00374
 26 Cu   -0.00495   -0.01048    0.00666
 27 Cu    0.00489    0.00533    0.00246
 28 Cu    0.00399   -0.00368    0.11537
 29 Cu   -0.00996    0.00272    0.01319
 30 Cu   -0.00024   -0.00366   -0.00501
 31 Cu   -0.01562    0.01168   -0.00725
 32 Cu   -0.03690   -0.07069    0.07876
 33 Cu    0.00293    0.11302   -0.14067
 34 Cu   -0.00790    0.00065   -0.00715
 35 Cu    0.01108    0.01050   -0.02090
 36 N    -0.02456   -0.01497    0.00512
 37 O    -0.34455    0.05353    0.00184
 38 C     0.11149   -0.39297    0.08760
 39 N    -0.03048   -0.22015   -0.08366
 40 H    -0.04602    0.05208    0.08107
 41 H     0.02651    0.00704   -0.00777

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579400    3.156009   17.586402    ( 0.0000,  0.0000,  0.0000)
  37 O      3.610387    1.127861   20.407424    ( 0.0000,  0.0000,  0.0000)
  38 C      2.631661    0.517903   20.153772    ( 0.0000,  0.0000,  0.0000)
  39 N      1.617377   -0.165770   20.037960    ( 0.0000,  0.0000,  0.0000)
  40 H      1.346729   -0.509789   19.114861    ( 0.0000,  0.0000,  0.0000)
  41 H      2.610770    3.154602   18.608668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:36  -3.23   +inf  -154.396098    3      1      
iter:   2  18:17:44  -4.07  -3.69  -154.396132    2      1      
iter:   3  18:19:52  -4.63  -3.79  -154.395906    2      1      
iter:   4  18:21:59  -4.58  -3.89  -154.395534    3      1      
iter:   5  18:24:06  -5.23  -3.97  -154.395561    2      1      
iter:   6  18:26:13  -5.90  -3.95  -154.395495    2      1      
iter:   7  18:28:20  -4.85  -4.00  -154.395704    3      1      
iter:   8  18:30:28  -5.66  -4.23  -154.395625    2      1      
iter:   9  18:32:35  -5.85  -4.33  -154.395408    2      1      
iter:  10  18:34:42  -6.24  -4.43  -154.395377    2      1      
iter:  11  18:36:49  -7.05  -4.52  -154.395374    2      1      
iter:  12  18:38:56  -6.84  -4.54  -154.395371    2      1      
iter:  13  18:41:03  -5.91  -4.63  -154.395350    3      1      
iter:  14  18:43:12  -7.09  -4.77  -154.395351    2      1      
iter:  15  18:45:19  -7.23  -4.83  -154.395353    2      1      
iter:  16  18:47:25  -6.91  -4.92  -154.395370    2      1      
iter:  17  18:49:23  -7.67  -4.99  -154.395366    2      1      

Converged after 17 iterations.

Dipole moment: (-11.673505, -5.888718, -0.335635) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.497898
Potential:     +328.923099
External:        +0.000000
XC:             -37.513420
Entropy (-ST):   -0.327728
Local:           +6.856716
--------------------------
Free energy:   -154.559230
Extrapolated:  -154.395366

Fermi level: -4.99283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73732    0.22209
  0   208     -5.30889    0.21318
  0   209     -5.29081    0.21148
  0   210     -5.27148    0.20932

  1   207     -5.33272    0.43008
  1   208     -5.10337    0.33390
  1   209     -5.03786    0.27142
  1   210     -4.73163    0.03039



Forces in eV/Ang:
  0 Cu   -0.00559    0.00726    0.04937
  1 Cu   -0.04409    0.01141   -0.15045
  2 Cu    0.00868    0.00851   -0.00103
  3 Cu    0.00652   -0.00131   -0.00136
  4 Cu   -0.04331    0.05984   -0.00380
  5 Cu    0.04386   -0.10009   -0.12626
  6 Cu   -0.00058   -0.00352    0.00255
  7 Cu    0.00959   -0.00854    0.01579
  8 Cu    0.07194   -0.05635   -0.00434
  9 Cu   -0.08327    0.09686   -0.12760
 10 Cu    0.00024   -0.00283   -0.01552
 11 Cu   -0.01320    0.00865    0.00592
 12 Cu    0.08414   -0.03215   -0.00835
 13 Cu    0.00959    0.09667    0.01461
 14 Cu   -0.00141   -0.00487   -0.00220
 15 Cu   -0.00879   -0.00588   -0.03455
 16 Cu    0.03956    0.06504    0.07096
 17 Cu    0.04510    0.00463   -0.01355
 18 Cu    0.00046   -0.00353   -0.00108
 19 Cu    0.01163   -0.00116    0.05424
 20 Cu   -0.03451    0.01847    0.03926
 21 Cu    0.12134    0.07848   -0.08146
 22 Cu    0.00683    0.00066    0.00175
 23 Cu    0.00624   -0.00099    0.00082
 24 Cu   -0.07774    0.00990    0.00110
 25 Cu    0.06771   -0.00162    0.00330
 26 Cu   -0.00518   -0.01019    0.00652
 27 Cu    0.00469    0.00546    0.00379
 28 Cu    0.00402   -0.00376    0.11300
 29 Cu   -0.00988    0.00284    0.01292
 30 Cu   -0.00074   -0.00410   -0.00455
 31 Cu   -0.01683    0.01211   -0.00502
 32 Cu   -0.03691   -0.07060    0.07634
 33 Cu    0.00305    0.11301   -0.14108
 34 Cu   -0.00811    0.00032   -0.00730
 35 Cu    0.01027    0.00873   -0.01960
 36 N    -0.02542   -0.01620    0.00323
 37 O    -0.31870    0.07029    0.03438
 38 C     0.13046   -0.43771    0.05999
 39 N    -0.04165   -0.24485   -0.12507
 40 H    -0.09421    0.05916    0.12508
 41 H     0.02919    0.00740   -0.00772

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579432    3.156020   17.586425    ( 0.0000,  0.0000,  0.0000)
  37 O      3.608804    1.132931   20.406318    ( 0.0000,  0.0000,  0.0000)
  38 C      2.629085    0.522190   20.159367    ( 0.0000,  0.0000,  0.0000)
  39 N      1.616703   -0.165541   20.043646    ( 0.0000,  0.0000,  0.0000)
  40 H      1.362835   -0.512177   19.116376    ( 0.0000,  0.0000,  0.0000)
  41 H      2.609957    3.154587   18.608732    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:42  -3.31   +inf  -154.391983    3      1      
iter:   2  19:02:50  -4.16  -3.73  -154.392090    2      1      
iter:   3  19:04:57  -4.74  -3.77  -154.391977    3      1      
iter:   4  19:07:06  -4.90  -3.89  -154.391834    3      1      
iter:   5  19:09:14  -5.24  -3.95  -154.391833    3      1      
iter:   6  19:11:21  -5.52  -3.93  -154.391723    3      1      
iter:   7  19:13:29  -5.65  -4.15  -154.391707    3      1      
iter:   8  19:15:36  -5.64  -4.24  -154.391643    2      1      
iter:   9  19:17:43  -6.32  -4.54  -154.391641    2      1      
iter:  10  19:19:50  -6.92  -4.58  -154.391636    2      1      
iter:  11  19:21:57  -6.06  -4.64  -154.391663    2      1      
iter:  12  19:24:03  -6.88  -4.67  -154.391654    2      1      
iter:  13  19:26:11  -7.71  -4.77  -154.391652    2      1      

Converged after 13 iterations.

Dipole moment: (-11.676724, -5.863129, -0.333975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.617263
Potential:     +329.022710
External:        +0.000000
XC:             -37.492860
Entropy (-ST):   -0.327799
Local:           +6.859660
--------------------------
Free energy:   -154.555552
Extrapolated:  -154.391652

Fermi level: -4.99015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73480    0.22209
  0   208     -5.30569    0.21314
  0   209     -5.28796    0.21146
  0   210     -5.26877    0.20932

  1   207     -5.33009    0.43008
  1   208     -5.10059    0.33382
  1   209     -5.03519    0.27144
  1   210     -4.72908    0.03042



Forces in eV/Ang:
  0 Cu   -0.00567    0.00739    0.05286
  1 Cu   -0.04432    0.01182   -0.14994
  2 Cu    0.00848    0.00749   -0.00113
  3 Cu    0.00940   -0.00267    0.00318
  4 Cu   -0.04332    0.05988   -0.00014
  5 Cu    0.04391   -0.10037   -0.12569
  6 Cu   -0.00090   -0.00312    0.00236
  7 Cu    0.00962   -0.00811    0.01585
  8 Cu    0.07206   -0.05650   -0.00092
  9 Cu   -0.08314    0.09670   -0.12736
 10 Cu    0.00016   -0.00259   -0.01474
 11 Cu   -0.01189    0.01154    0.00836
 12 Cu    0.08427   -0.03215   -0.00494
 13 Cu    0.00993    0.09694    0.01519
 14 Cu   -0.00136   -0.00599   -0.00295
 15 Cu   -0.01002   -0.00765   -0.03184
 16 Cu    0.03961    0.06517    0.07450
 17 Cu    0.04507    0.00468   -0.01278
 18 Cu    0.00009   -0.00334   -0.00250
 19 Cu    0.01130   -0.00355    0.05460
 20 Cu   -0.03451    0.01842    0.04275
 21 Cu    0.12169    0.07850   -0.08090
 22 Cu    0.00630    0.00099    0.00176
 23 Cu    0.00382    0.00092    0.00200
 24 Cu   -0.07781    0.00997    0.00469
 25 Cu    0.06757   -0.00152    0.00402
 26 Cu   -0.00497   -0.01055    0.00615
 27 Cu    0.00358    0.00496    0.00432
 28 Cu    0.00400   -0.00375    0.11662
 29 Cu   -0.00988    0.00246    0.01349
 30 Cu   -0.00002   -0.00368   -0.00560
 31 Cu   -0.01638    0.01133   -0.00451
 32 Cu   -0.03701   -0.07080    0.07976
 33 Cu    0.00262    0.11296   -0.14057
 34 Cu   -0.00752    0.00111   -0.00725
 35 Cu    0.01121    0.01042   -0.01901
 36 N    -0.02822   -0.01656    0.00434
 37 O    -0.32148    0.07198    0.05949
 38 C     0.14888   -0.45787    0.05218
 39 N    -0.01596   -0.21691   -0.12185
 40 H    -0.13148    0.04660    0.12153
 41 H     0.03094    0.00755   -0.00877

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579407    3.155998   17.586488    ( 0.0000,  0.0000,  0.0000)
  37 O      3.607148    1.138272   20.406030    ( 0.0000,  0.0000,  0.0000)
  38 C      2.627235    0.525917   20.164861    ( 0.0000,  0.0000,  0.0000)
  39 N      1.616915   -0.165781   20.048965    ( 0.0000,  0.0000,  0.0000)
  40 H      1.377668   -0.514673   19.118226    ( 0.0000,  0.0000,  0.0000)
  41 H      2.609232    3.154520   18.608779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:49:49  -3.35   +inf  -154.389389    3      1      
iter:   2  19:51:57  -4.21  -3.60  -154.389014    2      1      
iter:   3  19:54:05  -4.79  -3.75  -154.388656    2      1      
iter:   4  19:56:12  -4.44  -3.89  -154.388328    3      1      
iter:   5  19:58:19  -5.23  -3.96  -154.388359    2      1      
iter:   6  20:00:26  -5.63  -3.95  -154.388440    2      1      
iter:   7  20:02:33  -4.78  -3.93  -154.388093    2      1      
iter:   8  20:04:40  -4.67  -4.08  -154.388939    3      1      
iter:   9  20:06:47  -5.43  -3.97  -154.388955    3      1      
iter:  10  20:08:55  -5.56  -3.93  -154.388318    2      1      
iter:  11  20:11:02  -5.00  -3.97  -154.388004    3      1      
iter:  12  20:13:09  -5.21  -4.16  -154.388107    2      1      
iter:  13  20:15:16  -6.29  -4.40  -154.388053    2      1      
iter:  14  20:17:22  -6.90  -4.41  -154.388064    2      1      
iter:  15  20:19:29  -6.77  -4.45  -154.388048    2      1      
iter:  16  20:21:35  -6.90  -4.60  -154.388044    2      1      
iter:  17  20:23:42  -7.27  -4.65  -154.388040    2      1      
iter:  18  20:25:48  -6.77  -4.68  -154.388030    2      1      
iter:  19  20:27:54  -6.47  -4.76  -154.388034    2      1      
iter:  20  20:30:00  -7.22  -4.86  -154.388034    2      1      
iter:  21  20:32:07  -7.17  -4.88  -154.388027    2      1      
iter:  22  20:34:13  -7.26  -4.98  -154.388034    2      1      
iter:  23  20:36:19  -8.23  -5.06  -154.388033    2      1      

Converged after 23 iterations.

Dipole moment: (-11.688074, -5.825386, -0.332022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.349691
Potential:     +328.771433
External:        +0.000000
XC:             -37.508834
Entropy (-ST):   -0.327836
Local:           +6.862977
--------------------------
Free energy:   -154.551951
Extrapolated:  -154.388033

Fermi level: -4.98826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73288    0.22209
  0   208     -5.30383    0.21314
  0   209     -5.28627    0.21148
  0   210     -5.26734    0.20937

  1   207     -5.32819    0.43008
  1   208     -5.09876    0.33387
  1   209     -5.03318    0.27131
  1   210     -4.72721    0.03043



Forces in eV/Ang:
  0 Cu   -0.00558    0.00724    0.05000
  1 Cu   -0.04414    0.01128   -0.14977
  2 Cu    0.00883    0.00848   -0.00076
  3 Cu    0.00772   -0.00175    0.00076
  4 Cu   -0.04334    0.05989   -0.00325
  5 Cu    0.04383   -0.10023   -0.12571
  6 Cu   -0.00053   -0.00335    0.00218
  7 Cu    0.00963   -0.00828    0.01495
  8 Cu    0.07198   -0.05637   -0.00369
  9 Cu   -0.08342    0.09697   -0.12653
 10 Cu    0.00011   -0.00299   -0.01667
 11 Cu   -0.01369    0.00887    0.00632
 12 Cu    0.08419   -0.03218   -0.00765
 13 Cu    0.00956    0.09663    0.01515
 14 Cu   -0.00133   -0.00480   -0.00217
 15 Cu   -0.00904   -0.00518   -0.03469
 16 Cu    0.03960    0.06508    0.07147
 17 Cu    0.04519    0.00467   -0.01331
 18 Cu    0.00038   -0.00346   -0.00038
 19 Cu    0.01272   -0.00016    0.05323
 20 Cu   -0.03454    0.01854    0.03990
 21 Cu    0.12151    0.07858   -0.08103
 22 Cu    0.00690    0.00046    0.00085
 23 Cu    0.00614   -0.00080    0.00090
 24 Cu   -0.07783    0.00985    0.00166
 25 Cu    0.06777   -0.00171    0.00363
 26 Cu   -0.00540   -0.01010    0.00708
 27 Cu    0.00451    0.00528    0.00336
 28 Cu    0.00403   -0.00377    0.11357
 29 Cu   -0.00991    0.00291    0.01333
 30 Cu   -0.00061   -0.00396   -0.00400
 31 Cu   -0.01777    0.01293   -0.00459
 32 Cu   -0.03694   -0.07063    0.07679
 33 Cu    0.00309    0.11308   -0.14061
 34 Cu   -0.00798    0.00008   -0.00694
 35 Cu    0.00950    0.00686   -0.01956
 36 N    -0.02874   -0.01625   -0.00063
 37 O    -0.32205    0.09904    0.08378
 38 C     0.14114   -0.46367    0.03727
 39 N     0.01896   -0.19618   -0.11746
 40 H    -0.16413    0.04208    0.11952
 41 H     0.03304    0.00747   -0.00683

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579337    3.155967   17.586464    ( 0.0000,  0.0000,  0.0000)
  37 O      3.603745    1.143517   20.405306    ( 0.0000,  0.0000,  0.0000)
  38 C      2.625029    0.527767   20.170364    ( 0.0000,  0.0000,  0.0000)
  39 N      1.616642   -0.166973   20.053999    ( 0.0000,  0.0000,  0.0000)
  40 H      1.392979   -0.517782   19.119821    ( 0.0000,  0.0000,  0.0000)
  41 H      2.608554    3.154634   18.608850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:41:37  -3.35   +inf  -154.385842    2      1      
iter:   2  20:43:45  -4.22  -3.79  -154.385893    2      1      
iter:   3  20:45:52  -4.81  -3.91  -154.385844    2      1      
iter:   4  20:47:59  -4.89  -3.98  -154.385620    3      1      
iter:   5  20:50:06  -5.50  -4.03  -154.385622    2      1      
iter:   6  20:52:14  -6.13  -4.03  -154.385612    2      1      
iter:   7  20:54:21  -5.41  -4.05  -154.385498    3      1      
iter:   8  20:56:29  -5.86  -4.34  -154.385502    2      1      
iter:   9  20:58:37  -6.15  -4.38  -154.385481    2      1      
iter:  10  21:00:45  -6.55  -4.63  -154.385485    2      1      
iter:  11  21:02:53  -6.69  -4.62  -154.385489    2      1      
iter:  12  21:05:01  -6.24  -4.69  -154.385519    2      1      
iter:  13  21:07:09  -7.28  -4.85  -154.385508    2      1      
iter:  14  21:09:17  -7.87  -4.84  -154.385501    2      1      

Converged after 14 iterations.

Dipole moment: (-11.709831, -5.769378, -0.330096) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.407668
Potential:     +328.830476
External:        +0.000000
XC:             -37.508849
Entropy (-ST):   -0.327849
Local:           +6.864465
--------------------------
Free energy:   -154.549425
Extrapolated:  -154.385501

Fermi level: -4.98595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73070    0.22209
  0   208     -5.30153    0.21314
  0   209     -5.28419    0.21151
  0   210     -5.26550    0.20943

  1   207     -5.32591    0.43009
  1   208     -5.09653    0.33394
  1   209     -5.03072    0.27116
  1   210     -4.72494    0.03044



Forces in eV/Ang:
  0 Cu   -0.00555    0.00714    0.05073
  1 Cu   -0.04407    0.01133   -0.14895
  2 Cu    0.00808    0.00770   -0.00018
  3 Cu    0.00757   -0.00197    0.00061
  4 Cu   -0.04338    0.06001   -0.00265
  5 Cu    0.04398   -0.10038   -0.12486
  6 Cu   -0.00107   -0.00394    0.00322
  7 Cu    0.00916   -0.00792    0.01565
  8 Cu    0.07200   -0.05636   -0.00317
  9 Cu   -0.08364    0.09707   -0.12581
 10 Cu   -0.00075   -0.00271   -0.01438
 11 Cu   -0.01165    0.00920    0.00643
 12 Cu    0.08424   -0.03224   -0.00717
 13 Cu    0.00942    0.09681    0.01594
 14 Cu   -0.00126   -0.00475   -0.00163
 15 Cu   -0.00841   -0.00765   -0.03515
 16 Cu    0.03966    0.06517    0.07202
 17 Cu    0.04531    0.00467   -0.01237
 18 Cu    0.00058   -0.00369    0.00015
 19 Cu    0.01234   -0.00061    0.05342
 20 Cu   -0.03451    0.01856    0.04040
 21 Cu    0.12173    0.07852   -0.08019
 22 Cu    0.00698    0.00092    0.00192
 23 Cu    0.00445   -0.00017    0.00194
 24 Cu   -0.07791    0.00977    0.00231
 25 Cu    0.06788   -0.00175    0.00450
 26 Cu   -0.00487   -0.01003    0.00715
 27 Cu    0.00427    0.00548    0.00394
 28 Cu    0.00397   -0.00372    0.11419
 29 Cu   -0.01016    0.00299    0.01424
 30 Cu   -0.00027   -0.00391   -0.00307
 31 Cu   -0.01761    0.01318   -0.00307
 32 Cu   -0.03696   -0.07067    0.07742
 33 Cu    0.00306    0.11294   -0.13969
 34 Cu   -0.00729    0.00102   -0.00643
 35 Cu    0.00982    0.00644   -0.01895
 36 N    -0.02724   -0.01365    0.00180
 37 O    -0.28583    0.13263    0.11553
 38 C     0.15044   -0.46664    0.00307
 39 N     0.00715   -0.16281   -0.13068
 40 H    -0.17231    0.02376    0.12216
 41 H     0.03476    0.00726   -0.00955

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579232    3.155940   17.586448    ( 0.0000,  0.0000,  0.0000)
  37 O      3.598128    1.149610   20.405109    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623719    0.526234   20.175563    ( 0.0000,  0.0000,  0.0000)
  39 N      1.616098   -0.169607   20.058100    ( 0.0000,  0.0000,  0.0000)
  40 H      1.407770   -0.521508   19.121867    ( 0.0000,  0.0000,  0.0000)
  41 H      2.608089    3.154884   18.608858    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:30:53  -3.27   +inf  -154.386302    3      1      
iter:   2  21:33:01  -4.12  -3.87  -154.386353    2      1      
iter:   3  21:35:09  -4.69  -3.88  -154.386196    2      1      
iter:   4  21:37:16  -4.65  -3.91  -154.385877    3      1      
iter:   5  21:39:24  -5.06  -3.99  -154.385812    3      1      
iter:   6  21:41:32  -5.75  -4.14  -154.385757    2      1      
iter:   7  21:43:39  -5.24  -4.12  -154.385644    3      1      
iter:   8  21:45:47  -5.52  -4.23  -154.385633    3      1      
iter:   9  21:47:55  -5.98  -4.40  -154.385598    2      1      
iter:  10  21:50:02  -6.12  -4.65  -154.385626    2      1      
iter:  11  21:52:10  -6.77  -4.73  -154.385620    2      1      
iter:  12  21:54:17  -7.29  -4.70  -154.385619    2      1      
iter:  13  21:56:25  -6.73  -4.72  -154.385614    2      1      
iter:  14  21:58:32  -6.74  -4.82  -154.385589    2      1      
iter:  15  22:00:40  -7.33  -4.98  -154.385589    2      1      
iter:  16  22:02:48  -7.51  -4.97  -154.385599    2      1      

Converged after 16 iterations.

Dipole moment: (-11.745361, -5.692389, -0.327822) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.165008
Potential:     +328.624591
External:        +0.000000
XC:             -37.547249
Entropy (-ST):   -0.327904
Local:           +6.866019
--------------------------
Free energy:   -154.549551
Extrapolated:  -154.385599

Fermi level: -4.98394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72876    0.22209
  0   208     -5.29906    0.21310
  0   209     -5.28202    0.21149
  0   210     -5.26343    0.20942

  1   207     -5.32395    0.43009
  1   208     -5.09445    0.33387
  1   209     -5.02874    0.27118
  1   210     -4.72303    0.03047



Forces in eV/Ang:
  0 Cu   -0.00559    0.00734    0.04937
  1 Cu   -0.04418    0.01148   -0.15071
  2 Cu    0.00839    0.00786   -0.00070
  3 Cu    0.00965   -0.00259    0.00593
  4 Cu   -0.04330    0.05990   -0.00377
  5 Cu    0.04383   -0.10036   -0.12637
  6 Cu   -0.00056   -0.00344    0.00193
  7 Cu    0.00943   -0.00799    0.01784
  8 Cu    0.07217   -0.05634   -0.00442
  9 Cu   -0.08329    0.09693   -0.12750
 10 Cu   -0.00015   -0.00262   -0.01511
 11 Cu   -0.01134    0.01119    0.01045
 12 Cu    0.08427   -0.03229   -0.00835
 13 Cu    0.00970    0.09666    0.01435
 14 Cu   -0.00117   -0.00545   -0.00259
 15 Cu   -0.00915   -0.00759   -0.03134
 16 Cu    0.03952    0.06507    0.07096
 17 Cu    0.04511    0.00466   -0.01374
 18 Cu   -0.00014   -0.00335   -0.00135
 19 Cu    0.01157   -0.00315    0.05555
 20 Cu   -0.03462    0.01859    0.03936
 21 Cu    0.12161    0.07864   -0.08167
 22 Cu    0.00689    0.00075    0.00090
 23 Cu    0.00404    0.00097    0.00480
 24 Cu   -0.07791    0.00986    0.00110
 25 Cu    0.06767   -0.00166    0.00291
 26 Cu   -0.00527   -0.01035    0.00652
 27 Cu    0.00320    0.00504    0.00651
 28 Cu    0.00406   -0.00387    0.11307
 29 Cu   -0.00980    0.00272    0.01250
 30 Cu   -0.00012   -0.00393   -0.00458
 31 Cu   -0.01798    0.01223   -0.00068
 32 Cu   -0.03704   -0.07063    0.07615
 33 Cu    0.00287    0.11309   -0.14156
 34 Cu   -0.00773    0.00101   -0.00676
 35 Cu    0.01017    0.00806   -0.01681
 36 N    -0.02701   -0.01256    0.00561
 37 O    -0.21113    0.15692    0.14410
 38 C     0.13353   -0.42156   -0.01844
 39 N     0.04843   -0.17423   -0.08775
 40 H    -0.17425   -0.03017    0.06933
 41 H     0.03578    0.00657   -0.01031

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579113    3.155909   17.586473    ( 0.0000,  0.0000,  0.0000)
  37 O      3.593784    1.156790   20.406195    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623529    0.525560   20.180603    ( 0.0000,  0.0000,  0.0000)
  39 N      1.616763   -0.172125   20.062434    ( 0.0000,  0.0000,  0.0000)
  40 H      1.420938   -0.524962   19.124083    ( 0.0000,  0.0000,  0.0000)
  41 H      2.607745    3.154957   18.608846    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:24:14  -3.32   +inf  -154.386033    3      1      
iter:   2  22:26:22  -4.17  -3.71  -154.385985    2      1      
iter:   3  22:28:29  -4.76  -3.81  -154.385912    2      1      
iter:   4  22:30:36  -4.85  -3.86  -154.385690    3      1      
iter:   5  22:32:43  -5.26  -3.90  -154.385707    3      1      
iter:   6  22:34:51  -5.41  -3.86  -154.385514    3      1      
iter:   7  22:36:59  -5.50  -4.26  -154.385522    3      1      
iter:   8  22:39:06  -5.87  -4.27  -154.385554    3      1      
iter:   9  22:41:14  -6.47  -4.59  -154.385563    2      1      
iter:  10  22:43:21  -6.90  -4.62  -154.385521    2      1      
iter:  11  22:45:28  -6.29  -4.70  -154.385489    2      1      
iter:  12  22:47:36  -6.81  -4.75  -154.385487    2      1      
iter:  13  22:49:43  -7.37  -4.73  -154.385487    2      1      
iter:  14  22:51:50  -6.85  -4.73  -154.385505    2      1      
iter:  15  22:53:56  -7.52  -5.00  -154.385506    2      1      

Converged after 15 iterations.

Dipole moment: (-11.783609, -5.612529, -0.325836) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.290047
Potential:     +328.734162
External:        +0.000000
XC:             -37.529879
Entropy (-ST):   -0.327925
Local:           +6.864219
--------------------------
Free energy:   -154.549469
Extrapolated:  -154.385506

Fermi level: -4.98177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72669    0.22209
  0   208     -5.29670    0.21308
  0   209     -5.27988    0.21149
  0   210     -5.26142    0.20944

  1   207     -5.32181    0.43010
  1   208     -5.09227    0.33387
  1   209     -5.02650    0.27112
  1   210     -4.72090    0.03048



Forces in eV/Ang:
  0 Cu   -0.00566    0.00739    0.05009
  1 Cu   -0.04423    0.01153   -0.15065
  2 Cu    0.00828    0.00736    0.00065
  3 Cu    0.00908   -0.00264    0.00424
  4 Cu   -0.04333    0.05987   -0.00309
  5 Cu    0.04390   -0.10045   -0.12646
  6 Cu   -0.00054   -0.00318    0.00300
  7 Cu    0.00921   -0.00773    0.01742
  8 Cu    0.07212   -0.05643   -0.00375
  9 Cu   -0.08327    0.09700   -0.12745
 10 Cu   -0.00004   -0.00241   -0.01373
 11 Cu   -0.01019    0.01120    0.01031
 12 Cu    0.08431   -0.03221   -0.00762
 13 Cu    0.00974    0.09669    0.01437
 14 Cu   -0.00120   -0.00618   -0.00186
 15 Cu   -0.00858   -0.00891   -0.03268
 16 Cu    0.03956    0.06513    0.07172
 17 Cu    0.04508    0.00467   -0.01387
 18 Cu   -0.00049   -0.00316   -0.00070
 19 Cu    0.01066   -0.00277    0.05371
 20 Cu   -0.03453    0.01853    0.04004
 21 Cu    0.12171    0.07866   -0.08172
 22 Cu    0.00669    0.00091    0.00216
 23 Cu    0.00327    0.00137    0.00499
 24 Cu   -0.07787    0.00990    0.00181
 25 Cu    0.06767   -0.00168    0.00292
 26 Cu   -0.00516   -0.01075    0.00773
 27 Cu    0.00331    0.00488    0.00545
 28 Cu    0.00403   -0.00383    0.11381
 29 Cu   -0.00983    0.00263    0.01236
 30 Cu    0.00021   -0.00367   -0.00384
 31 Cu   -0.01746    0.01254   -0.00134
 32 Cu   -0.03707   -0.07070    0.07685
 33 Cu    0.00278    0.11315   -0.14162
 34 Cu   -0.00760    0.00149   -0.00536
 35 Cu    0.00964    0.00790   -0.01761
 36 N    -0.02413   -0.00986    0.00091
 37 O    -0.15216    0.11506    0.15914
 38 C     0.11527   -0.39398   -0.02338
 39 N     0.02531   -0.16806   -0.05628
 40 H    -0.17800   -0.06291    0.05462
 41 H     0.03695    0.00589   -0.00853

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578955    3.155886   17.586447    ( 0.0000,  0.0000,  0.0000)
  37 O      3.589439    1.163566   20.407601    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623443    0.524041   20.185511    ( 0.0000,  0.0000,  0.0000)
  39 N      1.617097   -0.175435   20.066723    ( 0.0000,  0.0000,  0.0000)
  40 H      1.434211   -0.529466   19.126145    ( 0.0000,  0.0000,  0.0000)
  41 H      2.607482    3.155099   18.608841    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:08  -3.30   +inf  -154.387080    3      1      
iter:   2  23:05:16  -4.15  -3.54  -154.386577    3      1      
iter:   3  23:07:23  -4.73  -3.70  -154.386239    3      1      
iter:   4  23:09:30  -4.69  -3.81  -154.385925    3      1      
iter:   5  23:11:38  -5.43  -3.83  -154.385935    2      1      
iter:   6  23:13:46  -5.54  -3.83  -154.385984    3      1      
iter:   7  23:15:53  -5.21  -3.79  -154.385749    3      1      
iter:   8  23:18:00  -5.77  -4.04  -154.385737    2      1      
iter:   9  23:20:07  -5.61  -4.08  -154.385701    2      1      
iter:  10  23:22:14  -5.55  -4.30  -154.385780    3      1      
iter:  11  23:24:22  -6.43  -4.38  -154.385747    2      1      
iter:  12  23:26:29  -6.51  -4.43  -154.385675    2      1      
iter:  13  23:28:37  -6.95  -4.54  -154.385667    2      1      
iter:  14  23:30:43  -6.33  -4.55  -154.385637    3      1      
iter:  15  23:32:41  -6.81  -4.67  -154.385635    2      1      
iter:  16  23:34:39  -7.48  -4.67  -154.385639    2      1      

Converged after 16 iterations.

Dipole moment: (-11.831418, -5.517672, -0.323815) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.260706
Potential:     +328.696458
External:        +0.000000
XC:             -37.519719
Entropy (-ST):   -0.327968
Local:           +6.862313
--------------------------
Free energy:   -154.549623
Extrapolated:  -154.385639

Fermi level: -4.97967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72464    0.22209
  0   208     -5.29445    0.21307
  0   209     -5.27788    0.21150
  0   210     -5.25954    0.20947

  1   207     -5.31972    0.43010
  1   208     -5.09019    0.33388
  1   209     -5.02434    0.27104
  1   210     -4.71888    0.03050



Forces in eV/Ang:
  0 Cu   -0.00582    0.00751    0.04835
  1 Cu   -0.04434    0.01159   -0.15225
  2 Cu    0.00801    0.00661    0.00191
  3 Cu    0.01017   -0.00295    0.00915
  4 Cu   -0.04331    0.05979   -0.00471
  5 Cu    0.04384   -0.10056   -0.12810
  6 Cu   -0.00046   -0.00278    0.00420
  7 Cu    0.00896   -0.00802    0.01793
  8 Cu    0.07217   -0.05653   -0.00545
  9 Cu   -0.08316    0.09705   -0.12894
 10 Cu    0.00010   -0.00210   -0.01191
 11 Cu   -0.00925    0.01251    0.01158
 12 Cu    0.08443   -0.03218   -0.00932
 13 Cu    0.00989    0.09663    0.01290
 14 Cu   -0.00115   -0.00717   -0.00072
 15 Cu   -0.00847   -0.00990   -0.02938
 16 Cu    0.03947    0.06520    0.07010
 17 Cu    0.04500    0.00464   -0.01567
 18 Cu   -0.00107   -0.00290   -0.00001
 19 Cu    0.01034   -0.00459    0.05683
 20 Cu   -0.03443    0.01849    0.03847
 21 Cu    0.12172    0.07883   -0.08329
 22 Cu    0.00649    0.00110    0.00367
 23 Cu    0.00243    0.00282    0.00591
 24 Cu   -0.07783    0.00992    0.00018
 25 Cu    0.06761   -0.00167    0.00120
 26 Cu   -0.00490   -0.01144    0.00891
 27 Cu    0.00251    0.00469    0.00752
 28 Cu    0.00413   -0.00392    0.11222
 29 Cu   -0.00970    0.00243    0.01080
 30 Cu    0.00070   -0.00345   -0.00291
 31 Cu   -0.01855    0.01188    0.00197
 32 Cu   -0.03720   -0.07067    0.07523
 33 Cu    0.00263    0.11332   -0.14324
 34 Cu   -0.00754    0.00248   -0.00394
 35 Cu    0.00969    0.00827   -0.01530
 36 N    -0.01934   -0.00789    0.00176
 37 O    -0.14173    0.04475    0.15801
 38 C     0.11357   -0.34777   -0.02799
 39 N     0.01668   -0.12002   -0.05094
 40 H    -0.18769   -0.08927    0.04677
 41 H     0.03750    0.00490   -0.00845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578766    3.155864   17.586413    ( 0.0000,  0.0000,  0.0000)
  37 O      3.582976    1.168566   20.408568    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623427    0.519011   20.189672    ( 0.0000,  0.0000,  0.0000)
  39 N      1.616076   -0.179475   20.070229    ( 0.0000,  0.0000,  0.0000)
  40 H      1.447186   -0.535886   19.127305    ( 0.0000,  0.0000,  0.0000)
  41 H      2.607461    3.155556   18.608777    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:10  -3.24   +inf  -154.388366    3      1      
iter:   2  23:52:18  -4.06  -3.62  -154.388090    2      1      
iter:   3  23:54:26  -4.61  -3.72  -154.387699    3      1      
iter:   4  23:56:34  -4.53  -3.81  -154.387205    3      1      
iter:   5  23:58:42  -5.24  -3.82  -154.387223    1      1      
iter:   6  00:00:50  -5.46  -3.82  -154.387306    2      1      
iter:   7  00:02:57  -4.95  -3.78  -154.387530    3      1      
iter:   8  00:05:04  -5.43  -3.85  -154.387690    2      1      
iter:   9  00:07:11  -5.39  -3.80  -154.387302    2      1      
iter:  10  00:09:18  -4.84  -3.86  -154.387169    3      1      
iter:  11  00:11:25  -5.41  -3.84  -154.387151    3      1      
iter:  12  00:13:32  -5.36  -4.01  -154.387066    3      1      
iter:  13  00:15:40  -5.94  -4.04  -154.387061    3      1      
iter:  14  00:17:47  -6.51  -4.14  -154.387033    2      1      
iter:  15  00:19:54  -6.12  -4.16  -154.386935    2      1      
iter:  16  00:21:58  -5.94  -4.17  -154.386868    2      1      
iter:  17  00:23:56  -6.32  -4.30  -154.386857    2      1      
iter:  18  00:25:54  -6.84  -4.43  -154.386858    2      1      
iter:  19  00:27:52  -6.33  -4.53  -154.386903    2      1      
iter:  20  00:29:50  -7.04  -4.77  -154.386904    2      1      
iter:  21  00:31:48  -7.48  -4.74  -154.386902    2      1      

Converged after 21 iterations.

Dipole moment: (-11.867208, -5.445299, -0.322173) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.181364
Potential:     +328.624020
External:        +0.000000
XC:             -37.525762
Entropy (-ST):   -0.327938
Local:           +6.860174
--------------------------
Free energy:   -154.550871
Extrapolated:  -154.386902

Fermi level: -4.97637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72144    0.22209
  0   208     -5.29100    0.21306
  0   209     -5.27461    0.21150
  0   210     -5.25657    0.20951

  1   207     -5.31650    0.43011
  1   208     -5.08694    0.33392
  1   209     -5.02089    0.27088
  1   210     -4.71549    0.03048



Forces in eV/Ang:
  0 Cu   -0.00545    0.00724    0.05207
  1 Cu   -0.04421    0.01176   -0.14963
  2 Cu    0.00803    0.00741   -0.00053
  3 Cu    0.01036   -0.00250    0.00759
  4 Cu   -0.04334    0.06011   -0.00090
  5 Cu    0.04402   -0.10054   -0.12478
  6 Cu   -0.00065   -0.00409    0.00171
  7 Cu    0.00902   -0.00843    0.01469
  8 Cu    0.07230   -0.05632   -0.00179
  9 Cu   -0.08342    0.09690   -0.12631
 10 Cu   -0.00107   -0.00232   -0.01492
 11 Cu   -0.01096    0.01158    0.00842
 12 Cu    0.08433   -0.03243   -0.00573
 13 Cu    0.00971    0.09699    0.01577
 14 Cu   -0.00111   -0.00505   -0.00324
 15 Cu   -0.00899   -0.00785   -0.03189
 16 Cu    0.03962    0.06517    0.07351
 17 Cu    0.04514    0.00477   -0.01241
 18 Cu    0.00002   -0.00357   -0.00190
 19 Cu    0.01180   -0.00410    0.05392
 20 Cu   -0.03470    0.01865    0.04224
 21 Cu    0.12200    0.07844   -0.07997
 22 Cu    0.00750    0.00095    0.00053
 23 Cu    0.00404    0.00156    0.00242
 24 Cu   -0.07808    0.00976    0.00400
 25 Cu    0.06771   -0.00163    0.00390
 26 Cu   -0.00520   -0.01030    0.00617
 27 Cu    0.00290    0.00523    0.00359
 28 Cu    0.00402   -0.00384    0.11574
 29 Cu   -0.01003    0.00263    0.01395
 30 Cu   -0.00009   -0.00406   -0.00481
 31 Cu   -0.02170    0.01397   -0.00189
 32 Cu   -0.03708   -0.07074    0.07867
 33 Cu    0.00265    0.11286   -0.14028
 34 Cu   -0.00729    0.00161   -0.00680
 35 Cu    0.00992    0.00501   -0.01897
 36 N    -0.01426   -0.00516   -0.00013
 37 O    -0.11234    0.01243    0.17017
 38 C     0.07304   -0.29071   -0.02342
 39 N     0.03188   -0.12672   -0.05453
 40 H    -0.19837   -0.11220    0.05704
 41 H     0.03743    0.00407   -0.00820

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu   CCu                
            Cu    Cu                       
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578607    3.155860   17.586349    ( 0.0000,  0.0000,  0.0000)
  37 O      3.576568    1.173151   20.410334    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623997    0.513373   20.193547    ( 0.0000,  0.0000,  0.0000)
  39 N      1.615536   -0.183612   20.073178    ( 0.0000,  0.0000,  0.0000)
  40 H      1.458736   -0.542750   19.128855    ( 0.0000,  0.0000,  0.0000)
  41 H      2.607622    3.155999   18.608678    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:06  -3.26   +inf  -154.388696    3      1      
iter:   2  00:39:14  -4.08  -3.71  -154.388740    3      1      
iter:   3  00:41:22  -4.63  -3.80  -154.388600    3      1      
iter:   4  00:43:29  -4.72  -3.91  -154.388257    3      1      
iter:   5  00:45:36  -5.43  -3.99  -154.388277    2      1      
iter:   6  00:47:44  -5.33  -3.98  -154.388201    3      1      
iter:   7  00:49:52  -5.30  -4.05  -154.388164    3      1      
iter:   8  00:51:59  -5.82  -4.08  -154.388165    2      1      
iter:   9  00:54:07  -5.95  -4.07  -154.388055    3      1      
iter:  10  00:56:14  -5.98  -4.34  -154.388039    3      1      
iter:  11  00:58:21  -6.80  -4.66  -154.388040    2      1      
iter:  12  01:00:28  -6.96  -4.68  -154.388049    2      1      
iter:  13  01:02:36  -6.72  -4.72  -154.388073    2      1      
iter:  14  01:04:43  -7.16  -4.87  -154.388076    2      1      
iter:  15  01:06:50  -7.14  -4.81  -154.388058    2      1      
iter:  16  01:08:57  -7.16  -4.87  -154.388043    2      1      
iter:  17  01:11:04  -8.03  -5.22  -154.388043    2      1      

Converged after 17 iterations.

Dipole moment: (-11.897842, -5.384308, -0.321124) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.165731
Potential:     +328.610667
External:        +0.000000
XC:             -37.526259
Entropy (-ST):   -0.327962
Local:           +6.857262
--------------------------
Free energy:   -154.552024
Extrapolated:  -154.388043

Fermi level: -4.97622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72132    0.22209
  0   208     -5.29070    0.21305
  0   209     -5.27450    0.21151
  0   210     -5.25661    0.20953

  1   207     -5.31640    0.43012
  1   208     -5.08684    0.33396
  1   209     -5.02070    0.27085
  1   210     -4.71539    0.03049



Forces in eV/Ang:
  0 Cu   -0.00541    0.00719    0.05083
  1 Cu   -0.04423    0.01155   -0.14991
  2 Cu    0.00839    0.00756   -0.00017
  3 Cu    0.00937   -0.00339    0.00524
  4 Cu   -0.04341    0.06009   -0.00230
  5 Cu    0.04387   -0.10055   -0.12536
  6 Cu   -0.00057   -0.00379    0.00131
  7 Cu    0.00866   -0.00706    0.01680
  8 Cu    0.07236   -0.05621   -0.00314
  9 Cu   -0.08344    0.09696   -0.12654
 10 Cu   -0.00080   -0.00243   -0.01514
 11 Cu   -0.01040    0.01043    0.01073
 12 Cu    0.08428   -0.03253   -0.00701
 13 Cu    0.00973    0.09680    0.01526
 14 Cu   -0.00115   -0.00525   -0.00312
 15 Cu   -0.00788   -0.00911   -0.03250
 16 Cu    0.03958    0.06503    0.07232
 17 Cu    0.04517    0.00473   -0.01280
 18 Cu   -0.00029   -0.00350   -0.00167
 19 Cu    0.00972   -0.00312    0.05247
 20 Cu   -0.03486    0.01877    0.04084
 21 Cu    0.12185    0.07861   -0.08065
 22 Cu    0.00717    0.00084   -0.00003
 23 Cu    0.00316    0.00155    0.00590
 24 Cu   -0.07808    0.00982    0.00262
 25 Cu    0.06774   -0.00163    0.00369
 26 Cu   -0.00530   -0.01023    0.00632
 27 Cu    0.00292    0.00463    0.00526
 28 Cu    0.00413   -0.00389    0.11445
 29 Cu   -0.00985    0.00268    0.01343
 30 Cu   -0.00004   -0.00402   -0.00427
 31 Cu   -0.01960    0.01466   -0.00017
 32 Cu   -0.03698   -0.07060    0.07740
 33 Cu    0.00279    0.11302   -0.14071
 34 Cu   -0.00728    0.00132   -0.00643
 35 Cu    0.00976    0.00620   -0.01827
 36 N    -0.00943   -0.00163    0.00262
 37 O    -0.07613    0.00369    0.18996
 38 C     0.02830   -0.23699   -0.01393
 39 N     0.05873   -0.12217   -0.06365
 40 H    -0.23522   -0.12332    0.05945
 41 H     0.03729    0.00325   -0.00591

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578448    3.155869   17.586670    ( 0.0000,  0.0000,  0.0000)
  37 O      3.571948    1.178609   20.417841    ( 0.0000,  0.0000,  0.0000)
  38 C      2.626971    0.507750   20.196976    ( 0.0000,  0.0000,  0.0000)
  39 N      1.621561   -0.192005   20.072051    ( 0.0000,  0.0000,  0.0000)
  40 H      1.460730   -0.550916   19.133184    ( 0.0000,  0.0000,  0.0000)
  41 H      2.608460    3.156024   18.608599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:24:24  -3.09   +inf  -154.393555    3      1      
iter:   2  01:26:31  -3.92  -3.58  -154.393479    2      1      
iter:   3  01:28:37  -4.47  -3.69  -154.393193    3      1      
iter:   4  01:30:44  -4.55  -3.78  -154.392526    3      1      
iter:   5  01:32:52  -5.25  -3.90  -154.392550    2      1      
iter:   6  01:35:00  -5.37  -3.89  -154.392502    3      1      
iter:   7  01:37:08  -5.06  -3.87  -154.392323    2      1      
iter:   8  01:39:15  -5.55  -3.99  -154.392321    2      1      
iter:   9  01:41:23  -5.61  -4.01  -154.392169    3      1      
iter:  10  01:43:31  -5.77  -4.28  -154.392154    2      1      
iter:  11  01:45:38  -6.46  -4.40  -154.392162    2      1      
iter:  12  01:47:46  -5.80  -4.44  -154.392266    2      1      
iter:  13  01:49:53  -6.25  -4.38  -154.392233    2      1      
iter:  14  01:52:00  -7.17  -4.64  -154.392207    2      1      
iter:  15  01:54:06  -6.64  -4.65  -154.392154    2      1      
iter:  16  01:56:12  -6.83  -4.76  -154.392140    2      1      
iter:  17  01:58:19  -7.57  -4.93  -154.392139    2      1      

Converged after 17 iterations.

Dipole moment: (-12.000218, -5.213170, -0.320907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.087805
Potential:     +328.562021
External:        +0.000000
XC:             -37.558294
Entropy (-ST):   -0.327985
Local:           +6.855932
--------------------------
Free energy:   -154.556132
Extrapolated:  -154.392139

Fermi level: -4.97614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72118    0.22209
  0   208     -5.29047    0.21303
  0   209     -5.27431    0.21150
  0   210     -5.25632    0.20951

  1   207     -5.31631    0.43011
  1   208     -5.08668    0.33389
  1   209     -5.02075    0.27098
  1   210     -4.71530    0.03049



Forces in eV/Ang:
  0 Cu   -0.00547    0.00721    0.05055
  1 Cu   -0.04430    0.01136   -0.14965
  2 Cu    0.00851    0.00775   -0.00106
  3 Cu    0.01045   -0.00347    0.00791
  4 Cu   -0.04340    0.06003   -0.00259
  5 Cu    0.04367   -0.10044   -0.12493
  6 Cu   -0.00042   -0.00351    0.00035
  7 Cu    0.00907   -0.00768    0.01866
  8 Cu    0.07245   -0.05613   -0.00330
  9 Cu   -0.08342    0.09690   -0.12597
 10 Cu   -0.00041   -0.00256   -0.01545
 11 Cu   -0.01101    0.01151    0.01009
 12 Cu    0.08428   -0.03265   -0.00723
 13 Cu    0.00979    0.09658    0.01564
 14 Cu   -0.00123   -0.00564   -0.00416
 15 Cu   -0.00886   -0.00875   -0.03122
 16 Cu    0.03949    0.06499    0.07211
 17 Cu    0.04511    0.00476   -0.01236
 18 Cu   -0.00084   -0.00319   -0.00303
 19 Cu    0.00922   -0.00537    0.05575
 20 Cu   -0.03493    0.01883    0.04072
 21 Cu    0.12167    0.07870   -0.08017
 22 Cu    0.00701    0.00060   -0.00072
 23 Cu    0.00252    0.00242    0.00644
 24 Cu   -0.07802    0.00982    0.00235
 25 Cu    0.06776   -0.00163    0.00431
 26 Cu   -0.00519   -0.01029    0.00541
 27 Cu    0.00313    0.00443    0.00764
 28 Cu    0.00418   -0.00393    0.11419
 29 Cu   -0.00962    0.00277    0.01392
 30 Cu    0.00021   -0.00385   -0.00552
 31 Cu   -0.02030    0.01424    0.00180
 32 Cu   -0.03700   -0.07049    0.07727
 33 Cu    0.00295    0.11316   -0.14029
 34 Cu   -0.00743    0.00123   -0.00751
 35 Cu    0.01069    0.00685   -0.01604
 36 N    -0.00614    0.00088   -0.01550
 37 O    -0.11690   -0.03722    0.18719
 38 C     0.05258   -0.14333   -0.02368
 39 N     0.00885    0.06233    0.12076
 40 H    -0.25288   -0.18359   -0.09632
 41 H     0.03596    0.00186    0.00989

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578378    3.155925   17.586562    ( 0.0000,  0.0000,  0.0000)
  37 O      3.566034    1.182970   20.421250    ( 0.0000,  0.0000,  0.0000)
  38 C      2.628845    0.501980   20.200135    ( 0.0000,  0.0000,  0.0000)
  39 N      1.621908   -0.194421   20.074334    ( 0.0000,  0.0000,  0.0000)
  40 H      1.469226   -0.558582   19.134685    ( 0.0000,  0.0000,  0.0000)
  41 H      2.608925    3.156440   18.608560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:21:53  -3.32   +inf  -154.393436    3      1      
iter:   2  02:24:01  -4.12  -3.89  -154.393585    2      1      
iter:   3  02:26:08  -4.65  -3.91  -154.393676    2      1      
iter:   4  02:28:15  -4.75  -3.89  -154.393033    3      1      
iter:   5  02:30:23  -5.39  -4.02  -154.393023    2      1      
iter:   6  02:32:30  -5.57  -4.12  -154.393054    3      1      
iter:   7  02:34:38  -5.50  -4.17  -154.393082    3      1      
iter:   8  02:36:46  -5.81  -4.26  -154.393093    2      1      
iter:   9  02:38:54  -5.67  -4.27  -154.392927    3      1      
iter:  10  02:41:01  -6.12  -4.50  -154.392926    3      1      
iter:  11  02:43:09  -6.87  -4.56  -154.392919    2      1      
iter:  12  02:45:17  -7.11  -4.55  -154.392912    2      1      
iter:  13  02:47:24  -6.33  -4.57  -154.392957    3      1      
iter:  14  02:49:29  -6.95  -4.70  -154.392956    2      1      
iter:  15  02:51:33  -7.42  -4.80  -154.392943    2      1      

Converged after 15 iterations.

Dipole moment: (-11.993395, -5.222779, -0.320455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -451.986445
Potential:     +328.472095
External:        +0.000000
XC:             -37.569845
Entropy (-ST):   -0.327950
Local:           +6.855227
--------------------------
Free energy:   -154.556917
Extrapolated:  -154.392943

Fermi level: -4.97522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72025    0.22209
  0   208     -5.28956    0.21303
  0   209     -5.27353    0.21151
  0   210     -5.25575    0.20955

  1   207     -5.31543    0.43012
  1   208     -5.08584    0.33397
  1   209     -5.01965    0.27079
  1   210     -4.71431    0.03047



Forces in eV/Ang:
  0 Cu   -0.00552    0.00721    0.05141
  1 Cu   -0.04416    0.01167   -0.14967
  2 Cu    0.00885    0.00744   -0.00050
  3 Cu    0.00968   -0.00320    0.00505
  4 Cu   -0.04346    0.06009   -0.00183
  5 Cu    0.04410   -0.10061   -0.12518
  6 Cu   -0.00059   -0.00371    0.00063
  7 Cu    0.00887   -0.00712    0.01645
  8 Cu    0.07220   -0.05641   -0.00252
  9 Cu   -0.08354    0.09699   -0.12606
 10 Cu   -0.00097   -0.00227   -0.01556
 11 Cu   -0.01099    0.01002    0.00873
 12 Cu    0.08439   -0.03233   -0.00638
 13 Cu    0.00959    0.09702    0.01554
 14 Cu   -0.00143   -0.00514   -0.00350
 15 Cu   -0.00795   -0.00838   -0.03348
 16 Cu    0.03972    0.06522    0.07278
 17 Cu    0.04519    0.00474   -0.01281
 18 Cu    0.00001   -0.00368   -0.00231
 19 Cu    0.01067   -0.00295    0.05407
 20 Cu   -0.03461    0.01865    0.04141
 21 Cu    0.12207    0.07844   -0.08037
 22 Cu    0.00708    0.00085   -0.00072
 23 Cu    0.00333    0.00148    0.00517
 24 Cu   -0.07807    0.00983    0.00312
 25 Cu    0.06778   -0.00168    0.00389
 26 Cu   -0.00548   -0.01014    0.00556
 27 Cu    0.00295    0.00456    0.00472
 28 Cu    0.00404   -0.00381    0.11495
 29 Cu   -0.01013    0.00271    0.01374
 30 Cu   -0.00030   -0.00393   -0.00478
 31 Cu   -0.02207    0.01594    0.00047
 32 Cu   -0.03706   -0.07079    0.07791
 33 Cu    0.00271    0.11287   -0.14034
 34 Cu   -0.00702    0.00109   -0.00711
 35 Cu    0.01012    0.00459   -0.01806
 36 N    -0.00315    0.00022   -0.01295
 37 O    -0.02011   -0.07147    0.20359
 38 C     0.04616   -0.06822    0.00785
 39 N    -0.00500   -0.01519    0.03772
 40 H    -0.26898   -0.17114   -0.04884
 41 H     0.03439    0.00124    0.00667

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578284    3.155967   17.586570    ( 0.0000,  0.0000,  0.0000)
  37 O      3.561779    1.188323   20.429681    ( 0.0000,  0.0000,  0.0000)
  38 C      2.633147    0.496400   20.203216    ( 0.0000,  0.0000,  0.0000)
  39 N      1.627066   -0.200293   20.074011    ( 0.0000,  0.0000,  0.0000)
  40 H      1.471511   -0.568453   19.137914    ( 0.0000,  0.0000,  0.0000)
  41 H      2.609906    3.156566   18.608616    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:07:10  -3.12   +inf  -154.395527    3      1      
iter:   2  03:09:17  -3.95  -3.77  -154.395762    2      1      
iter:   3  03:11:25  -4.51  -3.80  -154.395718    2      1      
iter:   4  03:13:33  -4.66  -3.84  -154.395222    3      1      
iter:   5  03:15:41  -5.11  -3.99  -154.395164    2      1      
iter:   6  03:17:49  -5.54  -4.02  -154.395092    3      1      
iter:   7  03:19:57  -5.21  -4.10  -154.394987    3      1      
iter:   8  03:22:05  -5.80  -4.18  -154.394934    2      1      
iter:   9  03:24:13  -6.06  -4.28  -154.394915    2      1      
iter:  10  03:26:21  -6.35  -4.45  -154.394924    3      1      
iter:  11  03:28:28  -6.12  -4.58  -154.394991    2      1      
iter:  12  03:30:36  -6.58  -4.50  -154.395014    2      1      
iter:  13  03:32:43  -6.76  -4.50  -154.394973    2      1      
iter:  14  03:34:50  -7.19  -4.76  -154.394962    2      1      
iter:  15  03:36:56  -7.03  -4.84  -154.394936    2      1      
iter:  16  03:39:03  -7.43  -5.05  -154.394930    2      1      

Converged after 16 iterations.

Dipole moment: (-12.035209, -5.155502, -0.321172) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.020390
Potential:     +328.501381
External:        +0.000000
XC:             -37.566712
Entropy (-ST):   -0.327951
Local:           +6.854766
--------------------------
Free energy:   -154.558906
Extrapolated:  -154.394930

Fermi level: -4.97592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72097    0.22209
  0   208     -5.29025    0.21303
  0   209     -5.27420    0.21151
  0   210     -5.25641    0.20954

  1   207     -5.31615    0.43012
  1   208     -5.08655    0.33398
  1   209     -5.02032    0.27077
  1   210     -4.71504    0.03048



Forces in eV/Ang:
  0 Cu   -0.00553    0.00720    0.05142
  1 Cu   -0.04423    0.01159   -0.14941
  2 Cu    0.00843    0.00763   -0.00038
  3 Cu    0.01025   -0.00370    0.00666
  4 Cu   -0.04347    0.06007   -0.00172
  5 Cu    0.04386   -0.10054   -0.12478
  6 Cu   -0.00039   -0.00383    0.00056
  7 Cu    0.00863   -0.00711    0.01679
  8 Cu    0.07233   -0.05635   -0.00249
  9 Cu   -0.08346    0.09694   -0.12582
 10 Cu   -0.00060   -0.00226   -0.01543
 11 Cu   -0.01075    0.01067    0.00988
 12 Cu    0.08440   -0.03248   -0.00638
 13 Cu    0.00977    0.09684    0.01598
 14 Cu   -0.00123   -0.00547   -0.00323
 15 Cu   -0.00834   -0.00929   -0.03135
 16 Cu    0.03960    0.06517    0.07278
 17 Cu    0.04513    0.00470   -0.01227
 18 Cu   -0.00058   -0.00338   -0.00241
 19 Cu    0.01034   -0.00396    0.05476
 20 Cu   -0.03474    0.01874    0.04152
 21 Cu    0.12184    0.07860   -0.07994
 22 Cu    0.00722    0.00087   -0.00047
 23 Cu    0.00234    0.00226    0.00574
 24 Cu   -0.07806    0.00983    0.00322
 25 Cu    0.06773   -0.00163    0.00435
 26 Cu   -0.00518   -0.01040    0.00565
 27 Cu    0.00282    0.00453    0.00518
 28 Cu    0.00417   -0.00389    0.11493
 29 Cu   -0.00985    0.00263    0.01421
 30 Cu   -0.00010   -0.00416   -0.00486
 31 Cu   -0.02202    0.01587    0.00038
 32 Cu   -0.03708   -0.07065    0.07792
 33 Cu    0.00278    0.11302   -0.14002
 34 Cu   -0.00750    0.00151   -0.00717
 35 Cu    0.01093    0.00569   -0.01771
 36 N     0.00038    0.00143   -0.00971
 37 O    -0.00562   -0.15277    0.12490
 38 C     0.05136   -0.00008    0.01212
 39 N    -0.07443    0.05864    0.09182
 40 H    -0.26268   -0.17116   -0.09276
 41 H     0.03170    0.00022    0.00398

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578173    3.155985   17.586562    ( 0.0000,  0.0000,  0.0000)
  37 O      3.557602    1.191971   20.436371    ( 0.0000,  0.0000,  0.0000)
  38 C      2.636654    0.491354   20.205928    ( 0.0000,  0.0000,  0.0000)
  39 N      1.630498   -0.204220   20.074141    ( 0.0000,  0.0000,  0.0000)
  40 H      1.475194   -0.578648   19.140125    ( 0.0000,  0.0000,  0.0000)
  41 H      2.610797    3.156850   18.608626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:20  -3.29   +inf  -154.395455    3      1      
iter:   2  03:52:28  -4.11  -3.75  -154.395519    3      1      
iter:   3  03:54:35  -4.67  -3.85  -154.395560    2      1      
iter:   4  03:56:44  -5.13  -3.86  -154.395555    2      1      
iter:   5  03:58:52  -5.60  -3.89  -154.395519    2      1      
iter:   6  04:00:59  -4.75  -3.91  -154.394978    3      1      
iter:   7  04:03:06  -5.38  -4.16  -154.394997    2      1      
iter:   8  04:05:13  -5.91  -4.12  -154.394964    3      1      
iter:   9  04:07:20  -5.83  -4.29  -154.394970    3      1      
iter:  10  04:09:27  -6.35  -4.52  -154.394967    2      1      
iter:  11  04:11:34  -6.61  -4.63  -154.394944    2      1      
iter:  12  04:13:42  -6.49  -4.68  -154.394941    2      1      
iter:  13  04:15:49  -7.24  -4.83  -154.394941    2      1      
iter:  14  04:17:56  -6.65  -4.87  -154.394956    2      1      
iter:  15  04:20:02  -6.96  -5.09  -154.394965    2      1      
iter:  16  04:22:08  -7.82  -5.06  -154.394962    2      1      

Converged after 16 iterations.

Dipole moment: (-12.045587, -5.140919, -0.321326) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.031385
Potential:     +328.511665
External:        +0.000000
XC:             -37.566574
Entropy (-ST):   -0.327912
Local:           +6.855289
--------------------------
Free energy:   -154.558918
Extrapolated:  -154.394962

Fermi level: -4.97625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72129    0.22209
  0   208     -5.29074    0.21305
  0   209     -5.27469    0.21153
  0   210     -5.25703    0.20958

  1   207     -5.31652    0.43013
  1   208     -5.08698    0.33406
  1   209     -5.02054    0.27065
  1   210     -4.71531    0.03046



Forces in eV/Ang:
  0 Cu   -0.00539    0.00708    0.04993
  1 Cu   -0.04410    0.01172   -0.14957
  2 Cu    0.00871    0.00823   -0.00014
  3 Cu    0.00953   -0.00325    0.00607
  4 Cu   -0.04348    0.06016   -0.00329
  5 Cu    0.04422   -0.10058   -0.12473
  6 Cu   -0.00019   -0.00407    0.00104
  7 Cu    0.00871   -0.00680    0.01593
  8 Cu    0.07229   -0.05625   -0.00403
  9 Cu   -0.08353    0.09703   -0.12586
 10 Cu   -0.00077   -0.00249   -0.01550
 11 Cu   -0.01179    0.00883    0.00722
 12 Cu    0.08431   -0.03251   -0.00787
 13 Cu    0.00951    0.09704    0.01595
 14 Cu   -0.00124   -0.00430   -0.00270
 15 Cu   -0.00780   -0.00787   -0.03202
 16 Cu    0.03967    0.06513    0.07125
 17 Cu    0.04511    0.00468   -0.01222
 18 Cu    0.00009   -0.00360   -0.00123
 19 Cu    0.01115   -0.00245    0.05549
 20 Cu   -0.03474    0.01876    0.04009
 21 Cu    0.12199    0.07836   -0.07978
 22 Cu    0.00765    0.00055   -0.00027
 23 Cu    0.00396    0.00102    0.00402
 24 Cu   -0.07811    0.00977    0.00174
 25 Cu    0.06780   -0.00166    0.00417
 26 Cu   -0.00555   -0.00997    0.00581
 27 Cu    0.00299    0.00444    0.00419
 28 Cu    0.00411   -0.00384    0.11344
 29 Cu   -0.01019    0.00272    0.01427
 30 Cu   -0.00088   -0.00446   -0.00384
 31 Cu   -0.02366    0.01707    0.00000
 32 Cu   -0.03699   -0.07064    0.07651
 33 Cu    0.00274    0.11286   -0.13997
 34 Cu   -0.00775    0.00075   -0.00704
 35 Cu    0.01036    0.00360   -0.01869
 36 N     0.00395    0.00264   -0.00938
 37 O     0.02199   -0.17329    0.05965
 38 C     0.01032    0.05001   -0.00051
 39 N    -0.11688    0.07246    0.06690
 40 H    -0.24282   -0.14891   -0.06635
 41 H     0.02919   -0.00070    0.00200

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578066    3.156004   17.586542    ( 0.0000,  0.0000,  0.0000)
  37 O      3.553383    1.195399   20.442576    ( 0.0000,  0.0000,  0.0000)
  38 C      2.639935    0.486295   20.208555    ( 0.0000,  0.0000,  0.0000)
  39 N      1.633437   -0.207843   20.074241    ( 0.0000,  0.0000,  0.0000)
  40 H      1.479220   -0.588692   19.142296    ( 0.0000,  0.0000,  0.0000)
  41 H      2.611671    3.157165   18.608619    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:33:13  -3.32   +inf  -154.394326    3      1      
iter:   2  04:35:20  -4.14  -3.82  -154.394450    2      1      
iter:   3  04:37:26  -4.70  -3.88  -154.394512    2      1      
iter:   4  04:39:33  -5.10  -3.87  -154.394338    3      1      
iter:   5  04:41:41  -4.86  -4.01  -154.394379    3      1      
iter:   6  04:43:49  -5.31  -4.00  -154.394394    3      1      
iter:   7  04:45:57  -5.25  -4.02  -154.393998    3      1      
iter:   8  04:48:04  -5.69  -4.30  -154.393985    3      1      
iter:   9  04:50:12  -6.02  -4.39  -154.393973    2      1      
iter:  10  04:52:18  -6.45  -4.41  -154.393976    2      1      
iter:  11  04:54:25  -6.85  -4.42  -154.393987    2      1      
iter:  12  04:56:32  -6.11  -4.60  -154.394075    2      1      
iter:  13  04:58:36  -7.06  -4.56  -154.394052    2      1      
iter:  14  05:00:41  -6.93  -4.66  -154.394014    2      1      
iter:  15  05:02:45  -6.73  -4.81  -154.393986    2      1      
iter:  16  05:04:49  -7.41  -4.93  -154.393982    2      1      

Converged after 16 iterations.

Dipole moment: (-12.048284, -5.138906, -0.321854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.104700
Potential:     +328.577531
External:        +0.000000
XC:             -37.557740
Entropy (-ST):   -0.327936
Local:           +6.854894
--------------------------
Free energy:   -154.557950
Extrapolated:  -154.393982

Fermi level: -4.97726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72223    0.22209
  0   208     -5.29153    0.21303
  0   209     -5.27558    0.21151
  0   210     -5.25792    0.20956

  1   207     -5.31757    0.43013
  1   208     -5.08795    0.33402
  1   209     -5.02161    0.27071
  1   210     -4.71632    0.03046



Forces in eV/Ang:
  0 Cu   -0.00557    0.00719    0.04937
  1 Cu   -0.04432    0.01150   -0.15035
  2 Cu    0.00849    0.00733    0.00042
  3 Cu    0.00967   -0.00429    0.00992
  4 Cu   -0.04353    0.06008   -0.00384
  5 Cu    0.04384   -0.10067   -0.12582
  6 Cu   -0.00040   -0.00377    0.00109
  7 Cu    0.00837   -0.00632    0.01984
  8 Cu    0.07237   -0.05637   -0.00453
  9 Cu   -0.08355    0.09702   -0.12671
 10 Cu   -0.00071   -0.00215   -0.01477
 11 Cu   -0.01045    0.00978    0.01161
 12 Cu    0.08444   -0.03253   -0.00838
 13 Cu    0.00973    0.09683    0.01511
 14 Cu   -0.00151   -0.00588   -0.00298
 15 Cu   -0.00799   -0.01041   -0.02987
 16 Cu    0.03958    0.06520    0.07084
 17 Cu    0.04514    0.00463   -0.01310
 18 Cu   -0.00075   -0.00343   -0.00223
 19 Cu    0.00859   -0.00399    0.05750
 20 Cu   -0.03473    0.01873    0.03953
 21 Cu    0.12186    0.07870   -0.08085
 22 Cu    0.00694    0.00080    0.00002
 23 Cu    0.00164    0.00217    0.00803
 24 Cu   -0.07807    0.00987    0.00113
 25 Cu    0.06778   -0.00162    0.00334
 26 Cu   -0.00493   -0.01033    0.00588
 27 Cu    0.00321    0.00422    0.00752
 28 Cu    0.00426   -0.00391    0.11301
 29 Cu   -0.00984    0.00262    0.01328
 30 Cu    0.00014   -0.00389   -0.00448
 31 Cu   -0.02144    0.01691    0.00206
 32 Cu   -0.03708   -0.07062    0.07602
 33 Cu    0.00285    0.11317   -0.14088
 34 Cu   -0.00713    0.00178   -0.00656
 35 Cu    0.01159    0.00724   -0.01588
 36 N     0.00827    0.00318   -0.00364
 37 O     0.02047   -0.16693    0.07896
 38 C    -0.04382    0.11392   -0.00187
 39 N    -0.18044    0.12288    0.06265
 40 H    -0.22626   -0.12499   -0.04970
 41 H     0.02644   -0.00146    0.00095

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577884    3.155950   17.586888    ( 0.0000,  0.0000,  0.0000)
  37 O      3.547030    1.197301   20.450032    ( 0.0000,  0.0000,  0.0000)
  38 C      2.638784    0.482353   20.209757    ( 0.0000,  0.0000,  0.0000)
  39 N      1.630771   -0.207690   20.072988    ( 0.0000,  0.0000,  0.0000)
  40 H      1.485765   -0.599663   19.143457    ( 0.0000,  0.0000,  0.0000)
  41 H      2.612448    3.157996   18.608552    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:24:20  -3.33   +inf  -154.394335    3      1      
iter:   2  05:26:28  -4.18  -3.88  -154.394465    2      1      
iter:   3  05:28:36  -4.75  -3.96  -154.394499    2      1      
iter:   4  05:30:44  -5.23  -3.96  -154.394490    2      1      
iter:   5  05:32:51  -5.53  -3.99  -154.394575    2      1      
iter:   6  05:34:59  -4.77  -3.93  -154.394242    3      1      
iter:   7  05:37:07  -5.63  -4.14  -154.394111    3      1      
iter:   8  05:39:15  -5.74  -4.35  -154.394085    2      1      
iter:   9  05:41:23  -6.05  -4.37  -154.394117    3      1      
iter:  10  05:43:31  -6.16  -4.53  -154.394163    2      1      
iter:  11  05:45:39  -7.16  -4.62  -154.394147    2      1      
iter:  12  05:47:46  -6.48  -4.69  -154.394108    3      1      
iter:  13  05:49:52  -7.11  -4.69  -154.394121    2      1      
iter:  14  05:51:59  -7.71  -4.87  -154.394117    2      1      

Converged after 14 iterations.

Dipole moment: (-12.014262, -5.202781, -0.322684) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.061108
Potential:     +328.537774
External:        +0.000000
XC:             -37.557692
Entropy (-ST):   -0.327986
Local:           +6.850902
--------------------------
Free energy:   -154.558110
Extrapolated:  -154.394117

Fermi level: -4.97804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72304    0.22209
  0   208     -5.29212    0.21301
  0   209     -5.27633    0.21151
  0   210     -5.25884    0.20958

  1   207     -5.31846    0.43015
  1   208     -5.08871    0.33401
  1   209     -5.02236    0.27068
  1   210     -4.71713    0.03047



Forces in eV/Ang:
  0 Cu   -0.00552    0.00721    0.04941
  1 Cu   -0.04429    0.01133   -0.15045
  2 Cu    0.00841    0.00758    0.00112
  3 Cu    0.01006   -0.00240    0.00954
  4 Cu   -0.04358    0.06002   -0.00364
  5 Cu    0.04367   -0.10071   -0.12567
  6 Cu   -0.00037   -0.00381    0.00142
  7 Cu    0.00847   -0.00728    0.01764
  8 Cu    0.07241   -0.05631   -0.00437
  9 Cu   -0.08361    0.09710   -0.12632
 10 Cu   -0.00043   -0.00224   -0.01452
 11 Cu   -0.01077    0.00879    0.00674
 12 Cu    0.08441   -0.03259   -0.00823
 13 Cu    0.00969    0.09672    0.01522
 14 Cu   -0.00136   -0.00599   -0.00242
 15 Cu   -0.00763   -0.00784   -0.02934
 16 Cu    0.03953    0.06511    0.07092
 17 Cu    0.04515    0.00447   -0.01313
 18 Cu   -0.00122   -0.00335   -0.00187
 19 Cu    0.01000   -0.00445    0.05938
 20 Cu   -0.03480    0.01879    0.03971
 21 Cu    0.12172    0.07888   -0.08070
 22 Cu    0.00692    0.00073    0.00021
 23 Cu    0.00218    0.00185    0.00492
 24 Cu   -0.07808    0.00995    0.00127
 25 Cu    0.06781   -0.00161    0.00363
 26 Cu   -0.00494   -0.01020    0.00640
 27 Cu    0.00260    0.00554    0.00649
 28 Cu    0.00435   -0.00397    0.11309
 29 Cu   -0.00969    0.00262    0.01354
 30 Cu    0.00051   -0.00414   -0.00409
 31 Cu   -0.02401    0.01624    0.00303
 32 Cu   -0.03704   -0.07057    0.07602
 33 Cu    0.00305    0.11336   -0.14082
 34 Cu   -0.00734    0.00195   -0.00603
 35 Cu    0.01090    0.00372   -0.01800
 36 N     0.01369    0.00302   -0.02860
 37 O    -0.03676   -0.22206    0.11277
 38 C     0.04122    0.23355    0.04506
 39 N    -0.20340    0.03681   -0.01467
 40 H    -0.22565   -0.12140   -0.02571
 41 H     0.02543   -0.00264    0.01659

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577780    3.155927   17.587055    ( 0.0000,  0.0000,  0.0000)
  37 O      3.541817    1.199859   20.458026    ( 0.0000,  0.0000,  0.0000)
  38 C      2.640155    0.478177   20.211348    ( 0.0000,  0.0000,  0.0000)
  39 N      1.631072   -0.208952   20.071689    ( 0.0000,  0.0000,  0.0000)
  40 H      1.489867   -0.610401   19.145382    ( 0.0000,  0.0000,  0.0000)
  41 H      2.613396    3.158555   18.608538    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:17:26  -3.35   +inf  -154.394423    3      1      
iter:   2  06:19:34  -4.20  -3.97  -154.394565    2      1      
iter:   3  06:21:42  -4.72  -3.98  -154.394799    2      1      
iter:   4  06:23:49  -4.61  -3.91  -154.394162    3      1      
iter:   5  06:25:56  -5.39  -4.08  -154.394098    3      1      
iter:   6  06:28:03  -5.33  -4.25  -154.394159    3      1      
iter:   7  06:30:11  -5.80  -4.33  -154.394111    2      1      
iter:   8  06:32:19  -6.37  -4.44  -154.394098    2      1      
iter:   9  06:34:27  -6.46  -4.49  -154.394103    3      1      
iter:  10  06:36:34  -6.75  -4.58  -154.394118    2      1      
iter:  11  06:38:42  -7.26  -4.69  -154.394119    2      1      
iter:  12  06:40:49  -6.85  -4.77  -154.394106    2      1      
iter:  13  06:42:56  -7.07  -4.75  -154.394087    2      1      
iter:  14  06:45:03  -7.33  -4.84  -154.394081    2      1      
iter:  15  06:47:10  -7.46  -4.90  -154.394080    2      1      

Converged after 15 iterations.

Dipole moment: (-11.994279, -5.242230, -0.324332) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.055188
Potential:     +328.531191
External:        +0.000000
XC:             -37.555368
Entropy (-ST):   -0.328036
Local:           +6.849303
--------------------------
Free energy:   -154.558098
Extrapolated:  -154.394080

Fermi level: -4.97994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72492    0.22209
  0   208     -5.29384    0.21299
  0   209     -5.27812    0.21150
  0   210     -5.26069    0.20957

  1   207     -5.32045    0.43016
  1   208     -5.09056    0.33396
  1   209     -5.02428    0.27069
  1   210     -4.71906    0.03048



Forces in eV/Ang:
  0 Cu   -0.00548    0.00728    0.04890
  1 Cu   -0.04429    0.01108   -0.15053
  2 Cu    0.00821    0.00725    0.00217
  3 Cu    0.01026   -0.00229    0.00943
  4 Cu   -0.04363    0.05985   -0.00395
  5 Cu    0.04335   -0.10081   -0.12598
  6 Cu   -0.00039   -0.00367    0.00188
  7 Cu    0.00840   -0.00692    0.01937
  8 Cu    0.07250   -0.05621   -0.00478
  9 Cu   -0.08365    0.09730   -0.12644
 10 Cu    0.00020   -0.00182   -0.01371
 11 Cu   -0.00905    0.00941    0.00997
 12 Cu    0.08439   -0.03266   -0.00853
 13 Cu    0.00968    0.09655    0.01532
 14 Cu   -0.00121   -0.00743   -0.00165
 15 Cu   -0.00744   -0.00958   -0.02933
 16 Cu    0.03948    0.06497    0.07060
 17 Cu    0.04524    0.00414   -0.01327
 18 Cu   -0.00222   -0.00333   -0.00214
 19 Cu    0.00878   -0.00507    0.05981
 20 Cu   -0.03492    0.01890    0.03934
 21 Cu    0.12145    0.07928   -0.08105
 22 Cu    0.00637    0.00125    0.00102
 23 Cu    0.00005    0.00277    0.00795
 24 Cu   -0.07809    0.01010    0.00087
 25 Cu    0.06780   -0.00156    0.00364
 26 Cu   -0.00481   -0.01060    0.00701
 27 Cu    0.00209    0.00586    0.00683
 28 Cu    0.00447   -0.00410    0.11286
 29 Cu   -0.00944    0.00251    0.01338
 30 Cu    0.00149   -0.00439   -0.00426
 31 Cu   -0.02333    0.01632    0.00352
 32 Cu   -0.03700   -0.07050    0.07556
 33 Cu    0.00332    0.11371   -0.14120
 34 Cu   -0.00750    0.00305   -0.00539
 35 Cu    0.01139    0.00461   -0.01564
 36 N     0.02080    0.00536   -0.03447
 37 O    -0.02644   -0.25626    0.11384
 38 C     0.04236    0.30197    0.10009
 39 N    -0.19672   -0.00795   -0.01684
 40 H    -0.21548   -0.12551   -0.01173
 41 H     0.02316   -0.00319    0.02299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577805    3.155967   17.587197    ( 0.0000,  0.0000,  0.0000)
  37 O      3.537895    1.202464   20.467049    ( 0.0000,  0.0000,  0.0000)
  38 C      2.643330    0.474143   20.213346    ( 0.0000,  0.0000,  0.0000)
  39 N      1.633896   -0.211184   20.069928    ( 0.0000,  0.0000,  0.0000)
  40 H      1.491597   -0.622144   19.148160    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614586    3.158948   18.608556    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:30  -3.27   +inf  -154.394616    3      1      
iter:   2  07:06:38  -4.13  -3.84  -154.394666    2      1      
iter:   3  07:08:46  -4.69  -3.87  -154.394689    2      1      
iter:   4  07:10:54  -5.06  -3.87  -154.394291    2      1      
iter:   5  07:13:02  -4.91  -3.97  -154.393966    2      1      
iter:   6  07:15:10  -5.68  -3.98  -154.393952    2      1      
iter:   7  07:17:17  -5.30  -4.01  -154.394056    3      1      
iter:   8  07:19:24  -5.53  -4.06  -154.393894    2      1      
iter:   9  07:21:31  -5.67  -4.04  -154.393914    3      1      
iter:  10  07:23:38  -5.95  -4.00  -154.393834    2      1      
iter:  11  07:25:45  -5.44  -4.06  -154.393812    3      1      
iter:  12  07:27:52  -5.65  -4.21  -154.393746    3      1      
iter:  13  07:29:58  -5.87  -4.39  -154.393747    3      1      
iter:  14  07:32:05  -6.61  -4.45  -154.393739    2      1      
iter:  15  07:34:11  -6.98  -4.55  -154.393733    2      1      
iter:  16  07:36:18  -6.82  -4.64  -154.393739    2      1      
iter:  17  07:38:24  -7.13  -4.80  -154.393744    1      1      
iter:  18  07:40:30  -7.49  -4.79  -154.393746    2      1      

Converged after 18 iterations.

Dipole moment: (-11.986074, -5.264628, -0.325030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.047386
Potential:     +328.526676
External:        +0.000000
XC:             -37.556561
Entropy (-ST):   -0.327980
Local:           +6.847516
--------------------------
Free energy:   -154.557736
Extrapolated:  -154.393746

Fermi level: -4.97994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72476    0.22209
  0   208     -5.29370    0.21298
  0   209     -5.27815    0.21150
  0   210     -5.26079    0.20959

  1   207     -5.32048    0.43017
  1   208     -5.09060    0.33400
  1   209     -5.02429    0.27071
  1   210     -4.71886    0.03042



Forces in eV/Ang:
  0 Cu   -0.00558    0.00690    0.05176
  1 Cu   -0.04439    0.01134   -0.14929
  2 Cu    0.00909    0.00718   -0.00016
  3 Cu    0.00979   -0.00305    0.00665
  4 Cu   -0.04354    0.06010   -0.00147
  5 Cu    0.04408   -0.10069   -0.12454
  6 Cu   -0.00004   -0.00383   -0.00088
  7 Cu    0.00865   -0.00780    0.01541
  8 Cu    0.07222   -0.05619   -0.00209
  9 Cu   -0.08375    0.09717   -0.12505
 10 Cu   -0.00093   -0.00159   -0.01605
 11 Cu   -0.01151    0.00905    0.00332
 12 Cu    0.08427   -0.03276   -0.00596
 13 Cu    0.00958    0.09677    0.01657
 14 Cu   -0.00159   -0.00597   -0.00351
 15 Cu   -0.00769   -0.00777   -0.03044
 16 Cu    0.03955    0.06528    0.07314
 17 Cu    0.04505    0.00475   -0.01200
 18 Cu   -0.00044   -0.00320   -0.00355
 19 Cu    0.01219   -0.00305    0.06022
 20 Cu   -0.03468    0.01879    0.04207
 21 Cu    0.12213    0.07866   -0.07930
 22 Cu    0.00740    0.00105   -0.00133
 23 Cu    0.00278    0.00260    0.00320
 24 Cu   -0.07785    0.00969    0.00361
 25 Cu    0.06801   -0.00198    0.00477
 26 Cu   -0.00531   -0.01073    0.00441
 27 Cu    0.00284    0.00470    0.00354
 28 Cu    0.00432   -0.00370    0.11530
 29 Cu   -0.01004    0.00278    0.01477
 30 Cu   -0.00066   -0.00404   -0.00593
 31 Cu   -0.02629    0.01726    0.00094
 32 Cu   -0.03696   -0.07045    0.07838
 33 Cu    0.00273    0.11332   -0.13950
 34 Cu   -0.00745    0.00151   -0.00768
 35 Cu    0.01095    0.00207   -0.01876
 36 N     0.02078    0.00909   -0.04153
 37 O    -0.04057   -0.26607    0.07507
 38 C     0.01482    0.34382    0.10148
 39 N    -0.19092   -0.00963   -0.03538
 40 H    -0.19185   -0.13449   -0.00648
 41 H     0.02153   -0.00405    0.02613

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577811    3.156032   17.587298    ( 0.0000,  0.0000,  0.0000)
  37 O      3.533571    1.204671   20.475597    ( 0.0000,  0.0000,  0.0000)
  38 C      2.645695    0.470420   20.215328    ( 0.0000,  0.0000,  0.0000)
  39 N      1.636202   -0.213448   20.068115    ( 0.0000,  0.0000,  0.0000)
  40 H      1.494179   -0.634675   19.150650    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615763    3.159424   18.608601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:00:02  -3.30   +inf  -154.394049    3      1      
iter:   2  08:02:10  -4.17  -3.70  -154.394065    3      1      
iter:   3  08:04:19  -4.73  -3.76  -154.393892    3      1      
iter:   4  08:06:25  -4.93  -3.86  -154.393609    3      1      
iter:   5  08:08:32  -5.07  -4.01  -154.393486    3      1      
iter:   6  08:10:39  -5.51  -4.10  -154.393429    2      1      
iter:   7  08:12:46  -5.77  -4.33  -154.393399    2      1      
iter:   8  08:14:53  -5.67  -4.37  -154.393399    2      1      
iter:   9  08:17:01  -6.45  -4.59  -154.393400    2      1      
iter:  10  08:19:08  -6.05  -4.61  -154.393394    2      1      
iter:  11  08:21:14  -5.96  -4.80  -154.393446    2      1      
iter:  12  08:23:21  -7.03  -4.73  -154.393411    2      1      
iter:  13  08:25:28  -6.72  -4.83  -154.393391    2      1      
iter:  14  08:27:35  -6.97  -4.93  -154.393383    2      1      
iter:  15  08:29:42  -7.63  -5.21  -154.393382    2      1      

Converged after 15 iterations.

Dipole moment: (-11.978418, -5.285612, -0.325752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.073917
Potential:     +328.551085
External:        +0.000000
XC:             -37.552376
Entropy (-ST):   -0.327986
Local:           +6.845818
--------------------------
Free energy:   -154.557375
Extrapolated:  -154.393382

Fermi level: -4.98122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72598    0.22209
  0   208     -5.29517    0.21300
  0   209     -5.27950    0.21151
  0   210     -5.26231    0.20961

  1   207     -5.32177    0.43017
  1   208     -5.09198    0.33408
  1   209     -5.02550    0.27064
  1   210     -4.72022    0.03044



Forces in eV/Ang:
  0 Cu   -0.00561    0.00713    0.05028
  1 Cu   -0.04439    0.01176   -0.15055
  2 Cu    0.00885    0.00791    0.00088
  3 Cu    0.00966   -0.00375    0.00837
  4 Cu   -0.04369    0.06038   -0.00298
  5 Cu    0.04385   -0.10059   -0.12544
  6 Cu   -0.00012   -0.00415   -0.00017
  7 Cu    0.00883   -0.00635    0.01805
  8 Cu    0.07248   -0.05664   -0.00359
  9 Cu   -0.08363    0.09662   -0.12608
 10 Cu   -0.00083   -0.00209   -0.01519
 11 Cu   -0.01131    0.00847    0.00838
 12 Cu    0.08454   -0.03261   -0.00766
 13 Cu    0.00966    0.09717    0.01535
 14 Cu   -0.00199   -0.00524   -0.00246
 15 Cu   -0.00776   -0.00953   -0.02958
 16 Cu    0.03960    0.06548    0.07160
 17 Cu    0.04509    0.00470   -0.01290
 18 Cu   -0.00070   -0.00360   -0.00236
 19 Cu    0.01190   -0.00124    0.06109
 20 Cu   -0.03477    0.01855    0.04056
 21 Cu    0.12188    0.07824   -0.08025
 22 Cu    0.00713    0.00040   -0.00081
 23 Cu    0.00169    0.00192    0.00701
 24 Cu   -0.07812    0.00995    0.00205
 25 Cu    0.06783   -0.00127    0.00373
 26 Cu   -0.00489   -0.00983    0.00514
 27 Cu    0.00326    0.00416    0.00565
 28 Cu    0.00439   -0.00373    0.11376
 29 Cu   -0.00986    0.00277    0.01391
 30 Cu   -0.00032   -0.00416   -0.00480
 31 Cu   -0.02610    0.01943    0.00246
 32 Cu   -0.03706   -0.07080    0.07701
 33 Cu    0.00299    0.11282   -0.14035
 34 Cu   -0.00713    0.00134   -0.00715
 35 Cu    0.01188    0.00130   -0.01550
 36 N     0.02146    0.01022   -0.04623
 37 O    -0.03357   -0.26075    0.05968
 38 C    -0.01308    0.37935    0.11884
 39 N    -0.19483    0.00257   -0.04643
 40 H    -0.17663   -0.12766    0.01190
 41 H     0.01757   -0.00453    0.02693

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577865    3.156127   17.587273    ( 0.0000,  0.0000,  0.0000)
  37 O      3.529664    1.206697   20.484672    ( 0.0000,  0.0000,  0.0000)
  38 C      2.648274    0.467338   20.217449    ( 0.0000,  0.0000,  0.0000)
  39 N      1.639216   -0.215518   20.065705    ( 0.0000,  0.0000,  0.0000)
  40 H      1.495774   -0.648015   19.153609    ( 0.0000,  0.0000,  0.0000)
  41 H      2.617050    3.159870   18.608684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:15  -3.29   +inf  -154.393603    3      1      
iter:   2  08:47:23  -4.17  -3.88  -154.393782    2      1      
iter:   3  08:49:31  -4.74  -3.89  -154.393872    2      1      
iter:   4  08:51:38  -4.74  -3.86  -154.393463    3      1      
iter:   5  08:53:45  -5.38  -3.94  -154.393377    2      1      
iter:   6  08:55:53  -5.52  -4.07  -154.393311    2      1      
iter:   7  08:58:00  -5.57  -4.24  -154.393284    3      1      
iter:   8  09:00:08  -5.90  -4.28  -154.393284    2      1      
iter:   9  09:02:16  -6.36  -4.33  -154.393270    2      1      
iter:  10  09:04:24  -6.42  -4.43  -154.393259    3      1      
iter:  11  09:06:31  -6.23  -4.60  -154.393288    2      1      
iter:  12  09:08:39  -6.25  -4.76  -154.393309    2      1      
iter:  13  09:10:47  -7.20  -4.67  -154.393299    2      1      
iter:  14  09:12:53  -6.26  -4.71  -154.393249    2      1      
iter:  15  09:15:00  -7.15  -4.99  -154.393248    2      1      
iter:  16  09:17:07  -7.74  -5.13  -154.393251    2      1      

Converged after 16 iterations.

Dipole moment: (-11.972363, -5.305023, -0.325762) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.062867
Potential:     +328.543900
External:        +0.000000
XC:             -37.555679
Entropy (-ST):   -0.327991
Local:           +6.845391
--------------------------
Free energy:   -154.557247
Extrapolated:  -154.393251

Fermi level: -4.98127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72594    0.22209
  0   208     -5.29508    0.21299
  0   209     -5.27955    0.21151
  0   210     -5.26236    0.20961

  1   207     -5.32192    0.43018
  1   208     -5.09201    0.33407
  1   209     -5.02553    0.27062
  1   210     -4.72018    0.03042



Forces in eV/Ang:
  0 Cu   -0.00550    0.00707    0.05037
  1 Cu   -0.04421    0.01150   -0.15056
  2 Cu    0.00910    0.00758    0.00089
  3 Cu    0.00995   -0.00301    0.00844
  4 Cu   -0.04369    0.05999   -0.00269
  5 Cu    0.04400   -0.10083   -0.12553
  6 Cu   -0.00012   -0.00415   -0.00054
  7 Cu    0.00845   -0.00673    0.01790
  8 Cu    0.07230   -0.05629   -0.00338
  9 Cu   -0.08369    0.09720   -0.12605
 10 Cu   -0.00066   -0.00163   -0.01538
 11 Cu   -0.01135    0.00800    0.00685
 12 Cu    0.08448   -0.03259   -0.00734
 13 Cu    0.00960    0.09694    0.01551
 14 Cu   -0.00161   -0.00572   -0.00211
 15 Cu   -0.00743   -0.00849   -0.02955
 16 Cu    0.03971    0.06518    0.07180
 17 Cu    0.04515    0.00438   -0.01290
 18 Cu   -0.00067   -0.00363   -0.00286
 19 Cu    0.01280   -0.00199    0.06223
 20 Cu   -0.03470    0.01887    0.04078
 21 Cu    0.12185    0.07877   -0.08035
 22 Cu    0.00710    0.00101   -0.00096
 23 Cu    0.00122    0.00227    0.00618
 24 Cu   -0.07812    0.00995    0.00233
 25 Cu    0.06782   -0.00165    0.00377
 26 Cu   -0.00520   -0.01020    0.00489
 27 Cu    0.00246    0.00523    0.00525
 28 Cu    0.00436   -0.00399    0.11409
 29 Cu   -0.01000    0.00253    0.01402
 30 Cu   -0.00036   -0.00455   -0.00518
 31 Cu   -0.02623    0.01846    0.00191
 32 Cu   -0.03704   -0.07059    0.07717
 33 Cu    0.00284    0.11329   -0.14043
 34 Cu   -0.00748    0.00180   -0.00733
 35 Cu    0.01226    0.00238   -0.01709
 36 N     0.02167    0.00474   -0.03747
 37 O     0.00774   -0.25948    0.00962
 38 C    -0.06740    0.40320    0.09892
 39 N    -0.20061    0.02922   -0.06715
 40 H    -0.15930   -0.12532    0.02230
 41 H     0.01408   -0.00584    0.02090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    Cu    CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577936    3.156126   17.587297    ( 0.0000,  0.0000,  0.0000)
  37 O      3.526140    1.208042   20.493202    ( 0.0000,  0.0000,  0.0000)
  38 C      2.650014    0.465170   20.219280    ( 0.0000,  0.0000,  0.0000)
  39 N      1.641647   -0.217041   20.062698    ( 0.0000,  0.0000,  0.0000)
  40 H      1.497089   -0.661457   19.156510    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618329    3.160331   18.608725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:28:26  -3.36   +inf  -154.393661    3      1      
iter:   2  09:30:35  -4.25  -3.83  -154.393752    2      1      
iter:   3  09:32:45  -4.85  -3.89  -154.393733    2      1      
iter:   4  09:34:54  -4.89  -3.92  -154.393372    3      1      
iter:   5  09:37:04  -5.17  -4.00  -154.393344    3      1      
iter:   6  09:39:13  -5.51  -3.99  -154.393285    3      1      
iter:   7  09:41:23  -5.51  -4.28  -154.393276    3      1      
iter:   8  09:43:32  -5.98  -4.35  -154.393249    3      1      
iter:   9  09:45:42  -6.49  -4.52  -154.393251    2      1      
iter:  10  09:47:52  -7.09  -4.59  -154.393246    2      1      
iter:  11  09:50:01  -5.87  -4.68  -154.393290    2      1      
iter:  12  09:52:11  -6.98  -4.72  -154.393277    2      1      
iter:  13  09:54:20  -7.14  -4.80  -154.393258    2      1      
iter:  14  09:56:29  -6.64  -4.86  -154.393243    2      1      
iter:  15  09:58:38  -7.69  -5.05  -154.393244    2      1      

Converged after 15 iterations.

Dipole moment: (-11.965866, -5.325376, -0.326050) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.064194
Potential:     +328.549150
External:        +0.000000
XC:             -37.558946
Entropy (-ST):   -0.327983
Local:           +6.844737
--------------------------
Free energy:   -154.557235
Extrapolated:  -154.393244

Fermi level: -4.98187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72640    0.22209
  0   208     -5.29565    0.21298
  0   209     -5.28021    0.21152
  0   210     -5.26306    0.20963

  1   207     -5.32259    0.43019
  1   208     -5.09264    0.33409
  1   209     -5.02609    0.27057
  1   210     -4.72074    0.03041



Forces in eV/Ang:
  0 Cu   -0.00547    0.00708    0.04878
  1 Cu   -0.04411    0.01145   -0.15111
  2 Cu    0.00916    0.00750    0.00126
  3 Cu    0.00989   -0.00289    0.00996
  4 Cu   -0.04382    0.05981   -0.00418
  5 Cu    0.04402   -0.10093   -0.12612
  6 Cu   -0.00011   -0.00439   -0.00048
  7 Cu    0.00820   -0.00667    0.01967
  8 Cu    0.07230   -0.05618   -0.00500
  9 Cu   -0.08365    0.09752   -0.12658
 10 Cu   -0.00055   -0.00118   -0.01522
 11 Cu   -0.01132    0.00749    0.00825
 12 Cu    0.08453   -0.03250   -0.00887
 13 Cu    0.00949    0.09696    0.01514
 14 Cu   -0.00160   -0.00574   -0.00131
 15 Cu   -0.00717   -0.00831   -0.02711
 16 Cu    0.03973    0.06505    0.07031
 17 Cu    0.04519    0.00414   -0.01339
 18 Cu   -0.00051   -0.00389   -0.00266
 19 Cu    0.01332   -0.00165    0.06431
 20 Cu   -0.03461    0.01905    0.03921
 21 Cu    0.12191    0.07901   -0.08095
 22 Cu    0.00722    0.00148   -0.00079
 23 Cu    0.00076    0.00241    0.00807
 24 Cu   -0.07819    0.01002    0.00080
 25 Cu    0.06776   -0.00179    0.00319
 26 Cu   -0.00541   -0.01034    0.00491
 27 Cu    0.00249    0.00545    0.00673
 28 Cu    0.00435   -0.00420    0.11269
 29 Cu   -0.01022    0.00237    0.01365
 30 Cu   -0.00059   -0.00507   -0.00488
 31 Cu   -0.02608    0.01826    0.00280
 32 Cu   -0.03702   -0.07049    0.07559
 33 Cu    0.00290    0.11345   -0.14105
 34 Cu   -0.00753    0.00206   -0.00724
 35 Cu    0.01280    0.00251   -0.01585
 36 N     0.02391    0.00470   -0.03538
 37 O     0.02519   -0.24597   -0.00578
 38 C    -0.11900    0.38937    0.08073
 39 N    -0.20572    0.03136   -0.07489
 40 H    -0.13790   -0.11728    0.04169
 41 H     0.01111   -0.00674    0.01857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578026    3.156122   17.587325    ( 0.0000,  0.0000,  0.0000)
  37 O      3.522460    1.209378   20.501765    ( 0.0000,  0.0000,  0.0000)
  38 C      2.651430    0.462920   20.221013    ( 0.0000,  0.0000,  0.0000)
  39 N      1.643828   -0.218646   20.059503    ( 0.0000,  0.0000,  0.0000)
  40 H      1.498525   -0.674941   19.159521    ( 0.0000,  0.0000,  0.0000)
  41 H      2.619601    3.160807   18.608764    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:23:10  -3.35   +inf  -154.393450    3      1      
iter:   2  10:25:20  -4.26  -3.89  -154.393563    2      1      
iter:   3  10:27:28  -4.86  -3.94  -154.393569    2      1      
iter:   4  10:29:36  -5.25  -3.95  -154.393411    3      1      
iter:   5  10:31:44  -4.86  -3.96  -154.393300    3      1      
iter:   6  10:33:50  -5.73  -4.09  -154.393146    2      1      
iter:   7  10:35:57  -5.35  -4.26  -154.393063    3      1      
iter:   8  10:38:04  -5.91  -4.33  -154.393066    2      1      
iter:   9  10:40:12  -6.33  -4.38  -154.393069    3      1      
iter:  10  10:42:19  -6.80  -4.65  -154.393077    2      1      
iter:  11  10:44:26  -6.04  -4.62  -154.393107    3      1      
iter:  12  10:46:33  -6.39  -4.65  -154.393143    2      1      
iter:  13  10:48:41  -7.06  -4.72  -154.393110    2      1      
iter:  14  10:50:48  -7.00  -4.90  -154.393088    2      1      
iter:  15  10:52:56  -6.82  -4.97  -154.393071    2      1      
iter:  16  10:55:03  -7.55  -5.25  -154.393069    2      1      

Converged after 16 iterations.

Dipole moment: (-11.960172, -5.345510, -0.325994) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.156309
Potential:     +328.635999
External:        +0.000000
XC:             -37.551777
Entropy (-ST):   -0.327985
Local:           +6.843011
--------------------------
Free energy:   -154.557062
Extrapolated:  -154.393069

Fermi level: -4.98155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72605    0.22209
  0   208     -5.29518    0.21297
  0   209     -5.27979    0.21150
  0   210     -5.26267    0.20962

  1   207     -5.32234    0.43020
  1   208     -5.09231    0.33408
  1   209     -5.02588    0.27069
  1   210     -4.72036    0.03039



Forces in eV/Ang:
  0 Cu   -0.00560    0.00699    0.05013
  1 Cu   -0.04436    0.01148   -0.15081
  2 Cu    0.00921    0.00755    0.00163
  3 Cu    0.00956   -0.00301    0.00849
  4 Cu   -0.04374    0.06009   -0.00312
  5 Cu    0.04399   -0.10075   -0.12565
  6 Cu    0.00012   -0.00420   -0.00080
  7 Cu    0.00872   -0.00688    0.01816
  8 Cu    0.07238   -0.05633   -0.00373
  9 Cu   -0.08366    0.09712   -0.12602
 10 Cu   -0.00069   -0.00141   -0.01507
 11 Cu   -0.01167    0.00744    0.00612
 12 Cu    0.08448   -0.03268   -0.00768
 13 Cu    0.00959    0.09692    0.01549
 14 Cu   -0.00211   -0.00571   -0.00156
 15 Cu   -0.00736   -0.00872   -0.02782
 16 Cu    0.03959    0.06533    0.07144
 17 Cu    0.04500    0.00450   -0.01298
 18 Cu   -0.00074   -0.00343   -0.00269
 19 Cu    0.01304   -0.00113    0.06375
 20 Cu   -0.03465    0.01883    0.04049
 21 Cu    0.12190    0.07861   -0.08020
 22 Cu    0.00729    0.00083   -0.00081
 23 Cu    0.00115    0.00226    0.00662
 24 Cu   -0.07802    0.00988    0.00201
 25 Cu    0.06791   -0.00164    0.00374
 26 Cu   -0.00499   -0.01030    0.00501
 27 Cu    0.00312    0.00486    0.00534
 28 Cu    0.00441   -0.00389    0.11374
 29 Cu   -0.01001    0.00260    0.01407
 30 Cu   -0.00074   -0.00439   -0.00526
 31 Cu   -0.02534    0.01803    0.00081
 32 Cu   -0.03703   -0.07053    0.07696
 33 Cu    0.00297    0.11328   -0.14034
 34 Cu   -0.00735    0.00165   -0.00720
 35 Cu    0.01259    0.00261   -0.01739
 36 N     0.02199    0.00769   -0.03296
 37 O    -0.01347   -0.22618    0.02655
 38 C    -0.14632    0.39089    0.07103
 39 N    -0.23287    0.05151   -0.08208
 40 H    -0.12958   -0.08745    0.04587
 41 H     0.00743   -0.00797    0.01614

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578078    3.156168   17.587342    ( 0.0000,  0.0000,  0.0000)
  37 O      3.517656    1.210470   20.511382    ( 0.0000,  0.0000,  0.0000)
  38 C      2.651816    0.461281   20.222257    ( 0.0000,  0.0000,  0.0000)
  39 N      1.645168   -0.219832   20.055468    ( 0.0000,  0.0000,  0.0000)
  40 H      1.499993   -0.688083   19.162420    ( 0.0000,  0.0000,  0.0000)
  41 H      2.620814    3.161330   18.608813    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:06:19  -3.29   +inf  -154.394166    3      1      
iter:   2  11:08:26  -4.20  -3.79  -154.394252    2      1      
iter:   3  11:10:33  -4.81  -3.85  -154.394217    3      1      
iter:   4  11:12:40  -4.87  -3.90  -154.393991    3      1      
iter:   5  11:14:47  -5.23  -3.93  -154.393990    3      1      
iter:   6  11:16:55  -5.52  -3.90  -154.393827    3      1      
iter:   7  11:19:03  -5.55  -4.27  -154.393812    3      1      
iter:   8  11:21:10  -5.85  -4.34  -154.393773    3      1      
iter:   9  11:23:17  -6.42  -4.58  -154.393775    2      1      
iter:  10  11:25:25  -6.90  -4.61  -154.393781    2      1      
iter:  11  11:27:32  -6.64  -4.67  -154.393804    2      1      
iter:  12  11:29:39  -6.67  -4.64  -154.393824    2      1      
iter:  13  11:31:47  -7.37  -4.66  -154.393819    2      1      
iter:  14  11:33:54  -6.91  -4.75  -154.393789    2      1      
iter:  15  11:36:00  -7.64  -5.04  -154.393787    2      1      

Converged after 15 iterations.

Dipole moment: (-11.955051, -5.364642, -0.325888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.046739
Potential:     +328.547843
External:        +0.000000
XC:             -37.571063
Entropy (-ST):   -0.327977
Local:           +6.840160
--------------------------
Free energy:   -154.557775
Extrapolated:  -154.393787

Fermi level: -4.98135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72572    0.22209
  0   208     -5.29498    0.21297
  0   209     -5.27969    0.21152
  0   210     -5.26264    0.20964

  1   207     -5.32219    0.43021
  1   208     -5.09217    0.33413
  1   209     -5.02561    0.27061
  1   210     -4.72012    0.03038



Forces in eV/Ang:
  0 Cu   -0.00554    0.00684    0.04976
  1 Cu   -0.04432    0.01149   -0.15085
  2 Cu    0.00939    0.00766    0.00125
  3 Cu    0.00941   -0.00322    0.00974
  4 Cu   -0.04373    0.06035   -0.00349
  5 Cu    0.04410   -0.10065   -0.12554
  6 Cu    0.00034   -0.00437   -0.00137
  7 Cu    0.00914   -0.00664    0.01897
  8 Cu    0.07239   -0.05637   -0.00412
  9 Cu   -0.08375    0.09702   -0.12607
 10 Cu   -0.00098   -0.00133   -0.01538
 11 Cu   -0.01227    0.00705    0.00537
 12 Cu    0.08446   -0.03285   -0.00817
 13 Cu    0.00953    0.09696    0.01555
 14 Cu   -0.00216   -0.00523   -0.00139
 15 Cu   -0.00761   -0.00833   -0.02719
 16 Cu    0.03959    0.06546    0.07098
 17 Cu    0.04502    0.00459   -0.01289
 18 Cu   -0.00025   -0.00351   -0.00249
 19 Cu    0.01412   -0.00013    0.06593
 20 Cu   -0.03472    0.01875    0.04019
 21 Cu    0.12193    0.07847   -0.08001
 22 Cu    0.00755    0.00074   -0.00131
 23 Cu    0.00158    0.00194    0.00664
 24 Cu   -0.07808    0.00977    0.00165
 25 Cu    0.06792   -0.00166    0.00368
 26 Cu   -0.00505   -0.01028    0.00423
 27 Cu    0.00335    0.00436    0.00582
 28 Cu    0.00448   -0.00373    0.11329
 29 Cu   -0.01007    0.00275    0.01414
 30 Cu   -0.00132   -0.00450   -0.00522
 31 Cu   -0.02629    0.01891    0.00127
 32 Cu   -0.03701   -0.07055    0.07658
 33 Cu    0.00290    0.11314   -0.14025
 34 Cu   -0.00755    0.00138   -0.00764
 35 Cu    0.01283    0.00229   -0.01725
 36 N     0.02182    0.00649   -0.03025
 37 O    -0.03930   -0.20032    0.05986
 38 C    -0.18370    0.37875    0.07516
 39 N    -0.26795    0.06578   -0.06687
 40 H    -0.12178   -0.06689    0.03006
 41 H     0.00380   -0.00925    0.01280

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578173    3.156240   17.587391    ( 0.0000,  0.0000,  0.0000)
  37 O      3.512513    1.211887   20.522211    ( 0.0000,  0.0000,  0.0000)
  38 C      2.652319    0.459624   20.223436    ( 0.0000,  0.0000,  0.0000)
  39 N      1.646595   -0.220893   20.050877    ( 0.0000,  0.0000,  0.0000)
  40 H      1.501203   -0.702080   19.165396    ( 0.0000,  0.0000,  0.0000)
  41 H      2.622107    3.161876   18.608829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:27  -3.20   +inf  -154.394324    3      1      
iter:   2  11:53:35  -4.12  -3.86  -154.394523    2      1      
iter:   3  11:55:44  -4.73  -3.88  -154.394550    2      1      
iter:   4  11:57:51  -5.24  -3.89  -154.394558    2      1      
iter:   5  11:59:58  -5.68  -3.86  -154.394520    2      1      
iter:   6  12:02:05  -4.73  -3.86  -154.394088    3      1      
iter:   7  12:04:12  -5.42  -4.19  -154.394118    2      1      
iter:   8  12:06:20  -5.68  -4.18  -154.394098    3      1      
iter:   9  12:08:27  -5.89  -4.28  -154.394049    3      1      
iter:  10  12:10:34  -5.58  -4.40  -154.394064    3      1      
iter:  11  12:12:41  -6.06  -4.45  -154.394081    2      1      
iter:  12  12:14:48  -5.74  -4.41  -154.394085    3      1      
iter:  13  12:16:55  -6.47  -4.77  -154.394102    2      1      
iter:  14  12:19:02  -7.07  -4.85  -154.394098    2      1      
iter:  15  12:21:09  -6.83  -4.87  -154.394084    2      1      
iter:  16  12:23:15  -7.63  -4.79  -154.394078    2      1      

Converged after 16 iterations.

Dipole moment: (-11.949322, -5.386124, -0.326013) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.044397
Potential:     +328.552313
External:        +0.000000
XC:             -37.574043
Entropy (-ST):   -0.327949
Local:           +6.836024
--------------------------
Free energy:   -154.558052
Extrapolated:  -154.394078

Fermi level: -4.98112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72537    0.22209
  0   208     -5.29470    0.21297
  0   209     -5.27952    0.21152
  0   210     -5.26251    0.20965

  1   207     -5.32207    0.43022
  1   208     -5.09196    0.33414
  1   209     -5.02537    0.27060
  1   210     -4.71973    0.03033



Forces in eV/Ang:
  0 Cu   -0.00556    0.00670    0.05130
  1 Cu   -0.04430    0.01124   -0.15022
  2 Cu    0.00948    0.00773    0.00116
  3 Cu    0.00769   -0.00146    0.00496
  4 Cu   -0.04367    0.06043   -0.00204
  5 Cu    0.04412   -0.10041   -0.12465
  6 Cu    0.00058   -0.00473   -0.00249
  7 Cu    0.00944   -0.00880    0.01434
  8 Cu    0.07241   -0.05626   -0.00257
  9 Cu   -0.08386    0.09699   -0.12500
 10 Cu   -0.00107   -0.00093   -0.01644
 11 Cu   -0.01327    0.00586   -0.00206
 12 Cu    0.08442   -0.03304   -0.00673
 13 Cu    0.00941    0.09679    0.01631
 14 Cu   -0.00221   -0.00508   -0.00101
 15 Cu   -0.00661   -0.00565   -0.03053
 16 Cu    0.03946    0.06549    0.07236
 17 Cu    0.04494    0.00479   -0.01243
 18 Cu    0.00007   -0.00349   -0.00275
 19 Cu    0.01655    0.00125    0.06468
 20 Cu   -0.03472    0.01879    0.04173
 21 Cu    0.12194    0.07834   -0.07911
 22 Cu    0.00793    0.00102   -0.00180
 23 Cu    0.00371    0.00170    0.00112
 24 Cu   -0.07802    0.00961    0.00310
 25 Cu    0.06805   -0.00185    0.00440
 26 Cu   -0.00509   -0.01057    0.00406
 27 Cu    0.00391    0.00496    0.00175
 28 Cu    0.00456   -0.00370    0.11462
 29 Cu   -0.01008    0.00307    0.01512
 30 Cu   -0.00197   -0.00468   -0.00594
 31 Cu   -0.02808    0.01811   -0.00212
 32 Cu   -0.03703   -0.07035    0.07796
 33 Cu    0.00299    0.11314   -0.13935
 34 Cu   -0.00788    0.00130   -0.00802
 35 Cu    0.01166    0.00120   -0.02085
 36 N     0.02271    0.00588   -0.03188
 37 O    -0.00726   -0.20959    0.01806
 38 C    -0.20823    0.37417    0.08312
 39 N    -0.26840    0.03857   -0.06748
 40 H    -0.11005   -0.04565    0.02234
 41 H     0.00026   -0.01033    0.01165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578376    3.156335   17.587335    ( 0.0000,  0.0000,  0.0000)
  37 O      3.507708    1.212268   20.533986    ( 0.0000,  0.0000,  0.0000)
  38 C      2.651563    0.459575   20.224500    ( 0.0000,  0.0000,  0.0000)
  39 N      1.647811   -0.222151   20.044593    ( 0.0000,  0.0000,  0.0000)
  40 H      1.502377   -0.717963   19.168468    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623477    3.162512   18.608889    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:37  -3.12   +inf  -154.394875    3      1      
iter:   2  12:42:45  -4.05  -3.68  -154.394927    3      1      
iter:   3  12:44:53  -4.66  -3.72  -154.394804    3      1      
iter:   4  12:47:01  -4.44  -3.76  -154.394619    3      1      
iter:   5  12:49:09  -5.01  -3.87  -154.394735    3      1      
iter:   6  12:51:16  -5.02  -3.84  -154.394121    3      1      
iter:   7  12:53:23  -5.30  -4.14  -154.394109    3      1      
iter:   8  12:55:30  -6.01  -4.23  -154.394043    2      1      
iter:   9  12:57:37  -6.10  -4.36  -154.394030    2      1      
iter:  10  12:59:44  -6.08  -4.46  -154.394069    2      1      
iter:  11  13:01:51  -6.44  -4.50  -154.394095    2      1      
iter:  12  13:03:59  -6.42  -4.55  -154.394124    2      1      
iter:  13  13:06:05  -6.65  -4.69  -154.394078    2      1      
iter:  14  13:08:12  -6.76  -4.72  -154.394064    2      1      
iter:  15  13:10:10  -7.12  -4.66  -154.394074    2      1      
iter:  16  13:12:08  -7.50  -4.87  -154.394077    2      1      

Converged after 16 iterations.

Dipole moment: (-11.954961, -5.389537, -0.325372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.216472
Potential:     +328.710976
External:        +0.000000
XC:             -37.558442
Entropy (-ST):   -0.327980
Local:           +6.833851
--------------------------
Free energy:   -154.558067
Extrapolated:  -154.394077

Fermi level: -4.98120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72533    0.22209
  0   208     -5.29454    0.21294
  0   209     -5.27939    0.21150
  0   210     -5.26236    0.20962

  1   207     -5.32227    0.43024
  1   208     -5.09197    0.33409
  1   209     -5.02558    0.27075
  1   210     -4.71981    0.03033



Forces in eV/Ang:
  0 Cu   -0.00558    0.00685    0.04923
  1 Cu   -0.04437    0.01126   -0.15118
  2 Cu    0.00939    0.00778    0.00188
  3 Cu    0.00886   -0.00281    0.00927
  4 Cu   -0.04381    0.06030   -0.00395
  5 Cu    0.04388   -0.10066   -0.12564
  6 Cu    0.00040   -0.00442   -0.00154
  7 Cu    0.00885   -0.00648    0.01861
  8 Cu    0.07242   -0.05639   -0.00451
  9 Cu   -0.08387    0.09706   -0.12593
 10 Cu   -0.00060   -0.00126   -0.01506
 11 Cu   -0.01211    0.00586    0.00263
 12 Cu    0.08447   -0.03291   -0.00865
 13 Cu    0.00952    0.09683    0.01553
 14 Cu   -0.00219   -0.00578   -0.00097
 15 Cu   -0.00722   -0.00862   -0.02700
 16 Cu    0.03952    0.06547    0.07052
 17 Cu    0.04503    0.00447   -0.01300
 18 Cu   -0.00068   -0.00339   -0.00295
 19 Cu    0.01473    0.00073    0.06736
 20 Cu   -0.03474    0.01874    0.03981
 21 Cu    0.12175    0.07864   -0.08006
 22 Cu    0.00729    0.00078   -0.00102
 23 Cu    0.00061    0.00206    0.00562
 24 Cu   -0.07804    0.00988    0.00114
 25 Cu    0.06798   -0.00162    0.00376
 26 Cu   -0.00495   -0.01019    0.00428
 27 Cu    0.00350    0.00478    0.00507
 28 Cu    0.00464   -0.00376    0.11288
 29 Cu   -0.00993    0.00282    0.01426
 30 Cu   -0.00101   -0.00458   -0.00568
 31 Cu   -0.02436    0.01801   -0.00078
 32 Cu   -0.03699   -0.07050    0.07620
 33 Cu    0.00316    0.11333   -0.14036
 34 Cu   -0.00769    0.00157   -0.00739
 35 Cu    0.01347    0.00491   -0.01978
 36 N     0.01834    0.00178   -0.01988
 37 O     0.02726   -0.22386   -0.04698
 38 C    -0.25247    0.31554    0.07911
 39 N    -0.27196    0.10679   -0.01252
 40 H    -0.09449   -0.02346   -0.00376
 41 H    -0.00530   -0.01161    0.00515

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578526    3.156385   17.587357    ( 0.0000,  0.0000,  0.0000)
  37 O      3.502712    1.212301   20.545185    ( 0.0000,  0.0000,  0.0000)
  38 C      2.650524    0.459148   20.225438    ( 0.0000,  0.0000,  0.0000)
  39 N      1.648797   -0.223023   20.038283    ( 0.0000,  0.0000,  0.0000)
  40 H      1.503860   -0.733870   19.171378    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624817    3.163189   18.608901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:25:36  -3.15   +inf  -154.394177    3      1      
iter:   2  13:27:44  -4.07  -3.71  -154.394263    2      1      
iter:   3  13:29:51  -4.68  -3.83  -154.394226    2      1      
iter:   4  13:31:58  -4.61  -3.89  -154.394055    3      1      
iter:   5  13:34:06  -4.98  -3.95  -154.394199    3      1      
iter:   6  13:36:14  -5.12  -3.91  -154.393738    3      1      
iter:   7  13:38:21  -5.37  -4.29  -154.393727    3      1      
iter:   8  13:40:29  -6.01  -4.36  -154.393713    2      1      
iter:   9  13:42:37  -6.36  -4.52  -154.393723    2      1      
iter:  10  13:44:45  -6.24  -4.56  -154.393741    2      1      
iter:  11  13:46:53  -6.30  -4.62  -154.393776    2      1      
iter:  12  13:49:01  -6.54  -4.64  -154.393775    2      1      
iter:  13  13:51:09  -7.05  -4.74  -154.393769    2      1      
iter:  14  13:53:17  -6.55  -4.72  -154.393715    2      1      
iter:  15  13:55:24  -7.50  -4.86  -154.393717    2      1      

Converged after 15 iterations.

Dipole moment: (-11.956005, -5.401103, -0.325204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.235911
Potential:     +328.735981
External:        +0.000000
XC:             -37.560843
Entropy (-ST):   -0.328009
Local:           +6.831061
--------------------------
Free energy:   -154.557722
Extrapolated:  -154.393717

Fermi level: -4.98108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72509    0.22209
  0   208     -5.29432    0.21294
  0   209     -5.27923    0.21150
  0   210     -5.26221    0.20962

  1   207     -5.32223    0.43025
  1   208     -5.09184    0.33408
  1   209     -5.02552    0.27080
  1   210     -4.71969    0.03033



Forces in eV/Ang:
  0 Cu   -0.00564    0.00693    0.04880
  1 Cu   -0.04440    0.01133   -0.15163
  2 Cu    0.00935    0.00761    0.00266
  3 Cu    0.00922   -0.00285    0.01033
  4 Cu   -0.04389    0.06027   -0.00435
  5 Cu    0.04389   -0.10082   -0.12606
  6 Cu    0.00032   -0.00427   -0.00110
  7 Cu    0.00892   -0.00589    0.01992
  8 Cu    0.07235   -0.05654   -0.00487
  9 Cu   -0.08394    0.09708   -0.12623
 10 Cu   -0.00048   -0.00125   -0.01423
 11 Cu   -0.01141    0.00561    0.00386
 12 Cu    0.08451   -0.03276   -0.00906
 13 Cu    0.00948    0.09698    0.01515
 14 Cu   -0.00230   -0.00618   -0.00038
 15 Cu   -0.00712   -0.00943   -0.02538
 16 Cu    0.03962    0.06553    0.07015
 17 Cu    0.04507    0.00430   -0.01334
 18 Cu   -0.00101   -0.00332   -0.00266
 19 Cu    0.01459    0.00108    0.06882
 20 Cu   -0.03463    0.01863    0.03945
 21 Cu    0.12173    0.07865   -0.08036
 22 Cu    0.00697    0.00072   -0.00044
 23 Cu   -0.00063    0.00229    0.00737
 24 Cu   -0.07804    0.01001    0.00076
 25 Cu    0.06799   -0.00148    0.00347
 26 Cu   -0.00476   -0.01013    0.00455
 27 Cu    0.00325    0.00476    0.00607
 28 Cu    0.00462   -0.00374    0.11257
 29 Cu   -0.00996    0.00272    0.01396
 30 Cu   -0.00061   -0.00448   -0.00544
 31 Cu   -0.02325    0.01776   -0.00077
 32 Cu   -0.03700   -0.07066    0.07596
 33 Cu    0.00323    0.11336   -0.14060
 34 Cu   -0.00748    0.00184   -0.00700
 35 Cu    0.01388    0.00582   -0.01946
 36 N     0.01763    0.00125   -0.01765
 37 O    -0.01911   -0.20357   -0.01215
 38 C    -0.26742    0.28211    0.08624
 39 N    -0.27607    0.11252    0.00515
 40 H    -0.06966   -0.02129   -0.01423
 41 H    -0.01009   -0.01260    0.00360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                  N  CH                    
                      N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578676    3.156438   17.587365    ( 0.0000,  0.0000,  0.0000)
  37 O      3.496330    1.212352   20.557292    ( 0.0000,  0.0000,  0.0000)
  38 C      2.648670    0.458530   20.226475    ( 0.0000,  0.0000,  0.0000)
  39 N      1.649039   -0.223763   20.031739    ( 0.0000,  0.0000,  0.0000)
  40 H      1.505952   -0.749870   19.174047    ( 0.0000,  0.0000,  0.0000)
  41 H      2.626080    3.163923   18.608911    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:42  -3.09   +inf  -154.394621    3      1      
iter:   2  14:14:50  -4.01  -3.84  -154.394879    2      1      
iter:   3  14:16:58  -4.62  -3.89  -154.394957    2      1      
iter:   4  14:19:05  -4.96  -3.88  -154.394675    3      1      
iter:   5  14:21:12  -4.82  -3.95  -154.394522    3      1      
iter:   6  14:23:20  -5.32  -4.10  -154.394525    3      1      
iter:   7  14:25:27  -5.23  -4.09  -154.394391    2      1      
iter:   8  14:27:34  -5.39  -4.18  -154.394459    3      1      
iter:   9  14:29:42  -6.08  -4.23  -154.394415    3      1      
iter:  10  14:31:49  -6.70  -4.42  -154.394420    2      1      
iter:  11  14:33:56  -5.67  -4.42  -154.394361    2      1      
iter:  12  14:36:03  -5.64  -4.58  -154.394438    2      1      
iter:  13  14:38:10  -6.66  -4.49  -154.394411    2      1      
iter:  14  14:40:17  -7.29  -4.55  -154.394415    2      1      
iter:  15  14:42:24  -6.23  -4.55  -154.394363    2      1      
iter:  16  14:44:33  -6.44  -4.71  -154.394360    2      1      
iter:  17  14:46:40  -7.11  -4.81  -154.394357    2      1      
iter:  18  14:48:46  -7.33  -4.95  -154.394356    1      1      
iter:  19  14:50:44  -7.16  -5.08  -154.394360    2      1      
iter:  20  14:52:42  -7.51  -5.19  -154.394361    2      1      

Converged after 20 iterations.

Dipole moment: (-11.956074, -5.415082, -0.325215) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.286284
Potential:     +328.790233
External:        +0.000000
XC:             -37.560101
Entropy (-ST):   -0.327995
Local:           +6.825789
--------------------------
Free energy:   -154.558359
Extrapolated:  -154.394361

Fermi level: -4.98079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72467    0.22209
  0   208     -5.29392    0.21293
  0   209     -5.27894    0.21150
  0   210     -5.26202    0.20963

  1   207     -5.32207    0.43027
  1   208     -5.09154    0.33407
  1   209     -5.02523    0.27081
  1   210     -4.71930    0.03031



Forces in eV/Ang:
  0 Cu   -0.00564    0.00689    0.05068
  1 Cu   -0.04431    0.01188   -0.15172
  2 Cu    0.00989    0.00770    0.00234
  3 Cu    0.00956   -0.00205    0.00902
  4 Cu   -0.04397    0.06030   -0.00238
  5 Cu    0.04437   -0.10109   -0.12618
  6 Cu    0.00042   -0.00453   -0.00151
  7 Cu    0.00927   -0.00561    0.01844
  8 Cu    0.07232   -0.05661   -0.00311
  9 Cu   -0.08375    0.09722   -0.12669
 10 Cu   -0.00087   -0.00096   -0.01438
 11 Cu   -0.01225    0.00442    0.00104
 12 Cu    0.08464   -0.03274   -0.00721
 13 Cu    0.00950    0.09731    0.01517
 14 Cu   -0.00252   -0.00538   -0.00047
 15 Cu   -0.00735   -0.00806   -0.02626
 16 Cu    0.03972    0.06566    0.07194
 17 Cu    0.04492    0.00413   -0.01323
 18 Cu   -0.00037   -0.00386   -0.00299
 19 Cu    0.01632    0.00195    0.06919
 20 Cu   -0.03453    0.01867    0.04132
 21 Cu    0.12196    0.07856   -0.08036
 22 Cu    0.00716    0.00077   -0.00111
 23 Cu    0.00001    0.00131    0.00566
 24 Cu   -0.07814    0.00998    0.00272
 25 Cu    0.06786   -0.00147    0.00340
 26 Cu   -0.00512   -0.00980    0.00376
 27 Cu    0.00292    0.00523    0.00441
 28 Cu    0.00461   -0.00374    0.11445
 29 Cu   -0.01029    0.00229    0.01388
 30 Cu   -0.00128   -0.00486   -0.00557
 31 Cu   -0.02407    0.01771   -0.00256
 32 Cu   -0.03706   -0.07075    0.07784
 33 Cu    0.00280    0.11330   -0.14072
 34 Cu   -0.00729    0.00150   -0.00751
 35 Cu    0.01392    0.00466   -0.02206
 36 N     0.01674   -0.00126   -0.01651
 37 O    -0.05149   -0.14862    0.03264
 38 C    -0.27612    0.26698    0.10273
 39 N    -0.28772    0.12029    0.04015
 40 H    -0.03720   -0.02103   -0.00909
 41 H    -0.01467   -0.01370    0.00129

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578811    3.156462   17.587340    ( 0.0000,  0.0000,  0.0000)
  37 O      3.489182    1.212821   20.569898    ( 0.0000,  0.0000,  0.0000)
  38 C      2.646421    0.457714   20.227633    ( 0.0000,  0.0000,  0.0000)
  39 N      1.648654   -0.224501   20.025283    ( 0.0000,  0.0000,  0.0000)
  40 H      1.508594   -0.765814   19.176801    ( 0.0000,  0.0000,  0.0000)
  41 H      2.627294    3.164680   18.608896    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:58:00  -3.06   +inf  -154.395193    3      1      
iter:   2  15:00:09  -3.99  -3.89  -154.395517    2      1      
iter:   3  15:02:17  -4.59  -3.90  -154.395628    2      1      
iter:   4  15:04:24  -4.55  -3.87  -154.395338    3      1      
iter:   5  15:06:31  -5.23  -4.03  -154.395265    2      1      
iter:   6  15:08:38  -5.64  -4.07  -154.395172    2      1      
iter:   7  15:10:45  -5.39  -4.15  -154.395099    3      1      
iter:   8  15:12:53  -6.00  -4.34  -154.395115    2      1      
iter:   9  15:15:00  -6.14  -4.43  -154.395146    2      1      
iter:  10  15:17:07  -6.57  -4.50  -154.395147    2      1      
iter:  11  15:19:14  -6.47  -4.55  -154.395142    2      1      
iter:  12  15:21:21  -6.29  -4.74  -154.395161    2      1      
iter:  13  15:23:28  -7.22  -4.61  -154.395141    2      1      
iter:  14  15:25:35  -6.60  -4.74  -154.395103    2      1      
iter:  15  15:27:42  -7.07  -4.95  -154.395101    2      1      
iter:  16  15:29:40  -7.86  -5.06  -154.395104    2      1      

Converged after 16 iterations.

Dipole moment: (-11.955384, -5.430431, -0.324593) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.323835
Potential:     +328.826175
External:        +0.000000
XC:             -37.552479
Entropy (-ST):   -0.328036
Local:           +6.819054
--------------------------
Free energy:   -154.559122
Extrapolated:  -154.395104

Fermi level: -4.97992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72372    0.22209
  0   208     -5.29278    0.21290
  0   209     -5.27790    0.21148
  0   210     -5.26098    0.20961

  1   207     -5.32134    0.43029
  1   208     -5.09061    0.33402
  1   209     -5.02449    0.27093
  1   210     -4.71836    0.03028



Forces in eV/Ang:
  0 Cu   -0.00563    0.00679    0.05086
  1 Cu   -0.04446    0.01128   -0.15139
  2 Cu    0.00945    0.00747    0.00320
  3 Cu    0.00850   -0.00206    0.00768
  4 Cu   -0.04402    0.06037   -0.00223
  5 Cu    0.04381   -0.10090   -0.12571
  6 Cu    0.00050   -0.00430   -0.00134
  7 Cu    0.00895   -0.00550    0.01780
  8 Cu    0.07252   -0.05649   -0.00290
  9 Cu   -0.08390    0.09721   -0.12605
 10 Cu   -0.00048   -0.00105   -0.01382
 11 Cu   -0.01141    0.00378   -0.00126
 12 Cu    0.08457   -0.03308   -0.00705
 13 Cu    0.00964    0.09684    0.01570
 14 Cu   -0.00237   -0.00649   -0.00022
 15 Cu   -0.00650   -0.00929   -0.02753
 16 Cu    0.03950    0.06560    0.07199
 17 Cu    0.04500    0.00419   -0.01282
 18 Cu   -0.00123   -0.00318   -0.00306
 19 Cu    0.01530    0.00241    0.06891
 20 Cu   -0.03482    0.01877    0.04152
 21 Cu    0.12162    0.07890   -0.07975
 22 Cu    0.00706    0.00075   -0.00040
 23 Cu   -0.00083    0.00180    0.00482
 24 Cu   -0.07807    0.00998    0.00288
 25 Cu    0.06794   -0.00151    0.00408
 26 Cu   -0.00472   -0.01020    0.00436
 27 Cu    0.00320    0.00509    0.00351
 28 Cu    0.00488   -0.00373    0.11450
 29 Cu   -0.00987    0.00252    0.01441
 30 Cu   -0.00062   -0.00455   -0.00583
 31 Cu   -0.02186    0.01708   -0.00393
 32 Cu   -0.03697   -0.07052    0.07795
 33 Cu    0.00324    0.11360   -0.14023
 34 Cu   -0.00756    0.00204   -0.00684
 35 Cu    0.01384    0.00684   -0.02371
 36 N     0.01422   -0.00151   -0.01009
 37 O    -0.07254   -0.16182   -0.03543
 38 C    -0.25695    0.27155    0.12457
 39 N    -0.30474    0.16019    0.04840
 40 H    -0.00121   -0.01669   -0.00272
 41 H    -0.01966   -0.01521   -0.00070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.578942    3.156504   17.587401    ( 0.0000,  0.0000,  0.0000)
  37 O      3.482001    1.213483   20.580726    ( 0.0000,  0.0000,  0.0000)
  38 C      2.645094    0.456179   20.229522    ( 0.0000,  0.0000,  0.0000)
  39 N      1.648595   -0.224724   20.019233    ( 0.0000,  0.0000,  0.0000)
  40 H      1.511164   -0.781300   19.180030    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628462    3.165306   18.608807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:06  -3.12   +inf  -154.395293    3      1      
iter:   2  15:45:14  -4.02  -3.78  -154.395490    2      1      
iter:   3  15:47:22  -4.63  -3.81  -154.395479    2      1      
iter:   4  15:49:30  -4.83  -3.84  -154.395040    3      1      
iter:   5  15:51:38  -4.99  -3.94  -154.394956    3      1      
iter:   6  15:53:45  -5.25  -3.89  -154.394875    2      1      
iter:   7  15:55:52  -5.50  -4.26  -154.394919    3      1      
iter:   8  15:58:00  -5.74  -4.17  -154.394977    3      1      
iter:   9  16:00:07  -5.49  -4.27  -154.395148    3      1      
iter:  10  16:02:14  -5.97  -4.38  -154.394924    3      1      
iter:  11  16:04:21  -6.90  -4.61  -154.394929    2      1      
iter:  12  16:06:29  -7.02  -4.60  -154.394952    2      1      
iter:  13  16:08:36  -6.67  -4.68  -154.394910    3      1      
iter:  14  16:10:42  -7.26  -4.84  -154.394935    2      1      
iter:  15  16:12:49  -7.09  -5.01  -154.394910    2      1      
iter:  16  16:14:55  -7.37  -5.19  -154.394898    2      1      
iter:  17  16:17:02  -7.83  -5.20  -154.394896    2      1      

Converged after 17 iterations.

Dipole moment: (-11.945876, -5.459132, -0.323346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.337944
Potential:     +328.849615
External:        +0.000000
XC:             -37.555877
Entropy (-ST):   -0.328029
Local:           +6.813324
--------------------------
Free energy:   -154.558911
Extrapolated:  -154.394896

Fermi level: -4.97889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72252    0.22209
  0   208     -5.29171    0.21290
  0   209     -5.27691    0.21148
  0   210     -5.26005    0.20962

  1   207     -5.32040    0.43030
  1   208     -5.08960    0.33403
  1   209     -5.02345    0.27092
  1   210     -4.71729    0.03027



Forces in eV/Ang:
  0 Cu   -0.00563    0.00678    0.04949
  1 Cu   -0.04439    0.01146   -0.15217
  2 Cu    0.00973    0.00759    0.00337
  3 Cu    0.00855   -0.00178    0.00920
  4 Cu   -0.04406    0.06041   -0.00359
  5 Cu    0.04401   -0.10097   -0.12638
  6 Cu    0.00058   -0.00449   -0.00167
  7 Cu    0.00916   -0.00541    0.01941
  8 Cu    0.07244   -0.05660   -0.00418
  9 Cu   -0.08393    0.09722   -0.12670
 10 Cu   -0.00065   -0.00087   -0.01378
 11 Cu   -0.01185    0.00314    0.00003
 12 Cu    0.08463   -0.03298   -0.00838
 13 Cu    0.00954    0.09703    0.01499
 14 Cu   -0.00253   -0.00609    0.00036
 15 Cu   -0.00647   -0.00869   -0.02528
 16 Cu    0.03961    0.06572    0.07079
 17 Cu    0.04498    0.00411   -0.01332
 18 Cu   -0.00089   -0.00347   -0.00288
 19 Cu    0.01633    0.00316    0.07108
 20 Cu   -0.03468    0.01870    0.04029
 21 Cu    0.12170    0.07877   -0.08040
 22 Cu    0.00710    0.00074   -0.00062
 23 Cu   -0.00078    0.00148    0.00649
 24 Cu   -0.07813    0.00999    0.00154
 25 Cu    0.06794   -0.00148    0.00328
 26 Cu   -0.00485   -0.01000    0.00408
 27 Cu    0.00318    0.00518    0.00495
 28 Cu    0.00482   -0.00370    0.11333
 29 Cu   -0.01005    0.00248    0.01379
 30 Cu   -0.00100   -0.00476   -0.00566
 31 Cu   -0.02206    0.01709   -0.00305
 32 Cu   -0.03702   -0.07067    0.07683
 33 Cu    0.00316    0.11349   -0.14089
 34 Cu   -0.00749    0.00183   -0.00693
 35 Cu    0.01405    0.00650   -0.02298
 36 N     0.01363   -0.00272   -0.01560
 37 O    -0.06722   -0.13913   -0.06930
 38 C    -0.28989    0.25716    0.12181
 39 N    -0.32409    0.13929    0.02617
 40 H     0.03764    0.01037    0.00964
 41 H    -0.02410   -0.01633    0.00360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579059    3.156500   17.587370    ( 0.0000,  0.0000,  0.0000)
  37 O      3.474632    1.214053   20.590998    ( 0.0000,  0.0000,  0.0000)
  38 C      2.642783    0.455161   20.231496    ( 0.0000,  0.0000,  0.0000)
  39 N      1.647721   -0.224883   20.013062    ( 0.0000,  0.0000,  0.0000)
  40 H      1.514806   -0.796503   19.183129    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629507    3.165953   18.608785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:30:22  -3.13   +inf  -154.395696    3      1      
iter:   2  16:32:29  -4.05  -3.93  -154.395958    2      1      
iter:   3  16:34:36  -4.64  -3.94  -154.396073    2      1      
iter:   4  16:36:43  -4.78  -3.91  -154.395585    3      1      
iter:   5  16:38:50  -5.04  -4.06  -154.395507    3      1      
iter:   6  16:40:58  -5.59  -4.19  -154.395509    2      1      
iter:   7  16:43:06  -5.55  -4.20  -154.395621    3      1      
iter:   8  16:45:13  -5.98  -4.43  -154.395593    3      1      
iter:   9  16:47:21  -6.75  -4.51  -154.395595    2      1      
iter:  10  16:49:28  -6.49  -4.50  -154.395579    2      1      
iter:  11  16:51:36  -6.50  -4.49  -154.395600    3      1      
iter:  12  16:53:43  -7.31  -4.53  -154.395596    2      1      
iter:  13  16:55:50  -6.94  -4.53  -154.395561    2      1      
iter:  14  16:57:57  -6.48  -4.59  -154.395548    3      1      
iter:  15  17:00:04  -6.66  -4.52  -154.395525    3      1      
iter:  16  17:02:10  -7.45  -4.63  -154.395529    2      1      

Converged after 16 iterations.

Dipole moment: (-11.939837, -5.480814, -0.320173) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.404311
Potential:     +328.917862
External:        +0.000000
XC:             -37.551281
Entropy (-ST):   -0.328057
Local:           +6.806230
--------------------------
Free energy:   -154.559558
Extrapolated:  -154.395529

Fermi level: -4.97605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.71955    0.22209
  0   208     -5.28855    0.21287
  0   209     -5.27394    0.21147
  0   210     -5.25708    0.20961

  1   207     -5.31775    0.43033
  1   208     -5.08665    0.33395
  1   209     -5.02074    0.27107
  1   210     -4.71431    0.03024



Forces in eV/Ang:
  0 Cu   -0.00562    0.00658    0.04767
  1 Cu   -0.04453    0.01084   -0.15276
  2 Cu    0.00933    0.00743    0.00427
  3 Cu    0.00729   -0.00089    0.00901
  4 Cu   -0.04421    0.06056   -0.00531
  5 Cu    0.04339   -0.10080   -0.12689
  6 Cu    0.00086   -0.00458   -0.00111
  7 Cu    0.00820   -0.00570    0.01899
  8 Cu    0.07284   -0.05641   -0.00585
  9 Cu   -0.08378    0.09731   -0.12722
 10 Cu   -0.00038   -0.00059   -0.01302
 11 Cu   -0.01109    0.00121   -0.00653
 12 Cu    0.08467   -0.03365   -0.01006
 13 Cu    0.00991    0.09639    0.01470
 14 Cu   -0.00217   -0.00694    0.00050
 15 Cu   -0.00483   -0.00839   -0.02476
 16 Cu    0.03923    0.06562    0.06895
 17 Cu    0.04506    0.00408   -0.01383
 18 Cu   -0.00155   -0.00291   -0.00301
 19 Cu    0.01526    0.00300    0.07251
 20 Cu   -0.03516    0.01899    0.03867
 21 Cu    0.12126    0.07946   -0.08073
 22 Cu    0.00743    0.00108    0.00016
 23 Cu   -0.00095    0.00190    0.00419
 24 Cu   -0.07816    0.00994   -0.00014
 25 Cu    0.06767   -0.00156    0.00321
 26 Cu   -0.00477   -0.01059    0.00468
 27 Cu    0.00296    0.00587    0.00554
 28 Cu    0.00534   -0.00377    0.11154
 29 Cu   -0.00951    0.00238    0.01330
 30 Cu   -0.00063   -0.00489   -0.00576
 31 Cu   -0.01940    0.01477   -0.00341
 32 Cu   -0.03694   -0.07021    0.07502
 33 Cu    0.00340    0.11402   -0.14154
 34 Cu   -0.00809    0.00249   -0.00590
 35 Cu    0.01327    0.00894   -0.02594
 36 N     0.01053   -0.00498   -0.00654
 37 O    -0.09239   -0.13737   -0.09690
 38 C    -0.30897    0.24088    0.08348
 39 N    -0.35784    0.15124   -0.06070
 40 H     0.07727    0.02560    0.01748
 41 H    -0.02779   -0.01805    0.00122

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579180    3.156425   17.587462    ( 0.0000,  0.0000,  0.0000)
  37 O      3.466238    1.214033   20.600363    ( 0.0000,  0.0000,  0.0000)
  38 C      2.638432    0.454980   20.233581    ( 0.0000,  0.0000,  0.0000)
  39 N      1.644591   -0.223485   20.005514    ( 0.0000,  0.0000,  0.0000)
  40 H      1.520660   -0.812063   19.186138    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630350    3.166616   18.608713    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:36  -3.05   +inf  -154.400175    3      1      
iter:   2  17:17:43  -3.92  -3.50  -154.399604    2      1      
iter:   3  17:19:49  -4.52  -3.71  -154.399371    2      1      
iter:   4  17:21:56  -4.66  -3.88  -154.398863    3      1      
iter:   5  17:24:04  -5.04  -4.01  -154.398858    3      1      
iter:   6  17:26:11  -5.19  -4.01  -154.398899    2      1      
iter:   7  17:28:19  -5.26  -4.11  -154.398937    3      1      
iter:   8  17:30:27  -5.84  -4.16  -154.398758    3      1      
iter:   9  17:32:34  -5.92  -4.45  -154.398726    3      1      
iter:  10  17:34:42  -6.71  -4.47  -154.398727    2      1      
iter:  11  17:36:50  -6.73  -4.60  -154.398724    2      1      
iter:  12  17:38:57  -6.52  -4.62  -154.398762    2      1      
iter:  13  17:41:05  -7.12  -4.63  -154.398766    2      1      
iter:  14  17:43:12  -7.15  -4.68  -154.398754    2      1      
iter:  15  17:45:20  -7.73  -4.93  -154.398751    2      1      

Converged after 15 iterations.

Dipole moment: (-11.926127, -5.513868, -0.317724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627041.631307)

Kinetic:       -452.383922
Potential:     +328.911795
External:        +0.000000
XC:             -37.563030
Entropy (-ST):   -0.328016
Local:           +6.800414
--------------------------
Free energy:   -154.562759
Extrapolated:  -154.398751

Fermi level: -4.97233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.71568    0.22209
  0   208     -5.28491    0.21288
  0   209     -5.27030    0.21148
  0   210     -5.25369    0.20965

  1   207     -5.31402    0.43032
  1   208     -5.08301    0.33402
  1   209     -5.01692    0.27096
  1   210     -4.71060    0.03024



Forces in eV/Ang:
  0 Cu   -0.00556    0.00688    0.05131
  1 Cu   -0.04428    0.01219   -0.15150
  2 Cu    0.01111    0.00775    0.00237
  3 Cu    0.00884   -0.00207    0.00965
  4 Cu   -0.04390    0.06052   -0.00207
  5 Cu    0.04502   -0.10131   -0.12535
  6 Cu    0.00069   -0.00455   -0.00337
  7 Cu    0.01001   -0.00402    0.02033
  8 Cu    0.07199   -0.05688   -0.00243
  9 Cu   -0.08433    0.09718   -0.12553
 10 Cu   -0.00137   -0.00067   -0.01432
 11 Cu   -0.01277    0.00149   -0.00409
 12 Cu    0.08448   -0.03241   -0.00684
 13 Cu    0.00889    0.09790    0.01560
 14 Cu   -0.00378   -0.00486   -0.00070
 15 Cu   -0.00722   -0.00830   -0.02452
 16 Cu    0.03996    0.06598    0.07233
 17 Cu    0.04476    0.00408   -0.01276
 18 Cu    0.00018   -0.00437   -0.00383
 19 Cu    0.01716    0.00522    0.07316
 20 Cu   -0.03415    0.01821    0.04202
 21 Cu    0.12236    0.07780   -0.07929
 22 Cu    0.00663    0.00019   -0.00234
 23 Cu   -0.00062    0.00004    0.00592
 24 Cu   -0.07811    0.00997    0.00299
 25 Cu    0.06839   -0.00138    0.00376
 26 Cu   -0.00518   -0.00897    0.00204
 27 Cu    0.00386    0.00429    0.00583
 28 Cu    0.00434   -0.00336    0.11475
 29 Cu   -0.01084    0.00271    0.01479
 30 Cu   -0.00208   -0.00446   -0.00671
 31 Cu   -0.02167    0.01800   -0.00342
 32 Cu   -0.03703   -0.07125    0.07860
 33 Cu    0.00297    0.11293   -0.13969
 34 Cu   -0.00631    0.00059   -0.00825
 35 Cu    0.01434    0.00498   -0.02414
 36 N     0.00883    0.00009   -0.01878
 37 O    -0.10115   -0.09155   -0.05333
 38 C    -0.34776    0.18911    0.07295
 39 N    -0.32167    0.07134   -0.02706
 40 H     0.09417    0.04577    0.01834
 41 H    -0.03113   -0.01836    0.00602

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                       O                   
                     CH                    
                  N   N                    
           Cu    Hu     Cu                 
            Cu     Cu    Cu                
            Cu    Cu    Cu                 
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                                           
           Cu    CCu   CCu    Cu           
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579289    3.156380   17.587403    ( 0.0000,  0.0000,  0.0000)
  37 O      3.457805    1.214436   20.609764    ( 0.0000,  0.0000,  0.0000)
  38 C      2.633837    0.454984   20.235624    ( 0.0000,  0.0000,  0.0000)
  39 N      1.641827   -0.222989   19.998274    ( 0.0000,  0.0000,  0.0000)
  40 H      1.526649   -0.827087   19.189293    ( 0.0000,  0.0000,  0.0000)
  41 H      2.631120    3.167215   18.608680    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:02:50  -3.06   +inf  -154.401950    3      1      
iter:   2  18:04:57  -3.95  -3.75  -154.402214    3      1      
iter:   3  18:07:05  -4.56  -3.78  -154.402310    2      1      
iter:   4  18:09:12  -4.65  -3.77  -154.402188    3      1      
iter:   5  18:11:19  -5.05  -3.85  -154.402262    3      1      
iter:   6  18:13:27  -5.25  -3.85  -154.401887    3      1      
iter:   7  18:15:34  -5.39  -4.09  -154.401805    2      1      
iter:   8  18:17:42  -5.75  -4.22  -154.401751    2      1      
iter:   9  18:19:49  -6.10  -4.27  -154.401732    3      1      
iter:  10  18:21:57  -6.40  -4.40  -154.401742    2      1      
iter:  11  18:24:04  -6.25  -4.46  -154.401788    2      1      
iter:  12  18:26:11  -6.56  -4.44  -154.401806    2      1      
