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

User:   hao@node488.cluster
Date:   Sun Jun 27 16:27:07 2021
Arch:   x86_64
Pid:    45140
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: 84.29 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                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575274    3.161502   17.592575    ( 0.0000,  0.0000,  0.0000)
  37 O      4.278935    1.175903   20.279335    ( 0.0000,  0.0000,  0.0000)
  38 C      3.466426    0.478921   19.795709    ( 0.0000,  0.0000,  0.0000)
  39 N      2.664261   -0.173020   19.127915    ( 0.0000,  0.0000,  0.0000)
  40 H      2.110343   -0.907915   19.567119    ( 0.0000,  0.0000,  0.0000)
  41 H      2.550846    3.211668   18.613829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:29:56  +1.05   +inf  -185.799479    4      1      
iter:   2  16:32:04  -0.31  -1.20  -182.479495    5      1      
iter:   3  16:34:12  -0.95  -1.20  -171.664617    34     1      
iter:   4  16:36:20  -0.30  -1.28  -155.477112    34     1      
iter:   5  16:38:28  -1.37  -1.62  -155.569866    5      1      
iter:   6  16:40:36  -1.76  -1.65  -155.427277    34     1      
iter:   7  16:42:43  -1.31  -1.71  -154.917848    33     1      
iter:   8  16:44:51  -2.21  -1.91  -154.779825    4      1      
iter:   9  16:46:59  -1.65  -1.91  -155.273063    4      1      
iter:  10  16:49:07  -1.47  -1.90  -154.733243    4      1      
iter:  11  16:51:15  -2.30  -2.20  -154.495869    4      1      
iter:  12  16:53:23  -2.02  -2.33  -154.514197    4      1      
iter:  13  16:55:32  -1.77  -2.24  -154.622996    4      1      
iter:  14  16:57:40  -2.69  -2.60  -154.617633    3      1      
iter:  15  16:59:48  -3.03  -2.64  -154.422136    3      1      
iter:  16  17:01:56  -2.73  -2.74  -154.354140    3      1      
iter:  17  17:04:04  -3.08  -2.78  -154.310491    3      1      
iter:  18  17:06:12  -3.40  -2.83  -154.293053    3      1      
iter:  19  17:08:19  -3.62  -2.87  -154.281318    3      1      
iter:  20  17:10:27  -3.20  -3.10  -154.291140    3      1      
iter:  21  17:12:36  -4.10  -3.20  -154.288029    3      1      
iter:  22  17:14:43  -4.85  -3.17  -154.285142    3      1      
iter:  23  17:16:51  -4.86  -3.18  -154.281878    3      1      
iter:  24  17:18:59  -4.56  -3.20  -154.280263    3      1      
iter:  25  17:21:07  -3.50  -3.17  -154.279541    4      1      
iter:  26  17:23:15  -4.35  -3.39  -154.279780    3      1      
iter:  27  17:25:23  -4.57  -3.42  -154.278105    3      1      
iter:  28  17:27:30  -4.93  -3.60  -154.278747    3      1      
iter:  29  17:29:38  -5.18  -3.68  -154.277318    2      1      
iter:  30  17:31:46  -5.34  -3.69  -154.276804    2      1      
iter:  31  17:33:54  -4.94  -3.72  -154.276916    3      1      
iter:  32  17:36:02  -5.23  -3.72  -154.276923    3      1      
iter:  33  17:38:10  -5.67  -3.77  -154.276832    3      1      
iter:  34  17:40:18  -6.28  -3.83  -154.276817    2      1      
iter:  35  17:42:26  -5.53  -3.88  -154.276856    3      1      
iter:  36  17:44:33  -6.38  -4.10  -154.276687    3      1      
iter:  37  17:46:41  -5.94  -4.22  -154.276406    3      1      
iter:  38  17:48:49  -5.66  -4.26  -154.276252    2      1      
iter:  39  17:50:56  -6.49  -4.32  -154.276227    2      1      
iter:  40  17:53:04  -6.39  -4.33  -154.276159    2      1      
iter:  41  17:55:11  -6.33  -4.36  -154.276138    2      1      
iter:  42  17:57:19  -6.42  -4.39  -154.276151    2      1      
iter:  43  17:59:26  -6.86  -4.50  -154.276148    2      1      
iter:  44  18:01:34  -6.49  -4.59  -154.276126    2      1      
iter:  45  18:03:41  -7.52  -4.76  -154.276131    2      1      

Converged after 45 iterations.

Dipole moment: (-11.478251, -6.436221, 0.389387) |e|*Ang

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

Kinetic:       -450.042425
Potential:     +326.957119
External:        +0.000000
XC:             -37.930429
Entropy (-ST):   -0.328242
Local:           +6.903724
--------------------------
Free energy:   -154.440252
Extrapolated:  -154.276131

Fermi level: -4.20917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.94169    0.22208
  0   208     -4.52355    0.21304
  0   209     -4.51013    0.21178
  0   210     -4.45650    0.20494

  1   207     -4.54587    0.42962
  1   208     -4.31328    0.32847
  1   209     -4.26413    0.28180
  1   210     -3.94581    0.02978



Forces in eV/Ang:
  0 Cu   -0.00962    0.00933    0.04518
  1 Cu   -0.04166    0.01015   -0.15697
  2 Cu    0.01225    0.00620    0.00060
  3 Cu   -0.03194    0.01170   -0.02008
  4 Cu   -0.04366    0.05845   -0.00910
  5 Cu    0.04407   -0.09895   -0.11946
  6 Cu   -0.00007    0.00476    0.00984
  7 Cu    0.00293   -0.00338    0.02734
  8 Cu    0.06824   -0.06100   -0.00708
  9 Cu   -0.08456    0.09735   -0.13577
 10 Cu    0.01302    0.00045    0.01397
 11 Cu   -0.03189   -0.05152   -0.07249
 12 Cu    0.08493   -0.02991   -0.01339
 13 Cu    0.00770    0.09490    0.00676
 14 Cu    0.00122   -0.01628    0.02863
 15 Cu   -0.01125   -0.01200    0.12185
 16 Cu    0.03793    0.06809    0.06830
 17 Cu    0.04524   -0.00233   -0.00959
 18 Cu    0.00596   -0.00295   -0.00466
 19 Cu   -0.02716    0.03578    0.02095
 20 Cu   -0.03005    0.01454    0.03836
 21 Cu    0.11518    0.08155   -0.07609
 22 Cu   -0.01022    0.00235    0.02120
 23 Cu    0.02619   -0.05110   -0.05354
 24 Cu   -0.07497    0.01128   -0.00397
 25 Cu    0.06758   -0.00118    0.00796
 26 Cu   -0.01402   -0.00444    0.00740
 27 Cu    0.05597    0.02148   -0.05809
 28 Cu    0.00605   -0.00185    0.11025
 29 Cu   -0.00989    0.00583    0.01448
 30 Cu   -0.00431   -0.00598   -0.00857
 31 Cu   -0.01069    0.07353   -0.00192
 32 Cu   -0.03791   -0.07162    0.08112
 33 Cu    0.01077    0.11495   -0.13946
 34 Cu   -0.00491   -0.00393   -0.01081
 35 Cu    0.00696    0.05628   -0.06972
 36 N     0.04269   -0.08455   -0.01701
 37 O     0.20241    0.11784    0.13256
 38 C    -0.11994   -0.22070   -0.08407
 39 N    -0.43431   -0.31041    0.33602
 40 H     0.01096    0.12508   -0.19417
 41 H    -0.02764    0.03985   -0.03485

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575865    3.160307   17.592388    ( 0.0000,  0.0000,  0.0000)
  37 O      4.280260    1.179542   20.280782    ( 0.0000,  0.0000,  0.0000)
  38 C      3.464519    0.477119   19.793687    ( 0.0000,  0.0000,  0.0000)
  39 N      2.659067   -0.176730   19.131655    ( 0.0000,  0.0000,  0.0000)
  40 H      2.113437   -0.905934   19.562634    ( 0.0000,  0.0000,  0.0000)
  41 H      2.549706    3.212285   18.613287    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:13  -3.47   +inf  -154.286436    3      1      
iter:   2  18:11:22  -4.37  -3.48  -154.285341    3      1      
iter:   3  18:13:30  -3.98  -3.51  -154.279331    3      1      
iter:   4  18:15:38  -5.11  -3.70  -154.279241    3      1      
iter:   5  18:17:46  -5.75  -3.90  -154.279275    2      1      
iter:   6  18:19:55  -5.24  -3.89  -154.278873    2      1      
iter:   7  18:22:03  -4.84  -4.02  -154.279012    3      1      
iter:   8  18:24:11  -5.64  -4.06  -154.278903    2      1      
iter:   9  18:26:19  -5.49  -4.11  -154.278592    3      1      
iter:  10  18:28:27  -5.66  -4.34  -154.278609    2      1      
iter:  11  18:30:35  -5.54  -4.39  -154.278569    3      1      
iter:  12  18:32:43  -6.27  -4.63  -154.278568    2      1      
iter:  13  18:34:51  -6.63  -4.63  -154.278570    2      1      
iter:  14  18:36:59  -7.03  -4.75  -154.278577    2      1      
iter:  15  18:39:03  -6.63  -4.78  -154.278583    2      1      
iter:  16  18:41:07  -7.12  -4.85  -154.278584    2      1      
iter:  17  18:43:11  -7.46  -4.89  -154.278568    2      1      

Converged after 17 iterations.

Dipole moment: (-11.547037, -6.321918, 0.378777) |e|*Ang

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

Kinetic:       -450.820202
Potential:     +327.682514
External:        +0.000000
XC:             -37.876409
Entropy (-ST):   -0.328204
Local:           +6.899630
--------------------------
Free energy:   -154.442670
Extrapolated:  -154.278568

Fermi level: -4.21983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.95224    0.22208
  0   208     -4.53447    0.21306
  0   209     -4.52100    0.21180
  0   210     -4.46759    0.20501

  1   207     -4.55665    0.42964
  1   208     -4.32393    0.32847
  1   209     -4.27473    0.28174
  1   210     -3.95624    0.02972



Forces in eV/Ang:
  0 Cu   -0.00993    0.00944    0.04682
  1 Cu   -0.04233    0.01029   -0.15508
  2 Cu    0.01119    0.00557   -0.00052
  3 Cu   -0.03191    0.01166   -0.02091
  4 Cu   -0.04366    0.05836   -0.00766
  5 Cu    0.04392   -0.09961   -0.11793
  6 Cu   -0.00016    0.00310    0.00822
  7 Cu    0.00323   -0.00406    0.02696
  8 Cu    0.06825   -0.06112   -0.00585
  9 Cu   -0.08438    0.09744   -0.13361
 10 Cu    0.01151    0.00123    0.01243
 11 Cu   -0.03202   -0.05079   -0.07406
 12 Cu    0.08504   -0.02987   -0.01198
 13 Cu    0.00834    0.09484    0.00865
 14 Cu    0.00146   -0.01579    0.02802
 15 Cu   -0.01279   -0.01274    0.11701
 16 Cu    0.03782    0.06825    0.06971
 17 Cu    0.04516   -0.00222   -0.00865
 18 Cu    0.00684   -0.00324   -0.00471
 19 Cu   -0.02773    0.03568    0.01933
 20 Cu   -0.02988    0.01444    0.03963
 21 Cu    0.11571    0.08217   -0.07432
 22 Cu   -0.00873    0.00328    0.01951
 23 Cu    0.02589   -0.05073   -0.05531
 24 Cu   -0.07482    0.01130   -0.00240
 25 Cu    0.06750   -0.00127    0.01020
 26 Cu   -0.01325   -0.00507    0.00650
 27 Cu    0.05674    0.02134   -0.05893
 28 Cu    0.00608   -0.00184    0.11164
 29 Cu   -0.00962    0.00518    0.01600
 30 Cu   -0.00493   -0.00638   -0.00844
 31 Cu   -0.00737    0.07196   -0.00256
 32 Cu   -0.03808   -0.07156    0.08239
 33 Cu    0.01014    0.11556   -0.13770
 34 Cu   -0.00499   -0.00273   -0.01205
 35 Cu    0.00656    0.04840   -0.06690
 36 N     0.02268   -0.04862   -0.03231
 37 O    -0.23102   -0.25123   -0.14345
 38 C     0.22329    0.08723    0.14410
 39 N    -0.13973    0.11316    0.14727
 40 H    -0.27832   -0.26164    0.02131
 41 H    -0.02679    0.03696   -0.02317

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.576593    3.158759   17.591939    ( 0.0000,  0.0000,  0.0000)
  37 O      4.277734    1.181767   20.280205    ( 0.0000,  0.0000,  0.0000)
  38 C      3.464984    0.477547   19.792716    ( 0.0000,  0.0000,  0.0000)
  39 N      2.653866   -0.178224   19.135611    ( 0.0000,  0.0000,  0.0000)
  40 H      2.115720   -0.906720   19.557481    ( 0.0000,  0.0000,  0.0000)
  41 H      2.547819    3.213254   18.612516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:25  -3.66   +inf  -154.279627    4      1      
iter:   2  19:08:33  -4.51  -3.49  -154.278704    3      1      
iter:   3  19:10:41  -5.04  -3.67  -154.278311    3      1      
iter:   4  19:12:48  -4.88  -3.80  -154.277946    3      1      
iter:   5  19:14:56  -5.61  -3.89  -154.277949    2      1      
iter:   6  19:17:04  -6.15  -3.87  -154.277853    3      1      
iter:   7  19:19:11  -5.07  -4.04  -154.277567    3      1      
iter:   8  19:21:19  -5.94  -4.17  -154.277550    2      1      
iter:   9  19:23:27  -5.77  -4.18  -154.277518    3      1      
iter:  10  19:25:35  -6.05  -4.42  -154.277521    3      1      
iter:  11  19:27:43  -6.68  -4.44  -154.277526    2      1      
iter:  12  19:29:51  -6.72  -4.47  -154.277530    2      1      
iter:  13  19:31:59  -6.27  -4.58  -154.277557    3      1      
iter:  14  19:34:07  -7.12  -4.71  -154.277548    2      1      
iter:  15  19:36:11  -7.21  -4.78  -154.277522    2      1      
iter:  16  19:38:15  -6.77  -4.82  -154.277503    2      1      
iter:  17  19:40:20  -7.55  -4.80  -154.277499    2      1      

Converged after 17 iterations.

Dipole moment: (-11.572739, -6.268530, 0.377169) |e|*Ang

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

Kinetic:       -450.502257
Potential:     +327.432671
External:        +0.000000
XC:             -37.955794
Entropy (-ST):   -0.328223
Local:           +6.911992
--------------------------
Free energy:   -154.441611
Extrapolated:  -154.277499

Fermi level: -4.22150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.95376    0.22208
  0   208     -4.53634    0.21308
  0   209     -4.52283    0.21182
  0   210     -4.46943    0.20504

  1   207     -4.55833    0.42964
  1   208     -4.32541    0.32830
  1   209     -4.27659    0.28193
  1   210     -3.95766    0.02965



Forces in eV/Ang:
  0 Cu   -0.00976    0.00936    0.04497
  1 Cu   -0.04218    0.01034   -0.15645
  2 Cu    0.01145    0.00594   -0.00074
  3 Cu   -0.03249    0.01197   -0.02170
  4 Cu   -0.04362    0.05841   -0.00953
  5 Cu    0.04394   -0.09960   -0.11920
  6 Cu   -0.00005    0.00286    0.00786
  7 Cu    0.00259   -0.00399    0.02690
  8 Cu    0.06824   -0.06097   -0.00760
  9 Cu   -0.08449    0.09745   -0.13492
 10 Cu    0.01165    0.00128    0.01254
 11 Cu   -0.03184   -0.05178   -0.07545
 12 Cu    0.08495   -0.02990   -0.01368
 13 Cu    0.00816    0.09495    0.00723
 14 Cu    0.00161   -0.01550    0.02824
 15 Cu   -0.01144   -0.01241    0.11668
 16 Cu    0.03783    0.06813    0.06798
 17 Cu    0.04520   -0.00234   -0.01005
 18 Cu    0.00704   -0.00370   -0.00425
 19 Cu   -0.03005    0.03535    0.01716
 20 Cu   -0.02997    0.01454    0.03783
 21 Cu    0.11564    0.08206   -0.07557
 22 Cu   -0.00878    0.00326    0.01952
 23 Cu    0.02682   -0.05067   -0.05522
 24 Cu   -0.07489    0.01123   -0.00427
 25 Cu    0.06757   -0.00114    0.00858
 26 Cu   -0.01379   -0.00453    0.00644
 27 Cu    0.05554    0.02161   -0.05937
 28 Cu    0.00606   -0.00189    0.10993
 29 Cu   -0.00971    0.00529    0.01446
 30 Cu   -0.00508   -0.00699   -0.00852
 31 Cu   -0.00131    0.06829   -0.00527
 32 Cu   -0.03804   -0.07147    0.08061
 33 Cu    0.01029    0.11544   -0.13911
 34 Cu   -0.00507   -0.00273   -0.01288
 35 Cu    0.00504    0.03995   -0.06240
 36 N     0.00459   -0.00802   -0.02829
 37 O    -0.16975   -0.22730   -0.14678
 38 C     0.01310   -0.06377    0.06532
 39 N     0.18077    0.54163    0.07603
 40 H    -0.47422   -0.53702    0.19735
 41 H    -0.02578    0.03199   -0.02084

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
             CCu    CCu   CCu              
               Cu    Cu     Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.577248    3.157245   17.591200    ( 0.0000,  0.0000,  0.0000)
  37 O      4.270855    1.183232   20.276976    ( 0.0000,  0.0000,  0.0000)
  38 C      3.465240    0.478802   19.791617    ( 0.0000,  0.0000,  0.0000)
  39 N      2.653119   -0.170703   19.138891    ( 0.0000,  0.0000,  0.0000)
  40 H      2.114984   -0.914883   19.553295    ( 0.0000,  0.0000,  0.0000)
  41 H      2.544755    3.214678   18.611400    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.22   +inf  -154.295117    4      1      
iter:   2  19:59:42  -4.09  -3.10  -154.289318    3      1      
iter:   3  20:01:50  -4.55  -3.30  -154.286749    3      1      
iter:   4  20:03:58  -4.27  -3.46  -154.283482    4      1      
iter:   5  20:06:06  -4.97  -3.62  -154.283404    3      1      
iter:   6  20:08:13  -5.48  -3.62  -154.283040    3      1      
iter:   7  20:10:21  -4.83  -3.81  -154.282411    3      1      
iter:   8  20:12:29  -5.35  -3.95  -154.282294    3      1      
iter:   9  20:14:37  -5.28  -3.97  -154.282242    2      1      
iter:  10  20:16:45  -5.63  -4.13  -154.282244    2      1      
iter:  11  20:18:53  -6.45  -4.20  -154.282237    2      1      
iter:  12  20:21:01  -5.74  -4.21  -154.282220    3      1      
iter:  13  20:23:08  -6.34  -4.22  -154.282218    3      1      
iter:  14  20:25:14  -6.69  -4.27  -154.282193    2      1      
iter:  15  20:27:21  -6.66  -4.37  -154.282156    2      1      
iter:  16  20:29:28  -6.39  -4.55  -154.282136    2      1      
iter:  17  20:31:31  -6.99  -4.60  -154.282135    2      1      
iter:  18  20:33:33  -6.40  -4.62  -154.282148    2      1      
iter:  19  20:35:36  -7.00  -4.82  -154.282152    2      1      
iter:  20  20:37:37  -7.87  -4.83  -154.282151    2      1      

Converged after 20 iterations.

Dipole moment: (-11.430172, -6.518625, 0.375857) |e|*Ang

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

Kinetic:       -450.037651
Potential:     +327.077978
External:        +0.000000
XC:             -38.084420
Entropy (-ST):   -0.328157
Local:           +6.926021
--------------------------
Free energy:   -154.446229
Extrapolated:  -154.282151

Fermi level: -4.22283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.95519    0.22208
  0   208     -4.53735    0.21305
  0   209     -4.52407    0.21181
  0   210     -4.47055    0.20501

  1   207     -4.55980    0.42966
  1   208     -4.32643    0.32803
  1   209     -4.27814    0.28215
  1   210     -3.95875    0.02958



Forces in eV/Ang:
  0 Cu   -0.00994    0.00945    0.04672
  1 Cu   -0.04229    0.01037   -0.15563
  2 Cu    0.01099    0.00573   -0.00145
  3 Cu   -0.03220    0.01261   -0.01751
  4 Cu   -0.04362    0.05812   -0.00751
  5 Cu    0.04384   -0.09977   -0.11846
  6 Cu   -0.00034    0.00293    0.00685
  7 Cu    0.00166   -0.00462    0.03104
  8 Cu    0.06813   -0.06090   -0.00577
  9 Cu   -0.08446    0.09758   -0.13422
 10 Cu    0.01175    0.00107    0.01170
 11 Cu   -0.03031   -0.05092   -0.07067
 12 Cu    0.08499   -0.02990   -0.01168
 13 Cu    0.00827    0.09491    0.00797
 14 Cu    0.00212   -0.01636    0.02653
 15 Cu   -0.00981   -0.01162    0.11669
 16 Cu    0.03782    0.06824    0.06983
 17 Cu    0.04526   -0.00241   -0.00912
 18 Cu    0.00621   -0.00351   -0.00644
 19 Cu   -0.03692    0.02985    0.01342
 20 Cu   -0.02974    0.01459    0.03957
 21 Cu    0.11577    0.08238   -0.07483
 22 Cu   -0.00893    0.00330    0.01882
 23 Cu    0.02573   -0.04888   -0.05130
 24 Cu   -0.07478    0.01125   -0.00246
 25 Cu    0.06751   -0.00127    0.00972
 26 Cu   -0.01389   -0.00437    0.00592
 27 Cu    0.05372    0.02252   -0.05446
 28 Cu    0.00604   -0.00190    0.11199
 29 Cu   -0.00967    0.00518    0.01506
 30 Cu   -0.00375   -0.00710   -0.01057
 31 Cu    0.00857    0.06086   -0.00582
 32 Cu   -0.03816   -0.07152    0.08225
 33 Cu    0.01011    0.11563   -0.13846
 34 Cu   -0.00500   -0.00202   -0.01321
 35 Cu    0.00398    0.03916   -0.06080
 36 N    -0.00839    0.02071   -0.01558
 37 O     0.27087    0.09399    0.09948
 38 C    -0.14744   -0.15955    0.05227
 39 N    -0.31198    0.00665    0.03370
 40 H    -0.24048   -0.22020    0.03474
 41 H    -0.02381    0.02391   -0.01819

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
             CCu    CCu   CCu              
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.578317    3.154559   17.589575    ( 0.0000,  0.0000,  0.0000)
  37 O      4.262559    1.193578   20.273705    ( 0.0000,  0.0000,  0.0000)
  38 C      3.462707    0.480778   19.789279    ( 0.0000,  0.0000,  0.0000)
  39 N      2.641775   -0.161570   19.144467    ( 0.0000,  0.0000,  0.0000)
  40 H      2.117461   -0.929969   19.540272    ( 0.0000,  0.0000,  0.0000)
  41 H      2.537167    3.218003   18.608737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:42:55  -2.82   +inf  -154.285922    3      1      
iter:   2  20:45:02  -3.67  -3.60  -154.286280    2      1      
iter:   3  20:47:09  -4.25  -3.63  -154.286102    3      1      
iter:   4  20:49:16  -4.42  -3.67  -154.285353    3      1      
iter:   5  20:51:23  -4.74  -3.80  -154.285418    3      1      
iter:   6  20:53:29  -4.92  -3.76  -154.285202    3      1      
iter:   7  20:55:36  -5.20  -4.05  -154.285256    3      1      
iter:   8  20:57:42  -5.57  -4.11  -154.285257    3      1      
iter:   9  20:59:49  -5.97  -4.30  -154.285269    2      1      
iter:  10  21:01:56  -6.33  -4.26  -154.285177    2      1      
iter:  11  21:04:03  -6.11  -4.33  -154.285112    2      1      
iter:  12  21:06:09  -6.59  -4.44  -154.285130    2      1      
iter:  13  21:08:16  -6.68  -4.62  -154.285127    2      1      
iter:  14  21:10:23  -6.75  -4.62  -154.285122    2      1      
iter:  15  21:12:30  -6.71  -4.71  -154.285146    2      1      
iter:  16  21:14:37  -7.27  -4.95  -154.285146    2      1      
iter:  17  21:16:43  -7.86  -4.97  -154.285144    2      1      

Converged after 17 iterations.

Dipole moment: (-11.239980, -6.853404, 0.365898) |e|*Ang

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

Kinetic:       -449.993261
Potential:     +327.033480
External:        +0.000000
XC:             -38.083045
Entropy (-ST):   -0.328069
Local:           +6.921716
--------------------------
Free energy:   -154.449179
Extrapolated:  -154.285144

Fermi level: -4.23346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.96566    0.22208
  0   208     -4.54817    0.21307
  0   209     -4.53505    0.21184
  0   210     -4.48164    0.20508

  1   207     -4.57065    0.42970
  1   208     -4.33688    0.32788
  1   209     -4.28905    0.28244
  1   210     -3.96863    0.02937



Forces in eV/Ang:
  0 Cu   -0.01003    0.00942    0.04808
  1 Cu   -0.04230    0.01056   -0.15540
  2 Cu    0.01077    0.00531   -0.00079
  3 Cu   -0.03047    0.01318   -0.02042
  4 Cu   -0.04348    0.05837   -0.00676
  5 Cu    0.04396   -0.09979   -0.11761
  6 Cu   -0.00027    0.00282    0.00694
  7 Cu    0.00328   -0.00463    0.02624
  8 Cu    0.06825   -0.06092   -0.00479
  9 Cu   -0.08441    0.09745   -0.13358
 10 Cu    0.01129    0.00124    0.01225
 11 Cu   -0.03089   -0.04997   -0.07549
 12 Cu    0.08498   -0.03009   -0.01069
 13 Cu    0.00837    0.09485    0.00794
 14 Cu    0.00239   -0.01642    0.02704
 15 Cu   -0.01373   -0.00876    0.11564
 16 Cu    0.03768    0.06844    0.07066
 17 Cu    0.04513   -0.00218   -0.00885
 18 Cu    0.00658   -0.00326   -0.00571
 19 Cu   -0.04506    0.02408    0.00226
 20 Cu   -0.02980    0.01453    0.04061
 21 Cu    0.11597    0.08224   -0.07354
 22 Cu   -0.00863    0.00324    0.01858
 23 Cu    0.02622   -0.05162   -0.05642
 24 Cu   -0.07476    0.01103   -0.00135
 25 Cu    0.06746   -0.00121    0.00994
 26 Cu   -0.01426   -0.00424    0.00771
 27 Cu    0.05511    0.02287   -0.05996
 28 Cu    0.00603   -0.00176    0.11279
 29 Cu   -0.00958    0.00524    0.01503
 30 Cu   -0.00383   -0.00711   -0.00980
 31 Cu    0.01991    0.05392   -0.01247
 32 Cu   -0.03828   -0.07147    0.08323
 33 Cu    0.00994    0.11542   -0.13772
 34 Cu   -0.00497   -0.00174   -0.01284
 35 Cu    0.00344    0.02757   -0.06620
 36 N    -0.02937    0.07414   -0.00535
 37 O     0.24165    0.10287    0.07187
 38 C    -0.12328   -0.03997    0.15664
 39 N    -0.42064   -0.29189    0.02165
 40 H    -0.12456   -0.07308   -0.01156
 41 H    -0.01200    0.00346    0.00184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
             CCu    CCu   CCu              
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.578596    3.153599   17.588145    ( 0.0000,  0.0000,  0.0000)
  37 O      4.255378    1.203969   20.270458    ( 0.0000,  0.0000,  0.0000)
  38 C      3.459967    0.484662   19.789571    ( 0.0000,  0.0000,  0.0000)
  39 N      2.629108   -0.156958   19.147878    ( 0.0000,  0.0000,  0.0000)
  40 H      2.120623   -0.943096   19.528300    ( 0.0000,  0.0000,  0.0000)
  41 H      2.530372    3.220736   18.606624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:40:23  -2.89   +inf  -154.292144    4      1      
iter:   2  21:42:30  -3.75  -3.31  -154.290806    3      1      
iter:   3  21:44:38  -4.35  -3.46  -154.290120    3      1      
iter:   4  21:46:45  -4.25  -3.55  -154.288488    3      1      
iter:   5  21:48:51  -4.96  -3.67  -154.288501    2      1      
iter:   6  21:50:58  -5.66  -3.66  -154.288482    2      1      
iter:   7  21:53:05  -5.07  -3.67  -154.288090    3      1      
iter:   8  21:55:12  -4.85  -3.95  -154.288472    3      1      
iter:   9  21:57:18  -5.62  -4.03  -154.288140    3      1      
iter:  10  21:59:25  -5.59  -4.16  -154.287994    3      1      
iter:  11  22:01:32  -5.66  -4.26  -154.287956    3      1      
iter:  12  22:03:39  -6.24  -4.32  -154.287962    2      1      
iter:  13  22:05:46  -6.19  -4.35  -154.288003    3      1      
iter:  14  22:07:53  -6.73  -4.49  -154.288019    2      1      
iter:  15  22:10:00  -6.88  -4.52  -154.288005    2      1      
iter:  16  22:12:07  -7.40  -4.67  -154.288007    2      1      

Converged after 16 iterations.

Dipole moment: (-11.142063, -7.013963, 0.362588) |e|*Ang

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

Kinetic:       -450.608820
Potential:     +327.540622
External:        +0.000000
XC:             -37.970389
Entropy (-ST):   -0.327990
Local:           +6.914575
--------------------------
Free energy:   -154.452002
Extrapolated:  -154.288007

Fermi level: -4.23749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.96968    0.22208
  0   208     -4.55226    0.21307
  0   209     -4.53927    0.21186
  0   210     -4.48585    0.20511

  1   207     -4.57484    0.42972
  1   208     -4.34092    0.32788
  1   209     -4.29321    0.28258
  1   210     -3.97215    0.02923



Forces in eV/Ang:
  0 Cu   -0.00999    0.00942    0.04901
  1 Cu   -0.04218    0.01072   -0.15490
  2 Cu    0.01124    0.00534    0.00006
  3 Cu   -0.03205    0.01162   -0.02516
  4 Cu   -0.04340    0.05863   -0.00619
  5 Cu    0.04404   -0.10005   -0.11692
  6 Cu   -0.00062    0.00264    0.00637
  7 Cu    0.00409   -0.00363    0.02244
  8 Cu    0.06819   -0.06103   -0.00405
  9 Cu   -0.08460    0.09750   -0.13334
 10 Cu    0.01130    0.00142    0.01220
 11 Cu   -0.03286   -0.05124   -0.07968
 12 Cu    0.08501   -0.03000   -0.00998
 13 Cu    0.00823    0.09507    0.00806
 14 Cu    0.00247   -0.01663    0.02538
 15 Cu   -0.01422   -0.01023    0.11298
 16 Cu    0.03780    0.06868    0.07132
 17 Cu    0.04524   -0.00232   -0.00839
 18 Cu    0.00670   -0.00377   -0.00483
 19 Cu   -0.05348    0.02355   -0.01331
 20 Cu   -0.02967    0.01440    0.04127
 21 Cu    0.11605    0.08217   -0.07308
 22 Cu   -0.00939    0.00344    0.01731
 23 Cu    0.02844   -0.05332   -0.05825
 24 Cu   -0.07489    0.01088   -0.00066
 25 Cu    0.06753   -0.00102    0.01055
 26 Cu   -0.01492   -0.00322    0.00766
 27 Cu    0.05658    0.02052   -0.06106
 28 Cu    0.00580   -0.00159    0.11359
 29 Cu   -0.00972    0.00527    0.01517
 30 Cu   -0.00344   -0.00748   -0.00971
 31 Cu    0.02630    0.05541   -0.01740
 32 Cu   -0.03839   -0.07175    0.08392
 33 Cu    0.01007    0.11523   -0.13734
 34 Cu   -0.00437   -0.00197   -0.01271
 35 Cu    0.00394    0.02877   -0.07346
 36 N    -0.02822    0.09882    0.01659
 37 O     0.22039    0.13852    0.06943
 38 C    -0.45733   -0.27840   -0.02788
 39 N    -0.07696   -0.13227    0.16876
 40 H    -0.09657   -0.08130    0.02234
 41 H    -0.00895   -0.00782    0.00747

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
              Cu    CCu   CCu              
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.578288    3.154176   17.586851    ( 0.0000,  0.0000,  0.0000)
  37 O      4.247764    1.216461   20.266648    ( 0.0000,  0.0000,  0.0000)
  38 C      3.452147    0.487371   19.789648    ( 0.0000,  0.0000,  0.0000)
  39 N      2.618077   -0.151731   19.151802    ( 0.0000,  0.0000,  0.0000)
  40 H      2.124229   -0.958085   19.516143    ( 0.0000,  0.0000,  0.0000)
  41 H      2.523124    3.223374   18.604611    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:36  -2.83   +inf  -154.295206    4      1      
iter:   2  22:27:43  -3.71  -3.32  -154.294220    3      1      
iter:   3  22:29:50  -4.30  -3.43  -154.293131    3      1      
iter:   4  22:31:56  -4.20  -3.53  -154.291336    4      1      
iter:   5  22:34:03  -4.87  -3.61  -154.291349    3      1      
iter:   6  22:36:10  -5.59  -3.60  -154.291143    3      1      
iter:   7  22:38:17  -4.63  -3.69  -154.291075    3      1      
iter:   8  22:40:24  -5.28  -3.88  -154.290941    3      1      
iter:   9  22:42:30  -5.38  -3.96  -154.290823    2      1      
iter:  10  22:44:39  -5.72  -4.09  -154.290662    3      1      
iter:  11  22:46:46  -6.11  -4.19  -154.290594    2      1      
iter:  12  22:48:53  -5.57  -4.22  -154.290498    2      1      
iter:  13  22:50:59  -5.89  -4.30  -154.290539    3      1      
iter:  14  22:53:06  -6.59  -4.40  -154.290542    2      1      
iter:  15  22:55:12  -6.25  -4.48  -154.290564    3      1      
iter:  16  22:57:19  -6.80  -4.55  -154.290558    2      1      
iter:  17  22:59:22  -7.53  -4.67  -154.290556    2      1      

Converged after 17 iterations.

Dipole moment: (-11.031145, -7.215738, 0.350417) |e|*Ang

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

Kinetic:       -451.305866
Potential:     +328.117057
External:        +0.000000
XC:             -37.840872
Entropy (-ST):   -0.327923
Local:           +6.903087
--------------------------
Free energy:   -154.454517
Extrapolated:  -154.290556

Fermi level: -4.25040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.98273    0.22208
  0   208     -4.56501    0.21306
  0   209     -4.55230    0.21187
  0   210     -4.49909    0.20516

  1   207     -4.58802    0.42976
  1   208     -4.35415    0.32816
  1   209     -4.30596    0.28242
  1   210     -3.98473    0.02914



Forces in eV/Ang:
  0 Cu   -0.01006    0.00943    0.04979
  1 Cu   -0.04236    0.01088   -0.15505
  2 Cu    0.00980    0.00474    0.00024
  3 Cu   -0.03324    0.01164   -0.02347
  4 Cu   -0.04331    0.05854   -0.00543
  5 Cu    0.04415   -0.10039   -0.11699
  6 Cu   -0.00054    0.00253    0.00694
  7 Cu    0.00354   -0.00319    0.02344
  8 Cu    0.06823   -0.06092   -0.00328
  9 Cu   -0.08460    0.09761   -0.13356
 10 Cu    0.01110    0.00129    0.01178
 11 Cu   -0.02863   -0.05017   -0.07765
 12 Cu    0.08502   -0.03008   -0.00920
 13 Cu    0.00837    0.09507    0.00783
 14 Cu    0.00344   -0.01741    0.02399
 15 Cu   -0.01288   -0.01297    0.11053
 16 Cu    0.03771    0.06870    0.07205
 17 Cu    0.04519   -0.00218   -0.00867
 18 Cu    0.00594   -0.00274   -0.00531
 19 Cu   -0.05916    0.02097   -0.01872
 20 Cu   -0.02966    0.01447    0.04208
 21 Cu    0.11640    0.08225   -0.07303
 22 Cu   -0.00859    0.00367    0.01866
 23 Cu    0.02743   -0.05115   -0.05589
 24 Cu   -0.07483    0.01079    0.00005
 25 Cu    0.06754   -0.00109    0.01025
 26 Cu   -0.01470   -0.00399    0.00966
 27 Cu    0.05488    0.01942   -0.05918
 28 Cu    0.00580   -0.00164    0.11427
 29 Cu   -0.00973    0.00508    0.01462
 30 Cu   -0.00245   -0.00747   -0.01056
 31 Cu    0.02850    0.05279   -0.01460
 32 Cu   -0.03848   -0.07163    0.08455
 33 Cu    0.00975    0.11526   -0.13770
 34 Cu   -0.00513   -0.00074   -0.01145
 35 Cu    0.00251    0.04105   -0.08174
 36 N    -0.03672    0.09305    0.03364
 37 O    -0.11481   -0.11941   -0.14408
 38 C    -0.15208    0.00239    0.14635
 39 N    -0.09233   -0.34961    0.19665
 40 H    -0.00404    0.00823   -0.01672
 41 H     0.00004   -0.02203    0.01740

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
              Cu    CCu   CCu              
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.577292    3.156180   17.585917    ( 0.0000,  0.0000,  0.0000)
  37 O      4.236480    1.229380   20.260005    ( 0.0000,  0.0000,  0.0000)
  38 C      3.441809    0.491796   19.791575    ( 0.0000,  0.0000,  0.0000)
  39 N      2.605818   -0.149975   19.157441    ( 0.0000,  0.0000,  0.0000)
  40 H      2.130018   -0.974190   19.501909    ( 0.0000,  0.0000,  0.0000)
  41 H      2.515011    3.225966   18.602594    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:14  -2.70   +inf  -154.295802    3      1      
iter:   2  23:17:21  -3.60  -3.54  -154.296090    2      1      
iter:   3  23:19:28  -4.21  -3.56  -154.295730    2      1      
iter:   4  23:21:35  -4.24  -3.59  -154.294472    3      1      
iter:   5  23:23:42  -4.53  -3.69  -154.294713    3      1      
iter:   6  23:25:48  -4.82  -3.67  -154.294139    3      1      
iter:   7  23:27:55  -5.15  -3.95  -154.294082    2      1      
iter:   8  23:30:02  -5.00  -4.03  -154.294128    3      1      
iter:   9  23:32:08  -5.52  -4.16  -154.294194    2      1      
iter:  10  23:34:15  -6.16  -4.13  -154.294022    3      1      
iter:  11  23:36:22  -5.86  -4.21  -154.293889    2      1      
iter:  12  23:38:29  -6.46  -4.37  -154.293899    2      1      
iter:  13  23:40:36  -6.70  -4.59  -154.293903    2      1      
iter:  14  23:42:43  -6.64  -4.59  -154.293906    2      1      
iter:  15  23:44:49  -6.55  -4.70  -154.293963    2      1      
iter:  16  23:46:56  -7.10  -4.89  -154.293969    2      1      
iter:  17  23:49:02  -7.66  -4.84  -154.293955    2      1      

Converged after 17 iterations.

Dipole moment: (-11.010437, -7.249484, 0.341638) |e|*Ang

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

Kinetic:       -451.374797
Potential:     +328.179641
External:        +0.000000
XC:             -37.825072
Entropy (-ST):   -0.327811
Local:           +6.890178
--------------------------
Free energy:   -154.457861
Extrapolated:  -154.293955

Fermi level: -4.25908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.99149    0.22208
  0   208     -4.57391    0.21308
  0   209     -4.56127    0.21190
  0   210     -4.50846    0.20527

  1   207     -4.59700    0.42980
  1   208     -4.36351    0.32875
  1   209     -4.31421    0.28197
  1   210     -3.99314    0.02907



Forces in eV/Ang:
  0 Cu   -0.00986    0.00935    0.05012
  1 Cu   -0.04237    0.01115   -0.15381
  2 Cu    0.01048    0.00430   -0.00355
  3 Cu   -0.03214    0.01055   -0.02133
  4 Cu   -0.04328    0.05893   -0.00536
  5 Cu    0.04442   -0.10058   -0.11566
  6 Cu   -0.00057    0.00204    0.00389
  7 Cu    0.00321   -0.00209    0.02671
  8 Cu    0.06871   -0.06079   -0.00340
  9 Cu   -0.08472    0.09745   -0.13268
 10 Cu    0.00978    0.00186    0.00959
 11 Cu   -0.02784   -0.04936   -0.07564
 12 Cu    0.08518   -0.03048   -0.00952
 13 Cu    0.00829    0.09521    0.00851
 14 Cu    0.00291   -0.01576    0.02277
 15 Cu   -0.01216   -0.01253    0.10874
 16 Cu    0.03749    0.06861    0.07176
 17 Cu    0.04507   -0.00196   -0.00753
 18 Cu    0.00750   -0.00364   -0.00668
 19 Cu   -0.05709    0.02171   -0.02031
 20 Cu   -0.03008    0.01475    0.04194
 21 Cu    0.11677    0.08185   -0.07180
 22 Cu   -0.00834    0.00370    0.01679
 23 Cu    0.02801   -0.05005   -0.05186
 24 Cu   -0.07526    0.01055   -0.00012
 25 Cu    0.06771   -0.00098    0.01045
 26 Cu   -0.01520   -0.00349    0.00733
 27 Cu    0.05226    0.01832   -0.05534
 28 Cu    0.00597   -0.00184    0.11375
 29 Cu   -0.00979    0.00519    0.01524
 30 Cu   -0.00370   -0.00754   -0.01233
 31 Cu    0.02118    0.05519   -0.00642
 32 Cu   -0.03859   -0.07138    0.08437
 33 Cu    0.00965    0.11491   -0.13660
 34 Cu   -0.00417   -0.00141   -0.01465
 35 Cu    0.00212    0.05501   -0.08994
 36 N    -0.03605    0.06051    0.02939
 37 O    -0.17862   -0.18812   -0.09010
 38 C    -0.15871   -0.01657    0.10631
 39 N     0.04111   -0.33216    0.24162
 40 H     0.00871   -0.03185    0.02481
 41 H     0.00701   -0.03126    0.04380

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                                           
              Cu    CCu   CCu              
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575938    3.158651   17.585183    ( 0.0000,  0.0000,  0.0000)
  37 O      4.224506    1.242621   20.254259    ( 0.0000,  0.0000,  0.0000)
  38 C      3.427549    0.494734   19.792573    ( 0.0000,  0.0000,  0.0000)
  39 N      2.596105   -0.149662   19.164734    ( 0.0000,  0.0000,  0.0000)
  40 H      2.137285   -0.990548   19.487854    ( 0.0000,  0.0000,  0.0000)
  41 H      2.506991    3.228258   18.601109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.65   +inf  -154.300068    3      1      
iter:   2  00:04:34  -3.54  -3.41  -154.300225    2      1      
iter:   3  00:06:41  -4.02  -3.44  -154.298578    3      1      
iter:   4  00:08:48  -4.24  -3.59  -154.297916    3      1      
iter:   5  00:10:55  -4.88  -3.61  -154.297785    2      1      
iter:   6  00:13:01  -5.03  -3.63  -154.297396    3      1      
iter:   7  00:15:08  -4.93  -3.75  -154.297253    3      1      
iter:   8  00:17:15  -4.99  -3.80  -154.296849    3      1      
iter:   9  00:19:22  -5.49  -4.22  -154.296855    2      1      
iter:  10  00:21:28  -6.07  -4.25  -154.296858    2      1      
iter:  11  00:23:36  -5.85  -4.33  -154.296932    2      1      
iter:  12  00:25:42  -6.20  -4.31  -154.296963    2      1      
iter:  13  00:27:49  -6.60  -4.41  -154.296955    2      1      
iter:  14  00:29:56  -6.76  -4.51  -154.296915    2      1      
iter:  15  00:31:59  -6.97  -4.63  -154.296899    2      1      
iter:  16  00:34:01  -7.15  -4.68  -154.296904    2      1      
iter:  17  00:36:04  -7.53  -4.85  -154.296901    2      1      

Converged after 17 iterations.

Dipole moment: (-11.035111, -7.221284, 0.324827) |e|*Ang

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

Kinetic:       -451.345656
Potential:     +328.177466
External:        +0.000000
XC:             -37.833227
Entropy (-ST):   -0.327757
Local:           +6.868395
--------------------------
Free energy:   -154.460780
Extrapolated:  -154.296901

Fermi level: -4.27770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.01030    0.22208
  0   208     -4.59247    0.21307
  0   209     -4.58013    0.21192
  0   210     -4.52773    0.20537

  1   207     -4.61604    0.42986
  1   208     -4.38284    0.32935
  1   209     -4.33237    0.28150
  1   210     -4.01158    0.02902



Forces in eV/Ang:
  0 Cu   -0.00980    0.00942    0.04828
  1 Cu   -0.04227    0.01119   -0.15401
  2 Cu    0.00967    0.00403   -0.00402
  3 Cu   -0.03238    0.01125   -0.02163
  4 Cu   -0.04329    0.05895   -0.00700
  5 Cu    0.04444   -0.10076   -0.11608
  6 Cu   -0.00096    0.00138    0.00313
  7 Cu    0.00235   -0.00131    0.02711
  8 Cu    0.06880   -0.06082   -0.00518
  9 Cu   -0.08464    0.09761   -0.13272
 10 Cu    0.00920    0.00184    0.00760
 11 Cu   -0.02653   -0.05075   -0.07512
 12 Cu    0.08528   -0.03044   -0.01129
 13 Cu    0.00837    0.09508    0.00830
 14 Cu    0.00381   -0.01539    0.02169
 15 Cu   -0.01168   -0.01155    0.09973
 16 Cu    0.03749    0.06860    0.06998
 17 Cu    0.04511   -0.00193   -0.00828
 18 Cu    0.00736   -0.00364   -0.00785
 19 Cu   -0.05723    0.02164   -0.02308
 20 Cu   -0.03012    0.01479    0.04030
 21 Cu    0.11687    0.08201   -0.07223
 22 Cu   -0.00789    0.00413    0.01528
 23 Cu    0.02821   -0.05064   -0.04980
 24 Cu   -0.07543    0.01057   -0.00184
 25 Cu    0.06761   -0.00101    0.00998
 26 Cu   -0.01530   -0.00324    0.00779
 27 Cu    0.05093    0.01917   -0.05552
 28 Cu    0.00597   -0.00194    0.11199
 29 Cu   -0.00975    0.00504    0.01453
 30 Cu   -0.00299   -0.00822   -0.01250
 31 Cu    0.01270    0.05960    0.00117
 32 Cu   -0.03867   -0.07143    0.08253
 33 Cu    0.00949    0.11485   -0.13738
 34 Cu   -0.00410   -0.00082   -0.01489
 35 Cu    0.00285    0.07205   -0.10116
 36 N    -0.02421    0.00859    0.03157
 37 O    -0.63569   -0.42264   -0.27700
 38 C     0.39659    0.42265    0.39776
 39 N    -0.10883   -0.51261    0.08342
 40 H     0.01424   -0.05778    0.04090
 41 H     0.01910   -0.04202    0.05899

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                           Cu              
              Cu    CCu   Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu    Cu           
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu    Cu     Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574558    3.160907   17.584591    ( 0.0000,  0.0000,  0.0000)
  37 O      4.208605    1.253695   20.247259    ( 0.0000,  0.0000,  0.0000)
  38 C      3.416466    0.500623   19.795887    ( 0.0000,  0.0000,  0.0000)
  39 N      2.585727   -0.152067   19.171647    ( 0.0000,  0.0000,  0.0000)
  40 H      2.144866   -1.007014   19.474141    ( 0.0000,  0.0000,  0.0000)
  41 H      2.499209    3.230308   18.599981    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.62   +inf  -154.313250    4      1      
iter:   2  00:47:35  -3.50  -3.17  -154.310266    3      1      
iter:   3  00:49:42  -4.10  -3.33  -154.308431    3      1      
iter:   4  00:51:49  -4.09  -3.45  -154.306751    4      1      
iter:   5  00:53:56  -4.81  -3.52  -154.306770    2      1      
iter:   6  00:56:03  -5.59  -3.51  -154.306452    3      1      
iter:   7  00:58:09  -4.60  -3.59  -154.305663    3      1      
iter:   8  01:00:16  -5.23  -3.84  -154.305595    3      1      
iter:   9  01:02:23  -5.21  -3.84  -154.305378    2      1      
iter:  10  01:04:29  -5.41  -3.99  -154.305284    3      1      
iter:  11  01:06:37  -6.12  -4.09  -154.305275    2      1      
iter:  12  01:08:44  -5.68  -4.11  -154.305280    2      1      
iter:  13  01:10:50  -5.55  -4.21  -154.305436    3      1      
iter:  14  01:12:57  -6.40  -4.26  -154.305403    2      1      
iter:  15  01:15:04  -6.32  -4.36  -154.305291    3      1      
iter:  16  01:17:11  -6.54  -4.42  -154.305264    2      1      
iter:  17  01:19:17  -7.27  -4.52  -154.305265    2      1      
iter:  18  01:21:24  -6.90  -4.52  -154.305239    2      1      
iter:  19  01:23:27  -7.94  -4.54  -154.305243    2      1      

Converged after 19 iterations.

Dipole moment: (-11.125362, -7.049866, 0.321967) |e|*Ang

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

Kinetic:       -450.800913
Potential:     +327.750680
External:        +0.000000
XC:             -37.933515
Entropy (-ST):   -0.327764
Local:           +6.842387
--------------------------
Free energy:   -154.469125
Extrapolated:  -154.305243

Fermi level: -4.28074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.01338    0.22208
  0   208     -4.59538    0.21306
  0   209     -4.58328    0.21194
  0   210     -4.53105    0.20541

  1   207     -4.61925    0.42988
  1   208     -4.38637    0.32977
  1   209     -4.33516    0.28124
  1   210     -4.01457    0.02901



Forces in eV/Ang:
  0 Cu   -0.00969    0.00948    0.04474
  1 Cu   -0.04237    0.01114   -0.15610
  2 Cu    0.01028    0.00300   -0.00395
  3 Cu   -0.02881    0.00921   -0.01579
  4 Cu   -0.04327    0.05904   -0.01032
  5 Cu    0.04440   -0.10085   -0.11814
  6 Cu   -0.00084    0.00244    0.00346
  7 Cu    0.00211    0.00018    0.03351
  8 Cu    0.06914   -0.06077   -0.00872
  9 Cu   -0.08463    0.09761   -0.13476
 10 Cu    0.00887    0.00196    0.00969
 11 Cu   -0.02452   -0.04727   -0.07101
 12 Cu    0.08540   -0.03074   -0.01496
 13 Cu    0.00845    0.09479    0.00589
 14 Cu    0.00343   -0.01573    0.02340
 15 Cu   -0.01186   -0.01201    0.10502
 16 Cu    0.03723    0.06854    0.06645
 17 Cu    0.04504   -0.00174   -0.01043
 18 Cu    0.00755   -0.00322   -0.00782
 19 Cu   -0.05714    0.01686   -0.02285
 20 Cu   -0.03040    0.01493    0.03689
 21 Cu    0.11707    0.08210   -0.07442
 22 Cu   -0.00823    0.00371    0.01606
 23 Cu    0.02516   -0.04713   -0.04348
 24 Cu   -0.07566    0.01058   -0.00536
 25 Cu    0.06769   -0.00122    0.00727
 26 Cu   -0.01585   -0.00356    0.00675
 27 Cu    0.04677    0.01801   -0.04461
 28 Cu    0.00620   -0.00214    0.10856
 29 Cu   -0.00958    0.00517    0.01188
 30 Cu   -0.00310   -0.00740   -0.01185
 31 Cu    0.00329    0.06175    0.01661
 32 Cu   -0.03876   -0.07127    0.07886
 33 Cu    0.00934    0.11488   -0.13980
 34 Cu   -0.00346   -0.00125   -0.01424
 35 Cu    0.00579    0.09055   -0.10810
 36 N     0.01030   -0.05670    0.03908
 37 O    -0.45661   -0.16688   -0.11394
 38 C     0.04501    0.04812    0.13936
 39 N     0.18313   -0.29210    0.15074
 40 H     0.00426   -0.12493    0.10443
 41 H     0.03140   -0.04703    0.06342

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                         Cu                
            CCu   CCu   Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.573513    3.162313   17.584509    ( 0.0000,  0.0000,  0.0000)
  37 O      4.189988    1.265887   20.240670    ( 0.0000,  0.0000,  0.0000)
  38 C      3.402807    0.504290   19.798563    ( 0.0000,  0.0000,  0.0000)
  39 N      2.579030   -0.156396   19.179938    ( 0.0000,  0.0000,  0.0000)
  40 H      2.153282   -1.024134   19.461672    ( 0.0000,  0.0000,  0.0000)
  41 H      2.492029    3.231823   18.599488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:34:46  -2.55   +inf  -154.320714    4      1      
iter:   2  01:36:53  -3.43  -3.11  -154.316378    3      1      
iter:   3  01:39:00  -4.02  -3.29  -154.314019    3      1      
iter:   4  01:41:07  -4.06  -3.43  -154.312199    4      1      
iter:   5  01:43:13  -4.77  -3.49  -154.312252    2      1      
iter:   6  01:45:20  -5.51  -3.48  -154.312016    3      1      
iter:   7  01:47:27  -4.19  -3.53  -154.311110    3      1      
iter:   8  01:49:33  -5.16  -3.76  -154.310970    3      1      
iter:   9  01:51:40  -5.41  -3.77  -154.310679    3      1      
iter:  10  01:53:47  -4.90  -3.81  -154.310418    3      1      
iter:  11  01:55:54  -5.62  -3.85  -154.310422    3      1      
iter:  12  01:58:02  -5.41  -3.90  -154.310412    3      1      
iter:  13  02:00:09  -5.47  -4.05  -154.310572    3      1      
iter:  14  02:02:16  -6.28  -4.13  -154.310377    3      1      
iter:  15  02:04:22  -6.36  -4.23  -154.310302    2      1      
iter:  16  02:06:25  -5.89  -4.22  -154.310223    2      1      
iter:  17  02:08:28  -6.16  -4.26  -154.310178    2      1      
iter:  18  02:10:31  -7.02  -4.31  -154.310180    2      1      
iter:  19  02:12:33  -7.17  -4.31  -154.310188    2      1      
iter:  20  02:14:36  -6.40  -4.32  -154.310178    2      1      
iter:  21  02:16:39  -6.66  -4.45  -154.310195    2      1      
iter:  22  02:18:41  -7.11  -4.59  -154.310191    2      1      
iter:  23  02:20:44  -7.02  -4.71  -154.310191    2      1      
iter:  24  02:22:46  -7.19  -4.81  -154.310205    2      1      
iter:  25  02:24:48  -7.76  -4.92  -154.310208    2      1      

Converged after 25 iterations.

Dipole moment: (-11.262049, -6.811839, 0.313039) |e|*Ang

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

Kinetic:       -450.712689
Potential:     +327.762561
External:        +0.000000
XC:             -38.012220
Entropy (-ST):   -0.327746
Local:           +6.816013
--------------------------
Free energy:   -154.474081
Extrapolated:  -154.310208

Fermi level: -4.29007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.02301    0.22208
  0   208     -4.60461    0.21305
  0   209     -4.59265    0.21194
  0   210     -4.54074    0.20547

  1   207     -4.62883    0.42992
  1   208     -4.39612    0.33013
  1   209     -4.34436    0.28111
  1   210     -4.02381    0.02898



Forces in eV/Ang:
  0 Cu   -0.00983    0.00954    0.04931
  1 Cu   -0.04235    0.01121   -0.15391
  2 Cu    0.00901    0.00263   -0.00352
  3 Cu   -0.03052    0.01063   -0.02072
  4 Cu   -0.04328    0.05898   -0.00612
  5 Cu    0.04441   -0.10111   -0.11560
  6 Cu   -0.00123    0.00189    0.00357
  7 Cu    0.00018   -0.00133    0.02863
  8 Cu    0.06902   -0.06084   -0.00432
  9 Cu   -0.08451    0.09771   -0.13257
 10 Cu    0.00857    0.00185    0.00850
 11 Cu   -0.02319   -0.04858   -0.07512
 12 Cu    0.08555   -0.03046   -0.01064
 13 Cu    0.00863    0.09479    0.00797
 14 Cu    0.00406   -0.01625    0.02239
 15 Cu   -0.00954   -0.01167    0.09428
 16 Cu    0.03749    0.06860    0.07073
 17 Cu    0.04505   -0.00177   -0.00826
 18 Cu    0.00656   -0.00301   -0.00888
 19 Cu   -0.05511    0.01692   -0.03296
 20 Cu   -0.03022    0.01498    0.04128
 21 Cu    0.11710    0.08220   -0.07203
 22 Cu   -0.00821    0.00402    0.01592
 23 Cu    0.02499   -0.04616   -0.04652
 24 Cu   -0.07573    0.01054   -0.00106
 25 Cu    0.06757   -0.00102    0.00968
 26 Cu   -0.01530   -0.00340    0.00870
 27 Cu    0.04527    0.02034   -0.04963
 28 Cu    0.00592   -0.00216    0.11260
 29 Cu   -0.00950    0.00484    0.01385
 30 Cu   -0.00164   -0.00757   -0.01227
 31 Cu   -0.00255    0.06351    0.01502
 32 Cu   -0.03883   -0.07144    0.08335
 33 Cu    0.00932    0.11486   -0.13787
 34 Cu   -0.00328   -0.00006   -0.01429
 35 Cu    0.00578    0.09619   -0.11886
 36 N     0.02007   -0.09076    0.02469
 37 O    -0.22356   -0.18258   -0.04357
 38 C     0.10902    0.05350    0.14377
 39 N     0.10681   -0.36132   -0.00945
 40 H    -0.01867   -0.14301    0.13778
 41 H     0.04106   -0.04817    0.06069

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                         Cu                
            CCu   CCu   Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.572577    3.163129   17.584643    ( 0.0000,  0.0000,  0.0000)
  37 O      4.171348    1.276625   20.234680    ( 0.0000,  0.0000,  0.0000)
  38 C      3.389957    0.508917   19.802114    ( 0.0000,  0.0000,  0.0000)
  39 N      2.574472   -0.164620   19.185821    ( 0.0000,  0.0000,  0.0000)
  40 H      2.162982   -1.040389   19.450879    ( 0.0000,  0.0000,  0.0000)
  41 H      2.486039    3.232760   18.599626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:07  -2.57   +inf  -154.326335    4      1      
iter:   2  02:32:14  -3.44  -3.10  -154.321323    3      1      
iter:   3  02:34:21  -4.03  -3.28  -154.319234    3      1      
iter:   4  02:36:29  -4.05  -3.39  -154.316837    4      1      
iter:   5  02:38:36  -4.76  -3.52  -154.316844    2      1      
iter:   6  02:40:43  -5.51  -3.51  -154.316591    3      1      
iter:   7  02:42:50  -4.56  -3.59  -154.315539    3      1      
iter:   8  02:44:56  -5.22  -3.84  -154.315472    2      1      
iter:   9  02:47:03  -5.12  -3.84  -154.315232    2      1      
iter:  10  02:49:10  -5.47  -4.01  -154.315193    3      1      
iter:  11  02:51:17  -6.22  -4.05  -154.315185    2      1      
iter:  12  02:53:24  -5.86  -4.08  -154.315159    3      1      
iter:  13  02:55:31  -5.67  -4.28  -154.315218    3      1      
iter:  14  02:57:38  -6.43  -4.32  -154.315207    2      1      
iter:  15  02:59:46  -6.57  -4.29  -154.315135    2      1      
iter:  16  03:01:53  -6.48  -4.39  -154.315104    2      1      
iter:  17  03:04:00  -6.97  -4.52  -154.315100    2      1      
iter:  18  03:06:07  -6.68  -4.56  -154.315112    3      1      
iter:  19  03:08:10  -7.32  -4.68  -154.315118    2      1      
iter:  20  03:10:13  -7.69  -4.72  -154.315122    2      1      

Converged after 20 iterations.

Dipole moment: (-11.482292, -6.419142, 0.309219) |e|*Ang

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

Kinetic:       -450.159121
Potential:     +327.341264
External:        +0.000000
XC:             -38.131418
Entropy (-ST):   -0.327751
Local:           +6.798029
--------------------------
Free energy:   -154.478997
Extrapolated:  -154.315122

Fermi level: -4.29466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.02759    0.22208
  0   208     -4.60899    0.21303
  0   209     -4.59729    0.21194
  0   210     -4.54549    0.20549

  1   207     -4.63353    0.42993
  1   208     -4.40094    0.33032
  1   209     -4.34887    0.28103
  1   210     -4.02843    0.02899



Forces in eV/Ang:
  0 Cu   -0.00972    0.00957    0.04648
  1 Cu   -0.04239    0.01122   -0.15479
  2 Cu    0.00905    0.00253   -0.00428
  3 Cu   -0.02837    0.01033   -0.01709
  4 Cu   -0.04324    0.05910   -0.00883
  5 Cu    0.04438   -0.10115   -0.11640
  6 Cu   -0.00097    0.00205    0.00257
  7 Cu   -0.00026   -0.00003    0.03240
  8 Cu    0.06919   -0.06083   -0.00725
  9 Cu   -0.08455    0.09762   -0.13347
 10 Cu    0.00826    0.00183    0.00791
 11 Cu   -0.02208   -0.04783   -0.07194
 12 Cu    0.08560   -0.03064   -0.01367
 13 Cu    0.00865    0.09468    0.00675
 14 Cu    0.00402   -0.01561    0.02279
 15 Cu   -0.00901   -0.01144    0.09881
 16 Cu    0.03736    0.06861    0.06797
 17 Cu    0.04500   -0.00162   -0.00932
 18 Cu    0.00698   -0.00308   -0.00885
 19 Cu   -0.05575    0.01523   -0.02947
 20 Cu   -0.03038    0.01505    0.03843
 21 Cu    0.11723    0.08216   -0.07291
 22 Cu   -0.00815    0.00359    0.01524
 23 Cu    0.02509   -0.04536   -0.04162
 24 Cu   -0.07589    0.01049   -0.00395
 25 Cu    0.06760   -0.00104    0.00881
 26 Cu   -0.01551   -0.00321    0.00850
 27 Cu    0.04205    0.02013   -0.04245
 28 Cu    0.00601   -0.00220    0.10980
 29 Cu   -0.00937    0.00498    0.01261
 30 Cu   -0.00214   -0.00761   -0.01233
 31 Cu   -0.00759    0.06384    0.02802
 32 Cu   -0.03889   -0.07142    0.08041
 33 Cu    0.00928    0.11477   -0.13883
 34 Cu   -0.00307   -0.00023   -0.01467
 35 Cu    0.00526    0.10014   -0.11654
 36 N     0.02884   -0.11260    0.03857
 37 O    -0.14192   -0.01532    0.09080
 38 C    -0.13056   -0.21773   -0.03938
 39 N     0.19123   -0.18102    0.02385
 40 H    -0.07530   -0.27075    0.18820
 41 H     0.04638   -0.04813    0.04445

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                         Cu                
            CCu   CCu   Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.571784    3.163596   17.584785    ( 0.0000,  0.0000,  0.0000)
  37 O      4.152855    1.288240   20.229377    ( 0.0000,  0.0000,  0.0000)
  38 C      3.376408    0.512456   19.804706    ( 0.0000,  0.0000,  0.0000)
  39 N      2.569900   -0.171729   19.191766    ( 0.0000,  0.0000,  0.0000)
  40 H      2.172438   -1.057550   19.440039    ( 0.0000,  0.0000,  0.0000)
  41 H      2.479996    3.233811   18.599584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:20  -2.58   +inf  -154.321110    4      1      
iter:   2  03:19:27  -3.46  -3.22  -154.319181    3      1      
iter:   3  03:21:34  -4.07  -3.41  -154.318375    3      1      
iter:   4  03:23:42  -4.19  -3.51  -154.317165    4      1      
iter:   5  03:25:49  -4.73  -3.56  -154.317167    3      1      
iter:   6  03:27:56  -4.97  -3.53  -154.316534    3      1      
iter:   7  03:30:03  -4.71  -3.84  -154.316436    3      1      
iter:   8  03:32:09  -5.14  -3.85  -154.316122    3      1      
iter:   9  03:34:16  -5.42  -4.07  -154.316131    3      1      
iter:  10  03:36:23  -6.10  -4.18  -154.316127    2      1      
iter:  11  03:38:29  -6.22  -4.23  -154.316146    2      1      
iter:  12  03:40:36  -5.75  -4.22  -154.316218    3      1      
iter:  13  03:42:43  -6.14  -4.26  -154.316225    2      1      
iter:  14  03:44:50  -6.24  -4.33  -154.316144    3      1      
iter:  15  03:46:57  -6.69  -4.55  -154.316113    2      1      
iter:  16  03:48:59  -6.62  -4.59  -154.316084    2      1      
iter:  17  03:51:02  -6.72  -4.69  -154.316078    2      1      
iter:  18  03:53:05  -7.40  -4.76  -154.316092    2      1      
iter:  19  03:55:08  -6.97  -4.83  -154.316115    2      1      
iter:  20  03:57:09  -7.93  -4.95  -154.316115    2      1      

Converged after 20 iterations.

Dipole moment: (-11.660201, -6.109631, 0.302783) |e|*Ang

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

Kinetic:       -450.256535
Potential:     +327.472032
External:        +0.000000
XC:             -38.156303
Entropy (-ST):   -0.327707
Local:           +6.788544
--------------------------
Free energy:   -154.479969
Extrapolated:  -154.316115

Fermi level: -4.30132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.03441    0.22208
  0   208     -4.61536    0.21301
  0   209     -4.60389    0.21194
  0   210     -4.55232    0.20552

  1   207     -4.64041    0.42996
  1   208     -4.40773    0.33043
  1   209     -4.35548    0.28097
  1   210     -4.03497    0.02896



Forces in eV/Ang:
  0 Cu   -0.00975    0.00961    0.04879
  1 Cu   -0.04231    0.01137   -0.15364
  2 Cu    0.00862    0.00224   -0.00448
  3 Cu   -0.02954    0.01073   -0.01877
  4 Cu   -0.04325    0.05909   -0.00657
  5 Cu    0.04451   -0.10127   -0.11520
  6 Cu   -0.00114    0.00198    0.00218
  7 Cu   -0.00101   -0.00050    0.03072
  8 Cu    0.06922   -0.06084   -0.00494
  9 Cu   -0.08455    0.09769   -0.13224
 10 Cu    0.00806    0.00175    0.00712
 11 Cu   -0.02201   -0.04884   -0.07429
 12 Cu    0.08567   -0.03061   -0.01134
 13 Cu    0.00860    0.09471    0.00777
 14 Cu    0.00444   -0.01564    0.02189
 15 Cu   -0.00845   -0.01104    0.09355
 16 Cu    0.03739    0.06864    0.07017
 17 Cu    0.04500   -0.00157   -0.00849
 18 Cu    0.00686   -0.00303   -0.00959
 19 Cu   -0.05722    0.01396   -0.03417
 20 Cu   -0.03037    0.01510    0.04079
 21 Cu    0.11738    0.08212   -0.07176
 22 Cu   -0.00813    0.00367    0.01474
 23 Cu    0.02550   -0.04561   -0.04305
 24 Cu   -0.07596    0.01048   -0.00168
 25 Cu    0.06759   -0.00104    0.00981
 26 Cu   -0.01560   -0.00309    0.00906
 27 Cu    0.04215    0.02084   -0.04365
 28 Cu    0.00598   -0.00226    0.11198
 29 Cu   -0.00946    0.00499    0.01349
 30 Cu   -0.00170   -0.00780   -0.01255
 31 Cu   -0.01029    0.06495    0.03082
 32 Cu   -0.03897   -0.07145    0.08259
 33 Cu    0.00918    0.11461   -0.13787
 34 Cu   -0.00292    0.00014   -0.01449
 35 Cu    0.00528    0.10251   -0.12006
 36 N     0.04356   -0.12507    0.04366
 37 O     0.12507   -0.08841    0.15906
 38 C    -0.09844   -0.27275   -0.06703
 39 N     0.15103   -0.09121   -0.04480
 40 H    -0.09122   -0.31040    0.20932
 41 H     0.05870   -0.04817    0.03152

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                         Cu                
            CCu   CCu   Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.571539    3.163034   17.585496    ( 0.0000,  0.0000,  0.0000)
  37 O      4.135972    1.297330   20.226027    ( 0.0000,  0.0000,  0.0000)
  38 C      3.363883    0.515256   19.806714    ( 0.0000,  0.0000,  0.0000)
  39 N      2.568806   -0.179254   19.195519    ( 0.0000,  0.0000,  0.0000)
  40 H      2.183027   -1.073926   19.431535    ( 0.0000,  0.0000,  0.0000)
  41 H      2.475956    3.234322   18.599953    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.68   +inf  -154.320362    4      1      
iter:   2  04:04:34  -3.55  -3.21  -154.317668    3      1      
iter:   3  04:06:41  -4.14  -3.38  -154.316505    3      1      
iter:   4  04:08:48  -4.23  -3.48  -154.315695    3      1      
iter:   5  04:10:54  -4.84  -3.55  -154.315732    3      1      
iter:   6  04:13:01  -4.95  -3.53  -154.314808    3      1      
iter:   7  04:15:08  -4.80  -3.87  -154.314619    3      1      
iter:   8  04:17:15  -5.24  -3.86  -154.314339    3      1      
iter:   9  04:19:22  -5.45  -4.12  -154.314331    2      1      
iter:  10  04:21:29  -6.21  -4.21  -154.314330    2      1      
iter:  11  04:23:36  -6.32  -4.27  -154.314346    2      1      
iter:  12  04:25:42  -5.69  -4.30  -154.314500    3      1      
iter:  13  04:27:49  -6.43  -4.33  -154.314493    2      1      
iter:  14  04:29:56  -6.29  -4.38  -154.314368    3      1      
iter:  15  04:32:03  -6.94  -4.68  -154.314368    2      1      
iter:  16  04:34:10  -6.91  -4.68  -154.314348    2      1      
iter:  17  04:36:17  -6.55  -4.74  -154.314326    2      1      
iter:  18  04:38:23  -7.20  -4.88  -154.314330    2      1      
iter:  19  04:40:25  -7.87  -5.01  -154.314338    2      1      

Converged after 19 iterations.

Dipole moment: (-11.827022, -5.819155, 0.296966) |e|*Ang

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

Kinetic:       -449.869850
Potential:     +327.155392
External:        +0.000000
XC:             -38.230430
Entropy (-ST):   -0.327786
Local:           +6.794443
--------------------------
Free energy:   -154.478231
Extrapolated:  -154.314338

Fermi level: -4.30751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.04054    0.22208
  0   208     -4.62137    0.21299
  0   209     -4.61019    0.21195
  0   210     -4.55869    0.20555

  1   207     -4.64669    0.42998
  1   208     -4.41384    0.33037
  1   209     -4.36172    0.28103
  1   210     -4.04113    0.02895



Forces in eV/Ang:
  0 Cu   -0.00977    0.00963    0.04882
  1 Cu   -0.04240    0.01133   -0.15403
  2 Cu    0.00851    0.00206   -0.00428
  3 Cu   -0.02889    0.01058   -0.02099
  4 Cu   -0.04321    0.05913   -0.00658
  5 Cu    0.04443   -0.10129   -0.11550
  6 Cu   -0.00110    0.00200    0.00204
  7 Cu   -0.00120   -0.00026    0.02813
  8 Cu    0.06932   -0.06082   -0.00505
  9 Cu   -0.08453    0.09766   -0.13252
 10 Cu    0.00779    0.00173    0.00715
 11 Cu   -0.02172   -0.04856   -0.07719
 12 Cu    0.08572   -0.03073   -0.01142
 13 Cu    0.00868    0.09456    0.00721
 14 Cu    0.00449   -0.01554    0.02252
 15 Cu   -0.00780   -0.01073    0.08983
 16 Cu    0.03728    0.06868    0.07007
 17 Cu    0.04493   -0.00146   -0.00907
 18 Cu    0.00691   -0.00305   -0.00904
 19 Cu   -0.05498    0.01451   -0.03598
 20 Cu   -0.03042    0.01514    0.04074
 21 Cu    0.11743    0.08217   -0.07209
 22 Cu   -0.00800    0.00353    0.01469
 23 Cu    0.02569   -0.04491   -0.04481
 24 Cu   -0.07600    0.01042   -0.00173
 25 Cu    0.06763   -0.00107    0.00939
 26 Cu   -0.01564   -0.00303    0.00954
 27 Cu    0.04057    0.02062   -0.04442
 28 Cu    0.00604   -0.00229    0.11183
 29 Cu   -0.00929    0.00504    0.01283
 30 Cu   -0.00166   -0.00785   -0.01177
 31 Cu   -0.01422    0.06562    0.03438
 32 Cu   -0.03905   -0.07138    0.08239
 33 Cu    0.00914    0.11465   -0.13834
 34 Cu   -0.00278    0.00033   -0.01401
 35 Cu    0.00443    0.09289   -0.11650
 36 N     0.04156   -0.11153    0.03728
 37 O     0.21769    0.07828    0.20144
 38 C    -0.02444   -0.22342   -0.05329
 39 N     0.01298   -0.10171   -0.14550
 40 H    -0.08010   -0.29748    0.21450
 41 H     0.06449   -0.04769    0.02825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                         Cu                
            CCu   CCu   Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.571441    3.162146   17.586503    ( 0.0000,  0.0000,  0.0000)
  37 O      4.119436    1.306530   20.223586    ( 0.0000,  0.0000,  0.0000)
  38 C      3.353668    0.519098   19.809597    ( 0.0000,  0.0000,  0.0000)
  39 N      2.567900   -0.188669   19.196939    ( 0.0000,  0.0000,  0.0000)
  40 H      2.193945   -1.089683   19.424924    ( 0.0000,  0.0000,  0.0000)
  41 H      2.473216    3.234373   18.600757    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:45:43  -2.71   +inf  -154.314604    4      1      
iter:   2  04:47:50  -3.58  -3.43  -154.314590    3      1      
iter:   3  04:49:57  -4.16  -3.52  -154.313684    3      1      
iter:   4  04:52:03  -4.28  -3.62  -154.312412    3      1      
iter:   5  04:54:10  -4.91  -3.73  -154.312386    2      1      
iter:   6  04:56:17  -5.63  -3.73  -154.312319    3      1      
iter:   7  04:58:24  -4.86  -3.82  -154.312161    3      1      
iter:   8  05:00:31  -5.25  -3.89  -154.311897    3      1      
iter:   9  05:02:38  -5.40  -4.15  -154.311862    2      1      
iter:  10  05:04:45  -6.26  -4.32  -154.311854    2      1      
iter:  11  05:06:52  -6.81  -4.36  -154.311850    2      1      
iter:  12  05:08:59  -6.49  -4.35  -154.311843    2      1      
iter:  13  05:11:05  -6.23  -4.38  -154.311824    3      1      
iter:  14  05:13:12  -6.79  -4.64  -154.311824    2      1      
iter:  15  05:15:19  -7.47  -4.62  -154.311820    2      1      

Converged after 15 iterations.

Dipole moment: (-12.003447, -5.500964, 0.297709) |e|*Ang

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

Kinetic:       -449.579608
Potential:     +326.887785
External:        +0.000000
XC:             -38.258583
Entropy (-ST):   -0.327904
Local:           +6.802537
--------------------------
Free energy:   -154.475772
Extrapolated:  -154.311820

Fermi level: -4.30718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.03992    0.22208
  0   208     -4.62096    0.21298
  0   209     -4.61000    0.21196
  0   210     -4.55850    0.20557

  1   207     -4.64629    0.42997
  1   208     -4.41339    0.33026
  1   209     -4.36156    0.28119
  1   210     -4.04093    0.02899



Forces in eV/Ang:
  0 Cu   -0.00977    0.00955    0.04706
  1 Cu   -0.04231    0.01161   -0.15544
  2 Cu    0.00999    0.00149   -0.00431
  3 Cu   -0.02528    0.00891   -0.01646
  4 Cu   -0.04315    0.05939   -0.00873
  5 Cu    0.04489   -0.10128   -0.11683
  6 Cu   -0.00075    0.00302    0.00225
  7 Cu   -0.00034    0.00202    0.03273
  8 Cu    0.06936   -0.06087   -0.00714
  9 Cu   -0.08450    0.09763   -0.13404
 10 Cu    0.00800    0.00240    0.00874
 11 Cu   -0.02050   -0.04630   -0.07375
 12 Cu    0.08573   -0.03085   -0.01353
 13 Cu    0.00855    0.09472    0.00562
 14 Cu    0.00404   -0.01568    0.02392
 15 Cu   -0.00861   -0.01212    0.09565
 16 Cu    0.03723    0.06880    0.06836
 17 Cu    0.04480   -0.00131   -0.01027
 18 Cu    0.00805   -0.00321   -0.00797
 19 Cu   -0.05294    0.01513   -0.03220
 20 Cu   -0.03045    0.01510    0.03869
 21 Cu    0.11769    0.08180   -0.07336
 22 Cu   -0.00851    0.00366    0.01574
 23 Cu    0.02439   -0.04369   -0.04106
 24 Cu   -0.07605    0.01024   -0.00370
 25 Cu    0.06768   -0.00114    0.00770
 26 Cu   -0.01681   -0.00343    0.00924
 27 Cu    0.03757    0.01867   -0.03965
 28 Cu    0.00602   -0.00216    0.11000
 29 Cu   -0.00957    0.00511    0.01107
 30 Cu   -0.00305   -0.00764   -0.01112
 31 Cu   -0.01737    0.06622    0.04134
 32 Cu   -0.03907   -0.07137    0.08067
 33 Cu    0.00891    0.11436   -0.13976
 34 Cu   -0.00254   -0.00050   -0.01420
 35 Cu    0.00350    0.07976   -0.10542
 36 N     0.04140   -0.08402    0.02871
 37 O     0.41857    0.22140    0.35813
 38 C    -0.25746   -0.54295   -0.25104
 39 N     0.11298    0.04345   -0.01027
 40 H    -0.07097   -0.32293    0.23789
 41 H     0.06920   -0.04638    0.02318

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                         Cu                
            CCu   CCu   Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.571459    3.161207   17.587602    ( 0.0000,  0.0000,  0.0000)
  37 O      4.104514    1.316656   20.223053    ( 0.0000,  0.0000,  0.0000)
  38 C      3.342579    0.520617   19.811018    ( 0.0000,  0.0000,  0.0000)
  39 N      2.568669   -0.197543   19.198392    ( 0.0000,  0.0000,  0.0000)
  40 H      2.205133   -1.104954   19.419583    ( 0.0000,  0.0000,  0.0000)
  41 H      2.471370    3.234220   18.601769    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.75   +inf  -154.311171    3      1      
iter:   2  05:34:52  -3.63  -3.62  -154.311689    2      1      
iter:   3  05:36:59  -4.23  -3.64  -154.311812    2      1      
iter:   4  05:39:06  -4.72  -3.64  -154.311540    3      1      
iter:   5  05:41:12  -4.90  -3.69  -154.311390    3      1      
iter:   6  05:43:19  -4.98  -3.73  -154.311665    3      1      
iter:   7  05:45:26  -4.99  -3.62  -154.311635    3      1      
iter:   8  05:47:33  -4.47  -3.64  -154.311606    3      1      
iter:   9  05:49:40  -4.95  -3.72  -154.311295    3      1      
iter:  10  05:51:47  -5.29  -3.86  -154.310968    2      1      
iter:  11  05:53:54  -4.73  -3.91  -154.310575    3      1      
iter:  12  05:56:01  -5.08  -4.10  -154.310806    2      1      
iter:  13  05:58:08  -5.81  -4.02  -154.310770    2      1      
iter:  14  06:00:15  -6.13  -4.11  -154.310682    2      1      
iter:  15  06:02:17  -5.83  -4.19  -154.310550    2      1      
iter:  16  06:04:20  -5.84  -4.30  -154.310511    2      1      
iter:  17  06:06:23  -6.24  -4.42  -154.310507    2      1      
iter:  18  06:08:26  -6.38  -4.49  -154.310522    2      1      
iter:  19  06:10:28  -6.54  -4.56  -154.310554    2      1      
iter:  20  06:12:31  -7.07  -4.66  -154.310548    2      1      
iter:  21  06:14:34  -6.84  -4.72  -154.310544    2      1      
iter:  22  06:16:36  -7.24  -4.71  -154.310552    2      1      
iter:  23  06:18:38  -7.20  -4.88  -154.310529    2      1      
iter:  24  06:20:39  -7.48  -5.12  -154.310524    2      1      

Converged after 24 iterations.

Dipole moment: (-12.147406, -5.255888, 0.291457) |e|*Ang

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

Kinetic:       -450.122854
Potential:     +327.340560
External:        +0.000000
XC:             -38.179966
Entropy (-ST):   -0.327927
Local:           +6.815700
--------------------------
Free energy:   -154.474487
Extrapolated:  -154.310524

Fermi level: -4.31389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.04672    0.22208
  0   208     -4.62737    0.21296
  0   209     -4.61663    0.21195
  0   210     -4.56519    0.20557

  1   207     -4.65312    0.42998
  1   208     -4.41988    0.33008
  1   209     -4.36829    0.28121
  1   210     -4.04770    0.02900



Forces in eV/Ang:
  0 Cu   -0.00980    0.00963    0.04847
  1 Cu   -0.04223    0.01147   -0.15382
  2 Cu    0.00859    0.00183   -0.00361
  3 Cu   -0.03000    0.00981   -0.02031
  4 Cu   -0.04319    0.05924   -0.00726
  5 Cu    0.04460   -0.10139   -0.11545
  6 Cu   -0.00112    0.00207    0.00240
  7 Cu   -0.00121    0.00068    0.02975
  8 Cu    0.06937   -0.06087   -0.00569
  9 Cu   -0.08453    0.09785   -0.13234
 10 Cu    0.00761    0.00201    0.00771
 11 Cu   -0.02185   -0.04979   -0.07727
 12 Cu    0.08579   -0.03076   -0.01183
 13 Cu    0.00855    0.09463    0.00726
 14 Cu    0.00472   -0.01546    0.02341
 15 Cu   -0.00758   -0.01205    0.08784
 16 Cu    0.03725    0.06875    0.06960
 17 Cu    0.04495   -0.00156   -0.00921
 18 Cu    0.00772   -0.00320   -0.00687
 19 Cu   -0.05193    0.01945   -0.03410
 20 Cu   -0.03041    0.01517    0.04012
 21 Cu    0.11749    0.08216   -0.07202
 22 Cu   -0.00804    0.00390    0.01535
 23 Cu    0.02646   -0.04595   -0.04417
 24 Cu   -0.07609    0.01033   -0.00224
 25 Cu    0.06758   -0.00103    0.00929
 26 Cu   -0.01614   -0.00310    0.01062
 27 Cu    0.04091    0.01985   -0.04377
 28 Cu    0.00605   -0.00230    0.11125
 29 Cu   -0.00940    0.00495    0.01257
 30 Cu   -0.00210   -0.00819   -0.00985
 31 Cu   -0.01718    0.06841    0.04007
 32 Cu   -0.03914   -0.07138    0.08184
 33 Cu    0.00911    0.11453   -0.13836
 34 Cu   -0.00270    0.00029   -0.01285
 35 Cu    0.00193    0.06760   -0.10098
 36 N     0.03259   -0.05569    0.00912
 37 O     0.26855    0.05075    0.22954
 38 C    -0.03788   -0.34783   -0.12419
 39 N     0.01964    0.11749   -0.06977
 40 H    -0.07480   -0.27712    0.23968
 41 H     0.07652   -0.04650    0.01564

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                         Cu                
            CCu   CCu   Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.571518    3.160371   17.588280    ( 0.0000,  0.0000,  0.0000)
  37 O      4.089127    1.326034   20.221792    ( 0.0000,  0.0000,  0.0000)
  38 C      3.333454    0.523100   19.812760    ( 0.0000,  0.0000,  0.0000)
  39 N      2.567504   -0.203960   19.199926    ( 0.0000,  0.0000,  0.0000)
  40 H      2.215932   -1.120342   19.413453    ( 0.0000,  0.0000,  0.0000)
  41 H      2.469161    3.234415   18.602403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:25:58  -2.81   +inf  -154.307292    3      1      
iter:   2  06:28:05  -3.71  -3.68  -154.307722    2      1      
iter:   3  06:30:12  -4.31  -3.73  -154.307380    3      1      
iter:   4  06:32:19  -4.47  -3.77  -154.306757    3      1      
iter:   5  06:34:26  -5.09  -3.94  -154.306739    2      1      
iter:   6  06:36:32  -5.51  -3.93  -154.306650    2      1      
iter:   7  06:38:39  -4.94  -4.01  -154.306582    3      1      
iter:   8  06:40:46  -5.58  -4.16  -154.306455    3      1      
iter:   9  06:42:53  -5.99  -4.43  -154.306445    2      1      
iter:  10  06:45:00  -6.40  -4.47  -154.306433    2      1      
iter:  11  06:47:07  -5.69  -4.52  -154.306497    2      1      
iter:  12  06:49:13  -6.31  -4.50  -154.306508    2      1      
iter:  13  06:51:20  -7.03  -4.67  -154.306472    2      1      
iter:  14  06:53:27  -6.78  -4.77  -154.306444    2      1      
iter:  15  06:55:33  -6.66  -4.88  -154.306431    2      1      
iter:  16  06:57:37  -6.95  -4.99  -154.306428    2      1      
iter:  17  06:59:39  -6.99  -5.01  -154.306429    2      1      
iter:  18  07:01:43  -7.40  -5.02  -154.306436    2      1      
iter:  19  07:03:45  -8.22  -5.21  -154.306435    2      1      

Converged after 19 iterations.

Dipole moment: (-12.238689, -5.092150, 0.288786) |e|*Ang

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

Kinetic:       -450.348252
Potential:     +327.512332
External:        +0.000000
XC:             -38.137550
Entropy (-ST):   -0.327975
Local:           +6.831023
--------------------------
Free energy:   -154.470423
Extrapolated:  -154.306435

Fermi level: -4.31697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.04984    0.22208
  0   208     -4.63014    0.21293
  0   209     -4.61959    0.21194
  0   210     -4.56815    0.20555

  1   207     -4.65628    0.43000
  1   208     -4.42268    0.32983
  1   209     -4.37146    0.28131
  1   210     -4.05081    0.02901



Forces in eV/Ang:
  0 Cu   -0.00973    0.00965    0.04819
  1 Cu   -0.04235    0.01144   -0.15417
  2 Cu    0.00796    0.00247   -0.00351
  3 Cu   -0.03025    0.01081   -0.01977
  4 Cu   -0.04321    0.05910   -0.00715
  5 Cu    0.04445   -0.10134   -0.11538
  6 Cu   -0.00123    0.00156    0.00258
  7 Cu   -0.00196    0.00038    0.02877
  8 Cu    0.06937   -0.06073   -0.00572
  9 Cu   -0.08455    0.09773   -0.13240
 10 Cu    0.00756    0.00139    0.00755
 11 Cu   -0.02241   -0.05106   -0.07956
 12 Cu    0.08580   -0.03084   -0.01196
 13 Cu    0.00867    0.09459    0.00692
 14 Cu    0.00501   -0.01498    0.02321
 15 Cu   -0.00696   -0.01123    0.08651
 16 Cu    0.03721    0.06869    0.06947
 17 Cu    0.04500   -0.00151   -0.00931
 18 Cu    0.00689   -0.00348   -0.00750
 19 Cu   -0.05200    0.01873   -0.03408
 20 Cu   -0.03037    0.01531    0.04004
 21 Cu    0.11745    0.08226   -0.07208
 22 Cu   -0.00788    0.00332    0.01514
 23 Cu    0.02685   -0.04646   -0.04588
 24 Cu   -0.07614    0.01032   -0.00248
 25 Cu    0.06760   -0.00106    0.00918
 26 Cu   -0.01579   -0.00222    0.01093
 27 Cu    0.04045    0.02123   -0.04179
 28 Cu    0.00611   -0.00238    0.11122
 29 Cu   -0.00933    0.00510    0.01253
 30 Cu   -0.00117   -0.00870   -0.00996
 31 Cu   -0.01639    0.06718    0.04355
 32 Cu   -0.03919   -0.07131    0.08158
 33 Cu    0.00915    0.11455   -0.13859
 34 Cu   -0.00271    0.00074   -0.01260
 35 Cu    0.00157    0.06016   -0.09566
 36 N     0.03001   -0.03292    0.01262
 37 O     0.20624    0.15039    0.26409
 38 C    -0.08529   -0.42217   -0.17424
 39 N     0.02115    0.23144   -0.03748
 40 H    -0.03739   -0.14950    0.23029
 41 H     0.08371   -0.04759    0.00365

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                   Cu    Cu                
            CCu   Cu    Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.571687    3.159488   17.589269    ( 0.0000,  0.0000,  0.0000)
  37 O      4.074065    1.334346   20.221830    ( 0.0000,  0.0000,  0.0000)
  38 C      3.325447    0.524215   19.814331    ( 0.0000,  0.0000,  0.0000)
  39 N      2.568059   -0.210463   19.200626    ( 0.0000,  0.0000,  0.0000)
  40 H      2.226753   -1.133086   19.409868    ( 0.0000,  0.0000,  0.0000)
  41 H      2.468497    3.233971   18.603409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:13:15  -2.87   +inf  -154.304275    3      1      
iter:   2  07:15:22  -3.76  -3.63  -154.304584    3      1      
iter:   3  07:17:29  -4.38  -3.71  -154.304523    3      1      
iter:   4  07:19:36  -4.49  -3.74  -154.303923    3      1      
iter:   5  07:21:42  -5.10  -3.83  -154.303922    2      1      
iter:   6  07:23:49  -5.76  -3.84  -154.303841    3      1      
iter:   7  07:25:56  -5.07  -3.93  -154.303755    3      1      
iter:   8  07:28:03  -5.49  -4.08  -154.303646    2      1      
iter:   9  07:30:10  -5.81  -4.37  -154.303637    2      1      
iter:  10  07:32:17  -6.57  -4.48  -154.303622    1      1      
iter:  11  07:34:24  -6.21  -4.51  -154.303623    2      1      
iter:  12  07:36:31  -6.17  -4.65  -154.303655    2      1      
iter:  13  07:38:38  -6.98  -4.56  -154.303652    2      1      
iter:  14  07:40:45  -6.70  -4.59  -154.303622    2      1      
iter:  15  07:42:52  -7.31  -4.91  -154.303624    2      1      
iter:  16  07:44:59  -7.62  -4.89  -154.303623    2      1      

Converged after 16 iterations.

Dipole moment: (-12.312034, -4.959810, 0.286508) |e|*Ang

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

Kinetic:       -450.248447
Potential:     +327.403779
External:        +0.000000
XC:             -38.139215
Entropy (-ST):   -0.328050
Local:           +6.844284
--------------------------
Free energy:   -154.467648
Extrapolated:  -154.303623

Fermi level: -4.31889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05174    0.22208
  0   208     -4.63190    0.21291
  0   209     -4.62149    0.21194
  0   210     -4.57010    0.20555

  1   207     -4.65820    0.42999
  1   208     -4.42438    0.32964
  1   209     -4.37340    0.28133
  1   210     -4.05289    0.02906



Forces in eV/Ang:
  0 Cu   -0.00959    0.00961    0.04930
  1 Cu   -0.04238    0.01160   -0.15348
  2 Cu    0.00791    0.00285   -0.00447
  3 Cu   -0.02840    0.01088   -0.01963
  4 Cu   -0.04323    0.05916   -0.00587
  5 Cu    0.04454   -0.10132   -0.11459
  6 Cu   -0.00135    0.00121    0.00207
  7 Cu   -0.00146    0.00280    0.02924
  8 Cu    0.06946   -0.06066   -0.00475
  9 Cu   -0.08459    0.09764   -0.13179
 10 Cu    0.00725    0.00113    0.00699
 11 Cu   -0.02111   -0.05145   -0.07889
 12 Cu    0.08582   -0.03098   -0.01101
 13 Cu    0.00868    0.09477    0.00754
 14 Cu    0.00491   -0.01424    0.02295
 15 Cu   -0.00665   -0.01184    0.08657
 16 Cu    0.03721    0.06870    0.07051
 17 Cu    0.04504   -0.00144   -0.00856
 18 Cu    0.00708   -0.00394   -0.00793
 19 Cu   -0.04921    0.02055   -0.03034
 20 Cu   -0.03042    0.01543    0.04101
 21 Cu    0.11761    0.08214   -0.07130
 22 Cu   -0.00784    0.00303    0.01436
 23 Cu    0.02549   -0.04674   -0.04465
 24 Cu   -0.07629    0.01025   -0.00141
 25 Cu    0.06760   -0.00107    0.00981
 26 Cu   -0.01568   -0.00159    0.00971
 27 Cu    0.03824    0.02097   -0.04078
 28 Cu    0.00611   -0.00239    0.11227
 29 Cu   -0.00945    0.00516    0.01328
 30 Cu   -0.00117   -0.00891   -0.01018
 31 Cu   -0.01820    0.06751    0.04749
 32 Cu   -0.03922   -0.07134    0.08259
 33 Cu    0.00902    0.11440   -0.13780
 34 Cu   -0.00242    0.00057   -0.01343
 35 Cu    0.00056    0.04784   -0.08768
 36 N     0.02278   -0.00652    0.00154
 37 O     0.18174    0.20644    0.31916
 38 C    -0.05750   -0.42578   -0.19208
 39 N    -0.02082    0.22017   -0.04208
 40 H    -0.02367   -0.07441    0.21969
 41 H     0.08766   -0.04700   -0.00201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                   Cu    Cu                
            CCu   Cu    Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.571832    3.158768   17.590002    ( 0.0000,  0.0000,  0.0000)
  37 O      4.058892    1.343712   20.222210    ( 0.0000,  0.0000,  0.0000)
  38 C      3.317860    0.525239   19.815584    ( 0.0000,  0.0000,  0.0000)
  39 N      2.567046   -0.216147   19.201658    ( 0.0000,  0.0000,  0.0000)
  40 H      2.237234   -1.145834   19.405488    ( 0.0000,  0.0000,  0.0000)
  41 H      2.467313    3.233763   18.604115    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:02:27  -2.87   +inf  -154.301968    3      1      
iter:   2  08:04:34  -3.78  -3.59  -154.302052    2      1      
iter:   3  08:06:41  -4.40  -3.72  -154.301928    2      1      
iter:   4  08:08:48  -4.33  -3.79  -154.301504    3      1      
iter:   5  08:10:54  -5.04  -3.90  -154.301537    2      1      
iter:   6  08:13:01  -5.60  -3.90  -154.301557    2      1      
iter:   7  08:15:08  -5.01  -3.90  -154.301136    3      1      
iter:   8  08:17:15  -5.09  -4.11  -154.301220    3      1      
iter:   9  08:19:22  -5.39  -4.06  -154.301296    2      1      
iter:  10  08:21:28  -5.98  -4.13  -154.301177    2      1      
iter:  11  08:23:35  -5.77  -4.30  -154.301068    3      1      
iter:  12  08:25:41  -6.08  -4.54  -154.301059    2      1      
iter:  13  08:27:48  -6.26  -4.54  -154.301064    2      1      
iter:  14  08:29:54  -6.20  -4.64  -154.301093    2      1      
iter:  15  08:32:01  -6.78  -4.72  -154.301094    2      1      
iter:  16  08:34:04  -7.04  -4.74  -154.301094    2      1      
iter:  17  08:36:07  -7.42  -4.78  -154.301088    2      1      

Converged after 17 iterations.

Dipole moment: (-12.366790, -4.860562, 0.283685) |e|*Ang

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

Kinetic:       -450.569375
Potential:     +327.658072
External:        +0.000000
XC:             -38.080830
Entropy (-ST):   -0.328081
Local:           +6.855086
--------------------------
Free energy:   -154.465128
Extrapolated:  -154.301088

Fermi level: -4.32250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05538    0.22208
  0   208     -4.63547    0.21291
  0   209     -4.62515    0.21195
  0   210     -4.57383    0.20557

  1   207     -4.66188    0.43001
  1   208     -4.42780    0.32949
  1   209     -4.37700    0.28133
  1   210     -4.05656    0.02907



Forces in eV/Ang:
  0 Cu   -0.00956    0.00956    0.04846
  1 Cu   -0.04246    0.01143   -0.15426
  2 Cu    0.00685    0.00356   -0.00318
  3 Cu   -0.02985    0.01144   -0.02083
  4 Cu   -0.04326    0.05901   -0.00654
  5 Cu    0.04439   -0.10120   -0.11514
  6 Cu   -0.00154    0.00036    0.00334
  7 Cu   -0.00131    0.00356    0.02762
  8 Cu    0.06943   -0.06050   -0.00552
  9 Cu   -0.08461    0.09760   -0.13223
 10 Cu    0.00685    0.00044    0.00782
 11 Cu   -0.02119   -0.05335   -0.08012
 12 Cu    0.08586   -0.03100   -0.01173
 13 Cu    0.00886    0.09466    0.00690
 14 Cu    0.00524   -0.01343    0.02370
 15 Cu   -0.00741   -0.01263    0.08333
 16 Cu    0.03722    0.06860    0.06969
 17 Cu    0.04512   -0.00131   -0.00927
 18 Cu    0.00662   -0.00406   -0.00652
 19 Cu   -0.04856    0.02311   -0.02995
 20 Cu   -0.03034    0.01563    0.04025
 21 Cu    0.11754    0.08230   -0.07174
 22 Cu   -0.00741    0.00255    0.01515
 23 Cu    0.02539   -0.04888   -0.04613
 24 Cu   -0.07637    0.01017   -0.00220
 25 Cu    0.06753   -0.00114    0.00934
 26 Cu   -0.01492   -0.00083    0.01112
 27 Cu    0.04030    0.02144   -0.04360
 28 Cu    0.00612   -0.00253    0.11149
 29 Cu   -0.00937    0.00527    0.01281
 30 Cu   -0.00050   -0.00925   -0.00857
 31 Cu   -0.01817    0.06972    0.04744
 32 Cu   -0.03926   -0.07119    0.08190
 33 Cu    0.00908    0.11443   -0.13836
 34 Cu   -0.00250    0.00084   -0.01172
 35 Cu    0.00003    0.03943   -0.08406
 36 N     0.01578    0.01596   -0.01141
 37 O     0.10743    0.21136    0.31248
 38 C    -0.03472   -0.38978   -0.18598
 39 N    -0.04406    0.16866   -0.02356
 40 H     0.00507    0.00038    0.21611
 41 H     0.09301   -0.04659   -0.00890

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                   Cu    Cu                
            CCu   Cu    Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.572085    3.158053   17.590865    ( 0.0000,  0.0000,  0.0000)
  37 O      4.043667    1.351556   20.224597    ( 0.0000,  0.0000,  0.0000)
  38 C      3.312023    0.525342   19.816555    ( 0.0000,  0.0000,  0.0000)
  39 N      2.568413   -0.223478   19.201346    ( 0.0000,  0.0000,  0.0000)
  40 H      2.248133   -1.155961   19.404398    ( 0.0000,  0.0000,  0.0000)
  41 H      2.468269    3.232811   18.605311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:53:45  -2.89   +inf  -154.302225    3      1      
iter:   2  08:55:52  -3.79  -3.69  -154.302312    2      1      
iter:   3  08:57:59  -4.41  -3.73  -154.302341    2      1      
iter:   4  09:00:07  -4.91  -3.72  -154.302047    2      1      
iter:   5  09:02:14  -5.14  -3.74  -154.301959    3      1      
iter:   6  09:04:21  -4.98  -3.72  -154.301303    2      1      
iter:   7  09:06:28  -4.07  -3.80  -154.302174    3      1      
iter:   8  09:08:36  -4.83  -3.75  -154.301539    2      1      
iter:   9  09:10:42  -4.77  -3.93  -154.300801    3      1      
iter:  10  09:12:49  -5.19  -4.12  -154.300852    2      1      
iter:  11  09:14:56  -5.47  -4.10  -154.300846    3      1      
iter:  12  09:17:03  -5.62  -4.32  -154.300983    2      1      
iter:  13  09:19:10  -6.40  -4.36  -154.300868    2      1      
iter:  14  09:21:17  -6.04  -4.50  -154.300783    2      1      
iter:  15  09:23:24  -6.28  -4.63  -154.300765    2      1      
iter:  16  09:25:27  -6.21  -4.69  -154.300757    2      1      
iter:  17  09:27:30  -6.39  -4.81  -154.300764    2      1      
iter:  18  09:29:32  -7.10  -4.88  -154.300762    2      1      
iter:  19  09:31:34  -7.38  -4.98  -154.300764    2      1      
iter:  20  09:33:38  -7.65  -5.03  -154.300761    2      1      

Converged after 20 iterations.

Dipole moment: (-12.416944, -4.766832, 0.283706) |e|*Ang

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

Kinetic:       -450.636037
Potential:     +327.698464
External:        +0.000000
XC:             -38.064073
Entropy (-ST):   -0.328145
Local:           +6.864957
--------------------------
Free energy:   -154.464834
Extrapolated:  -154.300761

Fermi level: -4.32228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05511    0.22208
  0   208     -4.63512    0.21290
  0   209     -4.62500    0.21195
  0   210     -4.57362    0.20557

  1   207     -4.66162    0.43000
  1   208     -4.42746    0.32938
  1   209     -4.37692    0.28146
  1   210     -4.05651    0.02912



Forces in eV/Ang:
  0 Cu   -0.00972    0.00964    0.04895
  1 Cu   -0.04226    0.01153   -0.15402
  2 Cu    0.00836    0.00250   -0.00357
  3 Cu   -0.02993    0.01026   -0.01931
  4 Cu   -0.04322    0.05913   -0.00650
  5 Cu    0.04460   -0.10137   -0.11509
  6 Cu   -0.00121    0.00158    0.00208
  7 Cu   -0.00153    0.00087    0.02827
  8 Cu    0.06943   -0.06070   -0.00522
  9 Cu   -0.08459    0.09783   -0.13216
 10 Cu    0.00716    0.00133    0.00764
 11 Cu   -0.02389   -0.05148   -0.08154
 12 Cu    0.08582   -0.03094   -0.01134
 13 Cu    0.00857    0.09471    0.00702
 14 Cu    0.00493   -0.01404    0.02416
 15 Cu   -0.00681   -0.01110    0.08349
 16 Cu    0.03716    0.06871    0.07007
 17 Cu    0.04503   -0.00153   -0.00925
 18 Cu    0.00786   -0.00389   -0.00589
 19 Cu   -0.04449    0.02461   -0.02750
 20 Cu   -0.03037    0.01539    0.04057
 21 Cu    0.11754    0.08222   -0.07176
 22 Cu   -0.00759    0.00322    0.01492
 23 Cu    0.02873   -0.04711   -0.04788
 24 Cu   -0.07619    0.01023   -0.00188
 25 Cu    0.06760   -0.00108    0.00932
 26 Cu   -0.01603   -0.00209    0.01074
 27 Cu    0.03963    0.02035   -0.04072
 28 Cu    0.00614   -0.00238    0.11173
 29 Cu   -0.00950    0.00510    0.01264
 30 Cu   -0.00211   -0.00893   -0.00845
 31 Cu   -0.01962    0.06795    0.04883
 32 Cu   -0.03924   -0.07126    0.08208
 33 Cu    0.00906    0.11447   -0.13842
 34 Cu   -0.00260    0.00040   -0.01229
 35 Cu   -0.00142    0.02990   -0.07573
 36 N     0.00665    0.04857   -0.02150
 37 O     0.01879    0.27556    0.27696
 38 C    -0.08642   -0.42937   -0.21171
 39 N    -0.05356    0.39615    0.01170
 40 H     0.00484   -0.03414    0.21996
 41 H     0.09357   -0.04423   -0.02070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                   Cu    Cu                
            CCu   Cu    Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.572363    3.157480   17.591245    ( 0.0000,  0.0000,  0.0000)
  37 O      4.027486    1.361549   20.226207    ( 0.0000,  0.0000,  0.0000)
  38 C      3.305935    0.525105   19.817102    ( 0.0000,  0.0000,  0.0000)
  39 N      2.566757   -0.227103   19.202098    ( 0.0000,  0.0000,  0.0000)
  40 H      2.258906   -1.168260   19.401735    ( 0.0000,  0.0000,  0.0000)
  41 H      2.468059    3.232295   18.605891    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:40:57  -2.87   +inf  -154.303922    3      1      
iter:   2  09:43:04  -3.78  -3.55  -154.303916    2      1      
iter:   3  09:45:11  -4.41  -3.69  -154.303794    2      1      
iter:   4  09:47:17  -4.44  -3.79  -154.303349    3      1      
iter:   5  09:49:24  -4.94  -3.85  -154.303404    2      1      
iter:   6  09:51:31  -5.47  -3.85  -154.303158    3      1      
iter:   7  09:53:38  -5.07  -4.04  -154.303142    2      1      
iter:   8  09:55:45  -5.55  -4.15  -154.303084    3      1      
iter:   9  09:57:51  -5.99  -4.39  -154.303090    2      1      
iter:  10  09:59:59  -6.40  -4.46  -154.303044    2      1      
iter:  11  10:02:05  -5.91  -4.54  -154.303040    2      1      
iter:  12  10:04:12  -5.81  -4.51  -154.303096    2      1      
iter:  13  10:06:19  -6.54  -4.53  -154.303101    2      1      
iter:  14  10:08:26  -6.14  -4.59  -154.303041    2      1      
iter:  15  10:10:33  -6.75  -4.87  -154.303040    2      1      
iter:  16  10:12:40  -6.51  -4.87  -154.303038    2      1      
iter:  17  10:14:43  -6.69  -5.04  -154.303044    2      1      
iter:  18  10:16:45  -7.33  -5.03  -154.303040    2      1      
iter:  19  10:18:48  -7.17  -5.15  -154.303030    2      1      
iter:  20  10:20:51  -7.43  -5.19  -154.303030    2      1      

Converged after 20 iterations.

Dipole moment: (-12.436079, -4.730756, 0.279648) |e|*Ang

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

Kinetic:       -450.896115
Potential:     +327.890147
External:        +0.000000
XC:             -38.002276
Entropy (-ST):   -0.328173
Local:           +6.869301
--------------------------
Free energy:   -154.467116
Extrapolated:  -154.303030

Fermi level: -4.32699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05980    0.22208
  0   208     -4.63977    0.21289
  0   209     -4.62978    0.21196
  0   210     -4.57839    0.20558

  1   207     -4.66637    0.43001
  1   208     -4.43207    0.32931
  1   209     -4.38167    0.28151
  1   210     -4.06131    0.02914



Forces in eV/Ang:
  0 Cu   -0.00988    0.00966    0.04824
  1 Cu   -0.04246    0.01163   -0.15441
  2 Cu    0.00811    0.00279   -0.00345
  3 Cu   -0.03029    0.01030   -0.01751
  4 Cu   -0.04324    0.05917   -0.00719
  5 Cu    0.04432   -0.10130   -0.11525
  6 Cu   -0.00119    0.00151    0.00203
  7 Cu   -0.00185    0.00037    0.02996
  8 Cu    0.06945   -0.06082   -0.00582
  9 Cu   -0.08457    0.09746   -0.13242
 10 Cu    0.00762    0.00145    0.00765
 11 Cu   -0.02328   -0.05126   -0.08010
 12 Cu    0.08585   -0.03104   -0.01213
 13 Cu    0.00878    0.09479    0.00665
 14 Cu    0.00502   -0.01460    0.02403
 15 Cu   -0.00647   -0.01129    0.08453
 16 Cu    0.03708    0.06882    0.06955
 17 Cu    0.04504   -0.00141   -0.00953
 18 Cu    0.00746   -0.00400   -0.00610
 19 Cu   -0.04428    0.02476   -0.02569
 20 Cu   -0.03039    0.01530    0.03996
 21 Cu    0.11748    0.08205   -0.07226
 22 Cu   -0.00793    0.00334    0.01500
 23 Cu    0.02850   -0.04649   -0.04641
 24 Cu   -0.07605    0.01026   -0.00258
 25 Cu    0.06757   -0.00079    0.00886
 26 Cu   -0.01604   -0.00195    0.01116
 27 Cu    0.03940    0.02032   -0.03900
 28 Cu    0.00627   -0.00229    0.11117
 29 Cu   -0.00927    0.00513    0.01239
 30 Cu   -0.00164   -0.00919   -0.00861
 31 Cu   -0.01772    0.06633    0.05028
 32 Cu   -0.03926   -0.07123    0.08134
 33 Cu    0.00914    0.11429   -0.13891
 34 Cu   -0.00270    0.00062   -0.01207
 35 Cu   -0.00202    0.02530   -0.07077
 36 N    -0.00162    0.06873   -0.02390
 37 O    -0.06265    0.25729    0.23594
 38 C    -0.01622   -0.27362   -0.15181
 39 N    -0.10372    0.28250    0.01306
 40 H     0.07689    0.09426    0.18174
 41 H     0.09739   -0.04382   -0.03095

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                   Cu    Cu                
            CCu   Cu    Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.572857    3.156958   17.591575    ( 0.0000,  0.0000,  0.0000)
  37 O      4.011624    1.370926   20.230218    ( 0.0000,  0.0000,  0.0000)
  38 C      3.302735    0.523946   19.817076    ( 0.0000,  0.0000,  0.0000)
  39 N      2.565806   -0.230496   19.201712    ( 0.0000,  0.0000,  0.0000)
  40 H      2.270406   -1.177191   19.402569    ( 0.0000,  0.0000,  0.0000)
  41 H      2.470014    3.230937   18.606543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.90   +inf  -154.307741    3      1      
iter:   2  10:28:17  -3.83  -3.55  -154.307700    2      1      
iter:   3  10:30:24  -4.44  -3.69  -154.307611    2      1      
iter:   4  10:32:30  -4.55  -3.76  -154.307235    3      1      
iter:   5  10:34:37  -5.07  -3.81  -154.307250    2      1      
iter:   6  10:36:43  -5.62  -3.80  -154.307102    3      1      
iter:   7  10:38:50  -5.12  -4.00  -154.307098    2      1      
iter:   8  10:40:57  -5.81  -4.21  -154.307043    2      1      
iter:   9  10:43:04  -6.13  -4.41  -154.307048    2      1      
iter:  10  10:45:11  -6.61  -4.50  -154.307028    2      1      
iter:  11  10:47:18  -5.99  -4.56  -154.306984    2      1      
iter:  12  10:49:26  -6.28  -4.59  -154.306980    2      1      
iter:  13  10:51:32  -7.08  -4.61  -154.306981    2      1      
iter:  14  10:53:39  -6.46  -4.64  -154.307002    2      1      
iter:  15  10:55:42  -7.15  -4.95  -154.307004    2      1      
iter:  16  10:57:44  -7.18  -4.95  -154.307006    2      1      
iter:  17  10:59:47  -7.06  -5.15  -154.307012    2      1      
iter:  18  11:01:50  -7.57  -5.27  -154.307008    1      1      

Converged after 18 iterations.

Dipole moment: (-12.441910, -4.713323, 0.278500) |e|*Ang

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

Kinetic:       -451.149064
Potential:     +328.081746
External:        +0.000000
XC:             -37.944580
Entropy (-ST):   -0.328177
Local:           +6.868979
--------------------------
Free energy:   -154.471097
Extrapolated:  -154.307008

Fermi level: -4.32813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06105    0.22208
  0   208     -4.64092    0.21289
  0   209     -4.63100    0.21197
  0   210     -4.57972    0.20561

  1   207     -4.66755    0.43001
  1   208     -4.43313    0.32923
  1   209     -4.38280    0.28150
  1   210     -4.06256    0.02917



Forces in eV/Ang:
  0 Cu   -0.00975    0.00969    0.04872
  1 Cu   -0.04204    0.01147   -0.15415
  2 Cu    0.00902    0.00190   -0.00315
  3 Cu   -0.03012    0.00946   -0.01877
  4 Cu   -0.04318    0.05919   -0.00709
  5 Cu    0.04486   -0.10140   -0.11551
  6 Cu   -0.00116    0.00241    0.00228
  7 Cu   -0.00115    0.00106    0.02901
  8 Cu    0.06945   -0.06076   -0.00562
  9 Cu   -0.08459    0.09818   -0.13228
 10 Cu    0.00743    0.00172    0.00821
 11 Cu   -0.02411   -0.05105   -0.08043
 12 Cu    0.08581   -0.03091   -0.01154
 13 Cu    0.00829    0.09465    0.00700
 14 Cu    0.00484   -0.01491    0.02397
 15 Cu   -0.00698   -0.01203    0.08211
 16 Cu    0.03718    0.06877    0.06984
 17 Cu    0.04501   -0.00172   -0.00950
 18 Cu    0.00822   -0.00365   -0.00569
 19 Cu   -0.04206    0.02621   -0.02409
 20 Cu   -0.03032    0.01531    0.04018
 21 Cu    0.11745    0.08223   -0.07197
 22 Cu   -0.00789    0.00360    0.01527
 23 Cu    0.02863   -0.04646   -0.04760
 24 Cu   -0.07615    0.01024   -0.00213
 25 Cu    0.06765   -0.00120    0.00898
 26 Cu   -0.01658   -0.00279    0.01098
 27 Cu    0.03969    0.01889   -0.04087
 28 Cu    0.00610   -0.00235    0.11142
 29 Cu   -0.00976    0.00507    0.01220
 30 Cu   -0.00243   -0.00849   -0.00793
 31 Cu   -0.01710    0.06648    0.04885
 32 Cu   -0.03930   -0.07132    0.08177
 33 Cu    0.00913    0.11454   -0.13864
 34 Cu   -0.00261    0.00020   -0.01155
 35 Cu   -0.00220    0.02024   -0.06776
 36 N    -0.01185    0.08311   -0.02898
 37 O    -0.08182    0.13784    0.20678
 38 C     0.01390   -0.13872   -0.09972
 39 N    -0.08914    0.27622    0.04566
 40 H     0.11758    0.13365    0.16098
 41 H     0.09570   -0.04137   -0.03618

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                   Cu    Cu                
            CCu   Cu    Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.573276    3.156790   17.591804    ( 0.0000,  0.0000,  0.0000)
  37 O      3.996748    1.379027   20.235530    ( 0.0000,  0.0000,  0.0000)
  38 C      3.300372    0.523054   19.816931    ( 0.0000,  0.0000,  0.0000)
  39 N      2.565456   -0.232586   19.201027    ( 0.0000,  0.0000,  0.0000)
  40 H      2.282375   -1.184540   19.405088    ( 0.0000,  0.0000,  0.0000)
  41 H      2.472986    3.229213   18.607120    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.97   +inf  -154.310671    3      1      
iter:   2  11:15:24  -3.90  -3.62  -154.310770    2      1      
iter:   3  11:17:31  -4.52  -3.75  -154.310750    2      1      
iter:   4  11:19:37  -4.64  -3.81  -154.310383    3      1      
iter:   5  11:21:44  -5.07  -3.92  -154.310380    2      1      
iter:   6  11:23:51  -5.43  -3.93  -154.310305    3      1      
iter:   7  11:25:58  -5.30  -4.13  -154.310325    2      1      
iter:   8  11:28:05  -5.90  -4.22  -154.310241    3      1      
iter:   9  11:30:11  -6.39  -4.56  -154.310242    2      1      
iter:  10  11:32:18  -6.83  -4.58  -154.310236    2      1      
iter:  11  11:34:25  -6.62  -4.63  -154.310228    2      1      
iter:  12  11:36:32  -6.64  -4.68  -154.310227    2      1      
iter:  13  11:38:39  -6.57  -4.68  -154.310234    2      1      
iter:  14  11:40:46  -7.35  -4.86  -154.310232    2      1      
iter:  15  11:42:53  -7.47  -4.96  -154.310232    2      1      

Converged after 15 iterations.

Dipole moment: (-12.440840, -4.706867, 0.278168) |e|*Ang

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

Kinetic:       -451.355303
Potential:     +328.242349
External:        +0.000000
XC:             -37.900216
Entropy (-ST):   -0.328199
Local:           +6.867038
--------------------------
Free energy:   -154.474331
Extrapolated:  -154.310232

Fermi level: -4.32881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06187    0.22208
  0   208     -4.64157    0.21289
  0   209     -4.63172    0.21197
  0   210     -4.58050    0.20563

  1   207     -4.66827    0.43002
  1   208     -4.43372    0.32916
  1   209     -4.38349    0.28151
  1   210     -4.06338    0.02921



Forces in eV/Ang:
  0 Cu   -0.00969    0.00983    0.04799
  1 Cu   -0.04183    0.01113   -0.15451
  2 Cu    0.00943    0.00109   -0.00211
  3 Cu   -0.02938    0.00915   -0.02005
  4 Cu   -0.04311    0.05908   -0.00813
  5 Cu    0.04507   -0.10149   -0.11625
  6 Cu   -0.00116    0.00348    0.00366
  7 Cu   -0.00049    0.00218    0.02828
  8 Cu    0.06944   -0.06069   -0.00658
  9 Cu   -0.08456    0.09891   -0.13252
 10 Cu    0.00761    0.00192    0.00973
 11 Cu   -0.02369   -0.05074   -0.08089
 12 Cu    0.08581   -0.03076   -0.01214
 13 Cu    0.00802    0.09433    0.00668
 14 Cu    0.00438   -0.01603    0.02437
 15 Cu   -0.00717   -0.01304    0.08037
 16 Cu    0.03726    0.06869    0.06913
 17 Cu    0.04496   -0.00205   -0.01002
 18 Cu    0.00809   -0.00314   -0.00511
 19 Cu   -0.04021    0.02756   -0.02167
 20 Cu   -0.03023    0.01534    0.03922
 21 Cu    0.11737    0.08264   -0.07232
 22 Cu   -0.00831    0.00371    0.01647
 23 Cu    0.02795   -0.04634   -0.04917
 24 Cu   -0.07620    0.01026   -0.00293
 25 Cu    0.06764   -0.00160    0.00882
 26 Cu   -0.01656   -0.00367    0.01142
 27 Cu    0.03900    0.01802   -0.04158
 28 Cu    0.00593   -0.00244    0.11057
 29 Cu   -0.00998    0.00492    0.01156
 30 Cu   -0.00227   -0.00750   -0.00696
 31 Cu   -0.01622    0.06598    0.04725
 32 Cu   -0.03935   -0.07141    0.08107
 33 Cu    0.00923    0.11505   -0.13899
 34 Cu   -0.00236    0.00022   -0.01038
 35 Cu   -0.00233    0.01799   -0.06586
 36 N    -0.02423    0.08686   -0.03501
 37 O    -0.10930    0.02632    0.16395
 38 C     0.05952    0.00183   -0.02976
 39 N    -0.12668    0.18437    0.06408
 40 H     0.14610    0.20144    0.13274
 41 H     0.09205   -0.03824   -0.03629

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                      H  O                 
                       C                   
           Cu    CuHN N Cu                 
                   Cu    Cu                
            CCu   Cu    Cu                 
              Cu    CCu   CCu              
                                           
              CCu    CCu   CCu             
                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      2.573602    3.156785   17.591920    ( 0.0000,  0.0000,  0.0000)
  37 O      3.982497    1.386011   20.242179    ( 0.0000,  0.0000,  0.0000)
  38 C      3.298879    0.522473   19.816720    ( 0.0000,  0.0000,  0.0000)
  39 N      2.565085   -0.234263   19.200054    ( 0.0000,  0.0000,  0.0000)
  40 H      2.294881   -1.189584   19.409214    ( 0.0000,  0.0000,  0.0000)
  41 H      2.477087    3.227146   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  12:02:23  -3.00   +inf  -154.313907    2      1      
iter:   2  12:04:31  -3.95  -3.76  -154.314179    2      1      
iter:   3  12:06:38  -4.55  -3.77  -154.314421    2      1      
iter:   4  12:08:45  -4.46  -3.73  -154.313738    3      1      
iter:   5  12:10:52  -5.16  -3.85  -154.313639    3      1      
iter:   6  12:12:58  -5.52  -3.94  -154.313550    3      1      
iter:   7  12:15:05  -5.25  -4.08  -154.313621    3      1      
iter:   8  12:17:12  -5.33  -4.06  -154.313661    2      1      
iter:   9  12:19:19  -6.27  -4.36  -154.313594    2      1      
iter:  10  12:21:26  -6.06  -4.42  -154.313484    2      1      
iter:  11  12:23:33  -5.96  -4.61  -154.313457    2      1      
iter:  12  12:25:40  -6.67  -4.69  -154.313458    1      1      
iter:  13  12:27:46  -6.31  -4.71  -154.313482    2      1      
iter:  14  12:29:53  -6.79  -4.74  -154.313486    2      1      
iter:  15  12:32:00  -6.86  -4.71  -154.313470    2      1      
iter:  16  12:34:07  -6.82  -4.83  -154.313469    2      1      
iter:  17  12:36:14  -7.15  -4.98  -154.313470    2      1      
iter:  18  12:38:22  -7.62  -5.22  -154.313471    2      1      

Converged after 18 iterations.

Dipole moment: (-12.436976, -4.702916, 0.278882) |e|*Ang

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

Kinetic:       -451.365581
Potential:     +328.232722
External:        +0.000000
XC:             -37.884142
Entropy (-ST):   -0.328203
Local:           +6.867632
--------------------------
Free energy:   -154.477572
Extrapolated:  -154.313471

Fermi level: -4.32773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06089    0.22208
  0   208     -4.64054    0.21290
  0   209     -4.63069    0.21198
  0   210     -4.57945    0.20563

  1   207     -4.66719    0.43002
  1   208     -4.43257    0.32910
  1   209     -4.38229    0.28139
  1   210     -4.06255    0.02928



Forces in eV/Ang:
  0 Cu   -0.00979    0.00971    0.04849
  1 Cu   -0.04219    0.01133   -0.15442
  2 Cu    0.00898    0.00212   -0.00250
  3 Cu   -0.02981    0.00973   -0.01812
  4 Cu   -0.04324    0.05910   -0.00718
  5 Cu    0.04469   -0.10125   -0.11574
  6 Cu   -0.00098    0.00265    0.00295
  7 Cu   -0.00033    0.00136    0.02932
  8 Cu    0.06942   -0.06076   -0.00577
  9 Cu   -0.08455    0.09815   -0.13248
 10 Cu    0.00763    0.00167    0.00907
 11 Cu   -0.02385   -0.05073   -0.07969
 12 Cu    0.08581   -0.03092   -0.01170
 13 Cu    0.00835    0.09462    0.00700
 14 Cu    0.00430   -0.01522    0.02429
 15 Cu   -0.00716   -0.01262    0.08235
 16 Cu    0.03722    0.06876    0.06990
 17 Cu    0.04505   -0.00169   -0.00960
 18 Cu    0.00797   -0.00354   -0.00583
 19 Cu   -0.03879    0.02795   -0.01831
 20 Cu   -0.03027    0.01532    0.04003
 21 Cu    0.11741    0.08226   -0.07232
 22 Cu   -0.00799    0.00347    0.01576
 23 Cu    0.02807   -0.04615   -0.04875
 24 Cu   -0.07605    0.01027   -0.00227
 25 Cu    0.06759   -0.00123    0.00896
 26 Cu   -0.01606   -0.00314    0.01049
 27 Cu    0.03930    0.01822   -0.04070
 28 Cu    0.00611   -0.00233    0.11140
 29 Cu   -0.00976    0.00506    0.01235
 30 Cu   -0.00237   -0.00799   -0.00776
 31 Cu   -0.01547    0.06518    0.04589
 32 Cu   -0.03928   -0.07134    0.08168
 33 Cu    0.00919    0.11465   -0.13893
 34 Cu   -0.00269    0.00008   -0.01093
 35 Cu   -0.00242    0.01810   -0.06315
 36 N    -0.02190    0.07990   -0.04067
 37 O    -0.01050   -0.02944    0.11630
 38 C     0.03647    0.09402    0.02315
 39 N    -0.07781    0.15154    0.07949
 40 H     0.14961    0.21648    0.10532
 41 H     0.08611   -0.03465   -0.03436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
              Cu     Cu    Cu              
              Cu    Cu    Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.573931    3.156862   17.591834    ( 0.0000,  0.0000,  0.0000)
  37 O      3.969644    1.393212   20.248689    ( 0.0000,  0.0000,  0.0000)
  38 C      3.296688    0.523079   19.816868    ( 0.0000,  0.0000,  0.0000)
  39 N      2.564864   -0.235351   19.199238    ( 0.0000,  0.0000,  0.0000)
  40 H      2.307889   -1.194294   19.412740    ( 0.0000,  0.0000,  0.0000)
  41 H      2.481147    3.225226   18.608037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.04   +inf  -154.315704    3      1      
iter:   2  12:49:38  -3.99  -3.59  -154.315669    2      1      
iter:   3  12:51:45  -4.61  -3.72  -154.315618    2      1      
iter:   4  12:53:51  -4.63  -3.77  -154.315274    3      1      
iter:   5  12:55:58  -4.98  -3.80  -154.315317    3      1      
iter:   6  12:58:05  -5.19  -3.78  -154.315093    3      1      
iter:   7  13:00:12  -5.41  -4.13  -154.315126    3      1      
iter:   8  13:02:19  -5.73  -4.20  -154.315109    3      1      
iter:   9  13:04:26  -6.46  -4.52  -154.315115    2      1      
iter:  10  13:06:33  -6.19  -4.54  -154.315037    2      1      
iter:  11  13:08:39  -6.12  -4.62  -154.315026    2      1      
iter:  12  13:10:46  -7.00  -4.68  -154.315034    2      1      
iter:  13  13:12:53  -7.21  -4.78  -154.315041    2      1      
iter:  14  13:14:59  -7.11  -4.74  -154.315050    2      1      
iter:  15  13:17:06  -6.82  -4.80  -154.315069    2      1      
iter:  16  13:19:13  -7.66  -5.08  -154.315069    2      1      

Converged after 16 iterations.

Dipole moment: (-12.438387, -4.691108, 0.279330) |e|*Ang

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

Kinetic:       -451.549238
Potential:     +328.375794
External:        +0.000000
XC:             -37.842133
Entropy (-ST):   -0.328171
Local:           +6.864594
--------------------------
Free energy:   -154.479154
Extrapolated:  -154.315069

Fermi level: -4.32707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06039    0.22208
  0   208     -4.63995    0.21290
  0   209     -4.63016    0.21199
  0   210     -4.57899    0.20566

  1   207     -4.66660    0.43003
  1   208     -4.43190    0.32909
  1   209     -4.38146    0.28121
  1   210     -4.06205    0.02932



Forces in eV/Ang:
  0 Cu   -0.00984    0.00967    0.04912
  1 Cu   -0.04225    0.01147   -0.15425
  2 Cu    0.00903    0.00257   -0.00245
  3 Cu   -0.03049    0.01007   -0.01839
  4 Cu   -0.04335    0.05919   -0.00635
  5 Cu    0.04463   -0.10122   -0.11553
  6 Cu   -0.00122    0.00211    0.00296
  7 Cu   -0.00065    0.00107    0.02835
  8 Cu    0.06937   -0.06097   -0.00502
  9 Cu   -0.08465    0.09787   -0.13229
 10 Cu    0.00755    0.00145    0.00882
 11 Cu   -0.02460   -0.05175   -0.07996
 12 Cu    0.08582   -0.03087   -0.01105
 13 Cu    0.00844    0.09498    0.00744
 14 Cu    0.00443   -0.01457    0.02461
 15 Cu   -0.00704   -0.01179    0.08147
 16 Cu    0.03724    0.06886    0.07061
 17 Cu    0.04523   -0.00161   -0.00931
 18 Cu    0.00831   -0.00391   -0.00594
 19 Cu   -0.03683    0.02998   -0.01715
 20 Cu   -0.03023    0.01516    0.04080
 21 Cu    0.11745    0.08208   -0.07220
 22 Cu   -0.00781    0.00359    0.01558
 23 Cu    0.02876   -0.04713   -0.05100
 24 Cu   -0.07601    0.01037   -0.00153
 25 Cu    0.06756   -0.00106    0.00910
 26 Cu   -0.01598   -0.00281    0.01012
 27 Cu    0.03972    0.01896   -0.04109
 28 Cu    0.00621   -0.00220    0.11211
 29 Cu   -0.00988    0.00506    0.01290
 30 Cu   -0.00261   -0.00830   -0.00744
 31 Cu   -0.01433    0.06464    0.04174
 32 Cu   -0.03921   -0.07144    0.08245
 33 Cu    0.00914    0.11439   -0.13874
 34 Cu   -0.00277   -0.00019   -0.01096
 35 Cu   -0.00269    0.01771   -0.06314
 36 N    -0.02658    0.07391   -0.04249
 37 O    -0.04826   -0.13315    0.05770
 38 C     0.06579    0.20817    0.08074
 39 N    -0.05921    0.10785    0.08826
 40 H     0.14088    0.24567    0.08532
 41 H     0.08270   -0.03227   -0.03580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
              Cu     Cu    Cu              
              Cu    Cu    Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574163    3.157014   17.591623    ( 0.0000,  0.0000,  0.0000)
  37 O      3.956567    1.400090   20.255014    ( 0.0000,  0.0000,  0.0000)
  38 C      3.293999    0.524619   19.817245    ( 0.0000,  0.0000,  0.0000)
  39 N      2.564442   -0.236052   19.198905    ( 0.0000,  0.0000,  0.0000)
  40 H      2.321051   -1.198788   19.415892    ( 0.0000,  0.0000,  0.0000)
  41 H      2.485090    3.223378   18.608211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:40  -3.05   +inf  -154.315294    2      1      
iter:   2  13:36:47  -4.01  -3.70  -154.315478    2      1      
iter:   3  13:38:54  -4.63  -3.80  -154.315492    2      1      
iter:   4  13:41:01  -4.82  -3.83  -154.315178    2      1      
iter:   5  13:43:07  -5.03  -3.95  -154.315108    2      1      
iter:   6  13:45:14  -5.58  -4.05  -154.315065    3      1      
iter:   7  13:47:21  -5.52  -4.23  -154.315068    3      1      
iter:   8  13:49:28  -6.08  -4.44  -154.315026    2      1      
iter:   9  13:51:35  -6.43  -4.65  -154.315019    2      1      
iter:  10  13:53:42  -6.72  -4.62  -154.315016    2      1      
iter:  11  13:55:49  -6.36  -4.60  -154.315016    2      1      
iter:  12  13:57:56  -6.80  -4.73  -154.315018    2      1      
iter:  13  14:00:03  -7.68  -4.91  -154.315017    2      1      

Converged after 13 iterations.

Dipole moment: (-12.442830, -4.672238, 0.279510) |e|*Ang

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

Kinetic:       -451.573925
Potential:     +328.383686
External:        +0.000000
XC:             -37.826532
Entropy (-ST):   -0.328211
Local:           +6.865860
--------------------------
Free energy:   -154.479123
Extrapolated:  -154.315017

Fermi level: -4.32682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06022    0.22208
  0   208     -4.63951    0.21289
  0   209     -4.62996    0.21199
  0   210     -4.57889    0.20569

  1   207     -4.66636    0.43003
  1   208     -4.43156    0.32902
  1   209     -4.38113    0.28113
  1   210     -4.06200    0.02938



Forces in eV/Ang:
  0 Cu   -0.00996    0.00990    0.04965
  1 Cu   -0.04181    0.01216   -0.15507
  2 Cu    0.00982    0.00191   -0.00232
  3 Cu   -0.02924    0.01065   -0.01642
  4 Cu   -0.04358    0.05931   -0.00556
  5 Cu    0.04515   -0.10165   -0.11750
  6 Cu   -0.00160    0.00258    0.00292
  7 Cu   -0.00041    0.00150    0.03049
  8 Cu    0.06898   -0.06178   -0.00458
  9 Cu   -0.08479    0.09813   -0.13383
 10 Cu    0.00794    0.00207    0.00959
 11 Cu   -0.02358   -0.05129   -0.07698
 12 Cu    0.08588   -0.03033   -0.01011
 13 Cu    0.00835    0.09616    0.00706
 14 Cu    0.00491   -0.01528    0.02465
 15 Cu   -0.00663   -0.01181    0.08320
 16 Cu    0.03755    0.06934    0.07163
 17 Cu    0.04579   -0.00209   -0.01035
 18 Cu    0.00874   -0.00412   -0.00710
 19 Cu   -0.03670    0.02791   -0.01364
 20 Cu   -0.02993    0.01450    0.04120
 21 Cu    0.11803    0.08204   -0.07365
 22 Cu   -0.00775    0.00497    0.01637
 23 Cu    0.02709   -0.04571   -0.04869
 24 Cu   -0.07593    0.01081   -0.00086
 25 Cu    0.06717   -0.00102    0.00811
 26 Cu   -0.01696   -0.00386    0.00962
 27 Cu    0.03815    0.01895   -0.03951
 28 Cu    0.00613   -0.00168    0.11326
 29 Cu   -0.01098    0.00438    0.01145
 30 Cu   -0.00278   -0.00878   -0.00841
 31 Cu   -0.01309    0.06249    0.04052
 32 Cu   -0.03909   -0.07234    0.08316
 33 Cu    0.00861    0.11389   -0.14013
 34 Cu   -0.00322    0.00021   -0.01009
 35 Cu   -0.00222    0.02173   -0.06315
 36 N    -0.02786    0.05967   -0.03658
 37 O    -0.00027   -0.23522    0.02193
 38 C     0.05389    0.25684    0.11663
 39 N    -0.03723    0.05949    0.10535
 40 H     0.12161    0.27690    0.05476
 41 H     0.07686   -0.02830   -0.03275

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
              Cu     Cu    Cu              
              Cu    Cu    Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574410    3.157122   17.591302    ( 0.0000,  0.0000,  0.0000)
  37 O      3.944662    1.405771   20.262470    ( 0.0000,  0.0000,  0.0000)
  38 C      3.291549    0.526840   19.817553    ( 0.0000,  0.0000,  0.0000)
  39 N      2.564540   -0.235567   19.198398    ( 0.0000,  0.0000,  0.0000)
  40 H      2.334697   -1.201115   19.419675    ( 0.0000,  0.0000,  0.0000)
  41 H      2.490028    3.221444   18.608252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:39  -3.09   +inf  -154.316685    3      1      
iter:   2  14:23:46  -4.05  -3.72  -154.316701    2      1      
iter:   3  14:25:54  -4.66  -3.75  -154.316986    2      1      
iter:   4  14:28:01  -4.36  -3.72  -154.315754    2      1      
iter:   5  14:30:08  -4.86  -3.89  -154.315870    2      1      
iter:   6  14:32:15  -5.56  -3.93  -154.315649    3      1      
iter:   7  14:34:22  -4.99  -4.06  -154.315686    3      1      
iter:   8  14:36:30  -5.54  -4.21  -154.315528    3      1      
iter:   9  14:38:37  -5.97  -4.45  -154.315540    3      1      
iter:  10  14:40:44  -6.66  -4.41  -154.315539    2      1      
iter:  11  14:42:51  -6.52  -4.44  -154.315535    2      1      
iter:  12  14:44:59  -6.67  -4.71  -154.315555    2      1      
iter:  13  14:47:06  -6.99  -4.68  -154.315563    2      1      
iter:  14  14:49:13  -7.26  -4.68  -154.315562    2      1      
iter:  15  14:51:19  -6.73  -4.72  -154.315532    3      1      
iter:  16  14:53:26  -7.06  -5.00  -154.315526    2      1      
iter:  17  14:55:33  -7.56  -5.01  -154.315524    2      1      

Converged after 17 iterations.

Dipole moment: (-12.444592, -4.655455, 0.280694) |e|*Ang

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

Kinetic:       -451.452671
Potential:     +328.274128
External:        +0.000000
XC:             -37.839702
Entropy (-ST):   -0.328174
Local:           +6.866808
--------------------------
Free energy:   -154.479611
Extrapolated:  -154.315524

Fermi level: -4.32608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05966    0.22208
  0   208     -4.63905    0.21291
  0   209     -4.62936    0.21201
  0   210     -4.57826    0.20570

  1   207     -4.66575    0.43005
  1   208     -4.43087    0.32906
  1   209     -4.38023    0.28097
  1   210     -4.06139    0.02942



Forces in eV/Ang:
  0 Cu   -0.00977    0.00977    0.04688
  1 Cu   -0.04231    0.01113   -0.15515
  2 Cu    0.00909    0.00298   -0.00181
  3 Cu   -0.03000    0.01100   -0.01600
  4 Cu   -0.04343    0.05896   -0.00818
  5 Cu    0.04433   -0.10113   -0.11641
  6 Cu   -0.00115    0.00216    0.00328
  7 Cu   -0.00013    0.00091    0.03021
  8 Cu    0.06943   -0.06086   -0.00702
  9 Cu   -0.08469    0.09793   -0.13310
 10 Cu    0.00804    0.00131    0.00946
 11 Cu   -0.02415   -0.05187   -0.07775
 12 Cu    0.08579   -0.03086   -0.01314
 13 Cu    0.00844    0.09485    0.00687
 14 Cu    0.00403   -0.01511    0.02534
 15 Cu   -0.00669   -0.01115    0.08374
 16 Cu    0.03728    0.06862    0.06885
 17 Cu    0.04529   -0.00181   -0.00995
 18 Cu    0.00747   -0.00387   -0.00621
 19 Cu   -0.03677    0.02838   -0.01239
 20 Cu   -0.03028    0.01528    0.03886
 21 Cu    0.11711    0.08234   -0.07336
 22 Cu   -0.00812    0.00351    0.01594
 23 Cu    0.02773   -0.04657   -0.05034
 24 Cu   -0.07605    0.01055   -0.00367
 25 Cu    0.06756   -0.00106    0.00846
 26 Cu   -0.01524   -0.00307    0.00972
 27 Cu    0.03890    0.01918   -0.03882
 28 Cu    0.00629   -0.00240    0.11020
 29 Cu   -0.00967    0.00502    0.01252
 30 Cu   -0.00217   -0.00800   -0.00732
 31 Cu   -0.01159    0.06201    0.03778
 32 Cu   -0.03916   -0.07139    0.08049
 33 Cu    0.00938    0.11475   -0.13979
 34 Cu   -0.00300   -0.00005   -0.01016
 35 Cu   -0.00210    0.02346   -0.06296
 36 N    -0.03102    0.05532   -0.03825
 37 O     0.03814   -0.23331   -0.01318
 38 C     0.05641    0.29794    0.16296
 39 N    -0.04492    0.01478    0.10159
 40 H     0.09523    0.28332    0.03954
 41 H     0.06872   -0.02446   -0.02506

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
              Cu     Cu    Cu              
              Cu    Cu    Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574650    3.157448   17.590383    ( 0.0000,  0.0000,  0.0000)
  37 O      3.934871    1.410974   20.272050    ( 0.0000,  0.0000,  0.0000)
  38 C      3.290516    0.530618   19.818035    ( 0.0000,  0.0000,  0.0000)
  39 N      2.564347   -0.231551   19.197519    ( 0.0000,  0.0000,  0.0000)
  40 H      2.348880   -1.199360   19.425267    ( 0.0000,  0.0000,  0.0000)
  41 H      2.496817    3.219320   18.607843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.08   +inf  -154.317205    3      1      
iter:   2  15:09:01  -4.02  -3.68  -154.317353    2      1      
iter:   3  15:11:08  -4.63  -3.71  -154.317552    2      1      
iter:   4  15:13:14  -4.75  -3.67  -154.316890    3      1      
iter:   5  15:15:21  -4.96  -3.85  -154.316892    2      1      
iter:   6  15:17:28  -5.53  -3.80  -154.316725    3      1      
iter:   7  15:19:35  -5.44  -3.93  -154.316660    3      1      
iter:   8  15:21:42  -5.54  -4.10  -154.316726    2      1      
iter:   9  15:23:49  -6.30  -4.49  -154.316738    2      1      
iter:  10  15:25:56  -6.99  -4.52  -154.316734    2      1      
iter:  11  15:28:03  -6.39  -4.53  -154.316666    2      1      
iter:  12  15:30:10  -6.38  -4.64  -154.316681    2      1      
iter:  13  15:32:17  -7.09  -4.66  -154.316674    2      1      
iter:  14  15:34:24  -7.29  -4.69  -154.316660    2      1      
iter:  15  15:36:31  -6.83  -4.75  -154.316640    2      1      
iter:  16  15:38:38  -7.37  -4.68  -154.316649    2      1      
iter:  17  15:40:44  -7.10  -4.69  -154.316661    2      1      
iter:  18  15:42:47  -7.01  -4.86  -154.316668    2      1      
iter:  19  15:44:50  -7.60  -5.06  -154.316671    2      1      

Converged after 19 iterations.

Dipole moment: (-12.440954, -4.647289, 0.282570) |e|*Ang

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

Kinetic:       -451.330585
Potential:     +328.172307
External:        +0.000000
XC:             -37.857889
Entropy (-ST):   -0.328111
Local:           +6.863552
--------------------------
Free energy:   -154.480727
Extrapolated:  -154.316671

Fermi level: -4.32357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05733    0.22208
  0   208     -4.63656    0.21291
  0   209     -4.62687    0.21201
  0   210     -4.57589    0.20572

  1   207     -4.66335    0.43006
  1   208     -4.42839    0.32908
  1   209     -4.37758    0.28082
  1   210     -4.05889    0.02942



Forces in eV/Ang:
  0 Cu   -0.00983    0.00973    0.04834
  1 Cu   -0.04234    0.01115   -0.15450
  2 Cu    0.00945    0.00305   -0.00156
  3 Cu   -0.03041    0.01141   -0.01853
  4 Cu   -0.04353    0.05902   -0.00675
  5 Cu    0.04435   -0.10110   -0.11592
  6 Cu   -0.00110    0.00224    0.00348
  7 Cu    0.00029    0.00030    0.02723
  8 Cu    0.06938   -0.06104   -0.00554
  9 Cu   -0.08468    0.09792   -0.13239
 10 Cu    0.00798    0.00131    0.00971
 11 Cu   -0.02527   -0.05213   -0.07999
 12 Cu    0.08582   -0.03079   -0.01161
 13 Cu    0.00847    0.09504    0.00786
 14 Cu    0.00354   -0.01511    0.02493
 15 Cu   -0.00691   -0.01027    0.08090
 16 Cu    0.03733    0.06877    0.07026
 17 Cu    0.04537   -0.00176   -0.00926
 18 Cu    0.00749   -0.00376   -0.00708
 19 Cu   -0.03854    0.02657   -0.01474
 20 Cu   -0.03022    0.01512    0.04036
 21 Cu    0.11722    0.08228   -0.07267
 22 Cu   -0.00786    0.00346    0.01593
 23 Cu    0.02786   -0.04682   -0.05472
 24 Cu   -0.07594    0.01063   -0.00203
 25 Cu    0.06756   -0.00110    0.00922
 26 Cu   -0.01502   -0.00341    0.00881
 27 Cu    0.03976    0.01913   -0.04192
 28 Cu    0.00633   -0.00226    0.11168
 29 Cu   -0.00992    0.00493    0.01348
 30 Cu   -0.00254   -0.00745   -0.00777
 31 Cu   -0.00883    0.06087    0.02955
 32 Cu   -0.03913   -0.07152    0.08198
 33 Cu    0.00925    0.11471   -0.13899
 34 Cu   -0.00301   -0.00039   -0.01023
 35 Cu   -0.00072    0.03074   -0.06895
 36 N    -0.02392    0.03890   -0.02182
 37 O     0.07046   -0.22594   -0.00559
 38 C     0.03828    0.34045    0.21469
 39 N    -0.01874   -0.06069    0.11136
 40 H     0.06750    0.27329    0.01597
 41 H     0.05985   -0.01949   -0.01855

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
              Cu     Cu    Cu              
              Cu    Cu    Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574789    3.157838   17.589819    ( 0.0000,  0.0000,  0.0000)
  37 O      3.924027    1.417089   20.280478    ( 0.0000,  0.0000,  0.0000)
  38 C      3.287686    0.534614   19.819256    ( 0.0000,  0.0000,  0.0000)
  39 N      2.564390   -0.229516   19.197163    ( 0.0000,  0.0000,  0.0000)
  40 H      2.362736   -1.199357   19.429401    ( 0.0000,  0.0000,  0.0000)
  41 H      2.502587    3.217416   18.607627    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:11  -3.09   +inf  -154.317550    2      1      
iter:   2  15:56:18  -4.04  -3.74  -154.317738    2      1      
iter:   3  15:58:25  -4.66  -3.80  -154.317927    2      1      
iter:   4  16:00:31  -4.81  -3.74  -154.317289    3      1      
iter:   5  16:02:38  -5.03  -3.90  -154.317217    2      1      
iter:   6  16:04:45  -5.53  -3.94  -154.317142    3      1      
iter:   7  16:06:52  -5.30  -4.13  -154.317294    3      1      
iter:   8  16:08:59  -5.75  -4.29  -154.317168    3      1      
iter:   9  16:11:06  -6.43  -4.51  -154.317173    2      1      
iter:  10  16:13:13  -6.88  -4.49  -154.317168    2      1      
iter:  11  16:15:21  -6.27  -4.50  -154.317143    2      1      
iter:  12  16:17:28  -6.82  -4.82  -154.317170    2      1      
iter:  13  16:19:35  -7.52  -4.79  -154.317169    2      1      

Converged after 13 iterations.

Dipole moment: (-12.445158, -4.625972, 0.284093) |e|*Ang

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

Kinetic:       -451.211371
Potential:     +328.068303
External:        +0.000000
XC:             -37.868588
Entropy (-ST):   -0.328079
Local:           +6.858526
--------------------------
Free energy:   -154.481209
Extrapolated:  -154.317169

Fermi level: -4.32162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05562    0.22208
  0   208     -4.63451    0.21290
  0   209     -4.62483    0.21200
  0   210     -4.57390    0.20572

  1   207     -4.66149    0.43007
  1   208     -4.42644    0.32908
  1   209     -4.37547    0.28065
  1   210     -4.05700    0.02943



Forces in eV/Ang:
  0 Cu   -0.00979    0.00977    0.04909
  1 Cu   -0.04245    0.01086   -0.15346
  2 Cu    0.00929    0.00315   -0.00197
  3 Cu   -0.03022    0.01161   -0.02271
  4 Cu   -0.04355    0.05889   -0.00591
  5 Cu    0.04410   -0.10108   -0.11497
  6 Cu   -0.00105    0.00240    0.00326
  7 Cu    0.00093    0.00142    0.02354
  8 Cu    0.06939   -0.06098   -0.00478
  9 Cu   -0.08466    0.09803   -0.13132
 10 Cu    0.00839    0.00118    0.00916
 11 Cu   -0.02434   -0.05258   -0.08219
 12 Cu    0.08577   -0.03077   -0.01079
 13 Cu    0.00858    0.09484    0.00908
 14 Cu    0.00321   -0.01612    0.02356
 15 Cu   -0.00745   -0.01106    0.07725
 16 Cu    0.03735    0.06865    0.07101
 17 Cu    0.04541   -0.00188   -0.00850
 18 Cu    0.00632   -0.00340   -0.00876
 19 Cu   -0.03930    0.02757   -0.01590
 20 Cu   -0.03022    0.01516    0.04123
 21 Cu    0.11700    0.08258   -0.07182
 22 Cu   -0.00829    0.00332    0.01534
 23 Cu    0.02691   -0.04800   -0.05919
 24 Cu   -0.07591    0.01072   -0.00118
 25 Cu    0.06752   -0.00113    0.01046
 26 Cu   -0.01420   -0.00371    0.00747
 27 Cu    0.04008    0.01910   -0.04667
 28 Cu    0.00637   -0.00233    0.11229
 29 Cu   -0.00970    0.00480    0.01468
 30 Cu   -0.00167   -0.00692   -0.00910
 31 Cu   -0.00742    0.06139    0.02142
 32 Cu   -0.03908   -0.07148    0.08260
 33 Cu    0.00938    0.11507   -0.13810
 34 Cu   -0.00307   -0.00000   -0.01090
 35 Cu   -0.00046    0.03475   -0.07380
 36 N    -0.03048    0.02454   -0.01747
 37 O     0.05784   -0.25899   -0.00254
 38 C     0.03726    0.36871    0.24923
 39 N    -0.01549   -0.09916    0.11619
 40 H     0.04698    0.25308    0.00197
 41 H     0.04710   -0.01111   -0.01224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
              Cu           Cu              
              Cu    CCu   Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574725    3.158235   17.589235    ( 0.0000,  0.0000,  0.0000)
  37 O      3.912291    1.423578   20.288866    ( 0.0000,  0.0000,  0.0000)
  38 C      3.283767    0.539421   19.821059    ( 0.0000,  0.0000,  0.0000)
  39 N      2.564021   -0.227505   19.197470    ( 0.0000,  0.0000,  0.0000)
  40 H      2.376642   -1.199868   19.432593    ( 0.0000,  0.0000,  0.0000)
  41 H      2.507874    3.215794   18.607313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.03   +inf  -154.317895    3      1      
iter:   2  16:47:26  -3.98  -3.65  -154.317920    3      1      
iter:   3  16:49:33  -4.62  -3.73  -154.317962    2      1      
iter:   4  16:51:39  -5.10  -3.73  -154.317632    3      1      
iter:   5  16:53:46  -5.15  -3.82  -154.317363    3      1      
iter:   6  16:55:53  -5.82  -3.82  -154.317366    2      1      
iter:   7  16:58:00  -6.06  -3.83  -154.317412    2      1      
iter:   8  17:00:06  -6.04  -3.86  -154.317335    2      1      
iter:   9  17:02:13  -4.86  -3.82  -154.317128    3      1      
iter:  10  17:04:20  -5.42  -3.96  -154.317005    2      1      
iter:  11  17:06:27  -5.82  -4.19  -154.316946    2      1      
iter:  12  17:08:34  -6.17  -4.29  -154.316944    2      1      
iter:  13  17:10:41  -5.87  -4.34  -154.316987    3      1      
iter:  14  17:12:48  -6.20  -4.50  -154.317027    2      1      
iter:  15  17:14:55  -6.96  -4.46  -154.317015    2      1      
iter:  16  17:17:02  -7.32  -4.51  -154.316993    2      1      
iter:  17  17:19:09  -6.55  -4.59  -154.317011    3      1      
iter:  18  17:21:16  -7.05  -4.93  -154.316994    2      1      
iter:  19  17:23:18  -7.71  -4.97  -154.316987    2      1      

Converged after 19 iterations.

Dipole moment: (-12.452893, -4.599758, 0.284285) |e|*Ang

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

Kinetic:       -451.274251
Potential:     +328.131695
External:        +0.000000
XC:             -37.862695
Entropy (-ST):   -0.328003
Local:           +6.852265
--------------------------
Free energy:   -154.480988
Extrapolated:  -154.316987

Fermi level: -4.32161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05562    0.22208
  0   208     -4.63475    0.21293
  0   209     -4.62513    0.21203
  0   210     -4.57447    0.20580

  1   207     -4.66164    0.43010
  1   208     -4.42663    0.32925
  1   209     -4.37525    0.28044
  1   210     -4.05707    0.02946



Forces in eV/Ang:
  0 Cu   -0.00979    0.00959    0.04832
  1 Cu   -0.04242    0.01097   -0.15453
  2 Cu    0.01018    0.00342   -0.00124
  3 Cu   -0.03049    0.01140   -0.01648
  4 Cu   -0.04360    0.05911   -0.00678
  5 Cu    0.04446   -0.10093   -0.11604
  6 Cu   -0.00098    0.00213    0.00340
  7 Cu    0.00149    0.00069    0.02889
  8 Cu    0.06945   -0.06100   -0.00554
  9 Cu   -0.08476    0.09789   -0.13237
 10 Cu    0.00756    0.00124    0.00980
 11 Cu   -0.02586   -0.05241   -0.07684
 12 Cu    0.08578   -0.03088   -0.01166
 13 Cu    0.00840    0.09509    0.00834
 14 Cu    0.00281   -0.01459    0.02491
 15 Cu   -0.00764   -0.00982    0.08293
 16 Cu    0.03736    0.06873    0.07033
 17 Cu    0.04539   -0.00160   -0.00885
 18 Cu    0.00793   -0.00360   -0.00742
 19 Cu   -0.04117    0.02547   -0.01193
 20 Cu   -0.03028    0.01513    0.04048
 21 Cu    0.11724    0.08208   -0.07253
 22 Cu   -0.00741    0.00334    0.01589
 23 Cu    0.02784   -0.04773   -0.05504
 24 Cu   -0.07589    0.01061   -0.00190
 25 Cu    0.06765   -0.00120    0.00924
 26 Cu   -0.01459   -0.00381    0.00757
 27 Cu    0.04061    0.01816   -0.04111
 28 Cu    0.00640   -0.00223    0.11158
 29 Cu   -0.01006    0.00499    0.01411
 30 Cu   -0.00347   -0.00672   -0.00749
 31 Cu   -0.00626    0.06044    0.02117
 32 Cu   -0.03904   -0.07141    0.08224
 33 Cu    0.00923    0.11474   -0.13864
 34 Cu   -0.00316   -0.00137   -0.01017
 35 Cu    0.00010    0.04152   -0.07397
 36 N    -0.01562    0.00948   -0.01126
 37 O     0.05051   -0.25427   -0.02629
 38 C    -0.00992    0.36739    0.26102
 39 N     0.02236   -0.15543    0.11585
 40 H     0.03672    0.25778   -0.01422
 41 H     0.03338   -0.00194   -0.00055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                           Cu              
              Cu    CCu   Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574729    3.158560   17.588744    ( 0.0000,  0.0000,  0.0000)
  37 O      3.899798    1.430718   20.295931    ( 0.0000,  0.0000,  0.0000)
  38 C      3.278642    0.544097   19.823012    ( 0.0000,  0.0000,  0.0000)
  39 N      2.563351   -0.226713   19.198279    ( 0.0000,  0.0000,  0.0000)
  40 H      2.390274   -1.201820   19.434374    ( 0.0000,  0.0000,  0.0000)
  41 H      2.512053    3.214484   18.607091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.02   +inf  -154.317105    2      1      
iter:   2  17:34:45  -3.97  -3.72  -154.317358    2      1      
iter:   3  17:36:52  -4.62  -3.79  -154.317464    2      1      
iter:   4  17:38:58  -4.97  -3.75  -154.317154    2      1      
iter:   5  17:41:05  -4.83  -3.95  -154.317031    2      1      
iter:   6  17:43:12  -5.57  -4.01  -154.317003    2      1      
iter:   7  17:45:19  -5.95  -4.03  -154.316890    3      1      
iter:   8  17:47:26  -5.48  -4.16  -154.316871    3      1      
iter:   9  17:49:33  -6.02  -4.21  -154.316845    2      1      
iter:  10  17:51:40  -6.53  -4.44  -154.316841    2      1      
iter:  11  17:53:47  -6.53  -4.55  -154.316839    2      1      
iter:  12  17:55:54  -6.49  -4.66  -154.316853    2      1      
iter:  13  17:58:00  -7.39  -4.50  -154.316851    2      1      
iter:  14  18:00:07  -6.11  -4.51  -154.316867    2      1      
iter:  15  18:02:14  -6.83  -4.77  -154.316862    2      1      
iter:  16  18:04:21  -7.61  -4.90  -154.316863    2      1      

Converged after 16 iterations.

Dipole moment: (-12.465508, -4.564585, 0.284719) |e|*Ang

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

Kinetic:       -451.239439
Potential:     +328.104794
External:        +0.000000
XC:             -37.861999
Entropy (-ST):   -0.327970
Local:           +6.843767
--------------------------
Free energy:   -154.480848
Extrapolated:  -154.316863

Fermi level: -4.32123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05538    0.22208
  0   208     -4.63438    0.21293
  0   209     -4.62486    0.21204
  0   210     -4.57436    0.20585

  1   207     -4.66139    0.43011
  1   208     -4.42633    0.32931
  1   209     -4.37469    0.28025
  1   210     -4.05671    0.02946



Forces in eV/Ang:
  0 Cu   -0.00974    0.00957    0.04797
  1 Cu   -0.04254    0.01076   -0.15512
  2 Cu    0.01013    0.00355   -0.00187
  3 Cu   -0.03063    0.01099   -0.01917
  4 Cu   -0.04362    0.05913   -0.00702
  5 Cu    0.04427   -0.10085   -0.11662
  6 Cu   -0.00118    0.00233    0.00294
  7 Cu    0.00129    0.00124    0.02615
  8 Cu    0.06953   -0.06097   -0.00580
  9 Cu   -0.08480    0.09784   -0.13272
 10 Cu    0.00780    0.00089    0.00944
 11 Cu   -0.02554   -0.05251   -0.07839
 12 Cu    0.08577   -0.03093   -0.01190
 13 Cu    0.00841    0.09499    0.00792
 14 Cu    0.00287   -0.01469    0.02432
 15 Cu   -0.00741   -0.01066    0.07984
 16 Cu    0.03729    0.06867    0.07003
 17 Cu    0.04539   -0.00155   -0.00945
 18 Cu    0.00768   -0.00343   -0.00841
 19 Cu   -0.04070    0.02616   -0.01304
 20 Cu   -0.03034    0.01515    0.04027
 21 Cu    0.11709    0.08210   -0.07315
 22 Cu   -0.00752    0.00329    0.01559
 23 Cu    0.02731   -0.04754   -0.05721
 24 Cu   -0.07590    0.01064   -0.00217
 25 Cu    0.06772   -0.00119    0.00875
 26 Cu   -0.01449   -0.00382    0.00691
 27 Cu    0.04063    0.01776   -0.04457
 28 Cu    0.00650   -0.00230    0.11123
 29 Cu   -0.00995    0.00506    0.01380
 30 Cu   -0.00314   -0.00656   -0.00809
 31 Cu   -0.00687    0.06171    0.01597
 32 Cu   -0.03904   -0.07133    0.08195
 33 Cu    0.00938    0.11485   -0.13914
 34 Cu   -0.00322   -0.00146   -0.01061
 35 Cu    0.00073    0.04439   -0.07732
 36 N    -0.01213   -0.00194   -0.00538
 37 O    -0.03272   -0.27156   -0.06555
 38 C    -0.00724    0.36124    0.27296
 39 N     0.05015   -0.17905    0.12675
 40 H     0.03308    0.26276   -0.02708
 41 H     0.02366    0.00569    0.00248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                           Cu              
              Cu    CCu   Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574774    3.158782   17.588300    ( 0.0000,  0.0000,  0.0000)
  37 O      3.887081    1.437105   20.303287    ( 0.0000,  0.0000,  0.0000)
  38 C      3.273699    0.548874   19.825346    ( 0.0000,  0.0000,  0.0000)
  39 N      2.563388   -0.226033   19.199205    ( 0.0000,  0.0000,  0.0000)
  40 H      2.403937   -1.202544   19.436898    ( 0.0000,  0.0000,  0.0000)
  41 H      2.516734    3.213072   18.606928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:37  -3.02   +inf  -154.318094    3      1      
iter:   2  18:17:44  -3.98  -3.66  -154.318248    2      1      
iter:   3  18:19:51  -4.62  -3.76  -154.318233    2      1      
iter:   4  18:21:57  -4.66  -3.81  -154.317835    3      1      
iter:   5  18:24:04  -5.05  -3.92  -154.317837    3      1      
iter:   6  18:26:11  -5.25  -3.92  -154.317650    3      1      
iter:   7  18:28:17  -5.41  -4.12  -154.317630    3      1      
iter:   8  18:30:24  -5.90  -4.28  -154.317614    2      1      
iter:   9  18:32:31  -6.37  -4.50  -154.317626    2      1      
iter:  10  18:34:38  -6.89  -4.51  -154.317629    2      1      
iter:  11  18:36:45  -6.25  -4.60  -154.317676    2      1      
iter:  12  18:38:52  -6.42  -4.58  -154.317703    2      1      
iter:  13  18:40:59  -6.99  -4.60  -154.317673    2      1      
iter:  14  18:43:06  -6.56  -4.74  -154.317620    2      1      
iter:  15  18:45:13  -7.19  -4.93  -154.317617    2      1      
iter:  16  18:47:21  -7.57  -4.97  -154.317625    2      1      

Converged after 16 iterations.

Dipole moment: (-12.478403, -4.528222, 0.285285) |e|*Ang

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

Kinetic:       -451.017562
Potential:     +327.926573
External:        +0.000000
XC:             -37.897105
Entropy (-ST):   -0.327953
Local:           +6.834446
--------------------------
Free energy:   -154.481602
Extrapolated:  -154.317625

Fermi level: -4.32048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05472    0.22208
  0   208     -4.63361    0.21293
  0   209     -4.62420    0.21205
  0   210     -4.57385    0.20588

  1   207     -4.66072    0.43012
  1   208     -4.42565    0.32938
  1   209     -4.37378    0.28008
  1   210     -4.05608    0.02949



Forces in eV/Ang:
  0 Cu   -0.00968    0.00950    0.04754
  1 Cu   -0.04255    0.01079   -0.15533
  2 Cu    0.01061    0.00380   -0.00239
  3 Cu   -0.03039    0.01086   -0.01526
  4 Cu   -0.04363    0.05921   -0.00745
  5 Cu    0.04441   -0.10074   -0.11685
  6 Cu   -0.00108    0.00227    0.00210
  7 Cu    0.00086    0.00067    0.02971
  8 Cu    0.06959   -0.06094   -0.00618
  9 Cu   -0.08485    0.09777   -0.13306
 10 Cu    0.00755    0.00086    0.00881
 11 Cu   -0.02571   -0.05196   -0.07437
 12 Cu    0.08572   -0.03103   -0.01237
 13 Cu    0.00831    0.09511    0.00799
 14 Cu    0.00260   -0.01424    0.02418
 15 Cu   -0.00642   -0.00988    0.08437
 16 Cu    0.03732    0.06869    0.06978
 17 Cu    0.04537   -0.00141   -0.00903
 18 Cu    0.00801   -0.00348   -0.00921
 19 Cu   -0.04119    0.02451   -0.01007
 20 Cu   -0.03041    0.01513    0.03995
 21 Cu    0.11720    0.08187   -0.07325
 22 Cu   -0.00718    0.00329    0.01503
 23 Cu    0.02714   -0.04625   -0.05435
 24 Cu   -0.07589    0.01063   -0.00266
 25 Cu    0.06780   -0.00126    0.00857
 26 Cu   -0.01448   -0.00402    0.00597
 27 Cu    0.03934    0.01804   -0.03883
 28 Cu    0.00649   -0.00224    0.11083
 29 Cu   -0.01009    0.00515    0.01394
 30 Cu   -0.00373   -0.00640   -0.00858
 31 Cu   -0.00494    0.05899    0.01550
 32 Cu   -0.03898   -0.07137    0.08166
 33 Cu    0.00925    0.11475   -0.13914
 34 Cu   -0.00336   -0.00198   -0.01110
 35 Cu    0.00097    0.04906   -0.07689
 36 N    -0.00838   -0.01204    0.00296
 37 O    -0.02717   -0.17510   -0.05203
 38 C    -0.03942    0.30654    0.24702
 39 N     0.07676   -0.16644    0.12145
 40 H     0.02278    0.24557   -0.03398
 41 H     0.01621    0.01407    0.00472

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                           Cu              
              Cu    CCu   Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574793    3.158949   17.587891    ( 0.0000,  0.0000,  0.0000)
  37 O      3.874377    1.444609   20.310426    ( 0.0000,  0.0000,  0.0000)
  38 C      3.268289    0.553753   19.827881    ( 0.0000,  0.0000,  0.0000)
  39 N      2.563189   -0.225335   19.200408    ( 0.0000,  0.0000,  0.0000)
  40 H      2.417333   -1.203493   19.438784    ( 0.0000,  0.0000,  0.0000)
  41 H      2.520966    3.211907   18.606678    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.00   +inf  -154.319387    3      1      
iter:   2  19:02:49  -3.95  -3.78  -154.319686    2      1      
iter:   3  19:04:56  -4.58  -3.81  -154.319909    2      1      
iter:   4  19:07:03  -4.74  -3.75  -154.319408    2      1      
iter:   5  19:09:10  -4.74  -3.93  -154.319527    2      1      
iter:   6  19:11:17  -5.40  -3.95  -154.319304    3      1      
iter:   7  19:13:23  -5.73  -4.10  -154.319168    3      1      
iter:   8  19:15:31  -5.41  -4.23  -154.319098    2      1      
iter:   9  19:17:38  -5.46  -4.49  -154.319193    2      1      
iter:  10  19:19:45  -6.23  -4.50  -154.319152    2      1      
iter:  11  19:21:52  -6.13  -4.55  -154.319151    2      1      
iter:  12  19:23:59  -6.15  -4.60  -154.319172    2      1      
iter:  13  19:26:06  -6.79  -4.64  -154.319125    2      1      
iter:  14  19:28:09  -6.90  -4.79  -154.319114    2      1      
iter:  15  19:30:11  -7.42  -5.00  -154.319114    2      1      

Converged after 15 iterations.

Dipole moment: (-12.492262, -4.490939, 0.284874) |e|*Ang

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

Kinetic:       -451.103567
Potential:     +328.017532
External:        +0.000000
XC:             -37.888676
Entropy (-ST):   -0.327943
Local:           +6.819569
--------------------------
Free energy:   -154.483085
Extrapolated:  -154.319114

Fermi level: -4.32102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05544    0.22208
  0   208     -4.63408    0.21292
  0   209     -4.62474    0.21205
  0   210     -4.57450    0.20590

  1   207     -4.66137    0.43014
  1   208     -4.42620    0.32939
  1   209     -4.37419    0.27995
  1   210     -4.05668    0.02951



Forces in eV/Ang:
  0 Cu   -0.00974    0.00975    0.04728
  1 Cu   -0.04260    0.01067   -0.15486
  2 Cu    0.00995    0.00372   -0.00014
  3 Cu   -0.03037    0.01226   -0.01737
  4 Cu   -0.04378    0.05895   -0.00745
  5 Cu    0.04403   -0.10099   -0.11668
  6 Cu   -0.00101    0.00205    0.00425
  7 Cu    0.00215    0.00105    0.02730
  8 Cu    0.06951   -0.06112   -0.00642
  9 Cu   -0.08478    0.09799   -0.13256
 10 Cu    0.00810    0.00115    0.01063
 11 Cu   -0.02424   -0.05217   -0.07532
 12 Cu    0.08583   -0.03070   -0.01240
 13 Cu    0.00845    0.09511    0.00851
 14 Cu    0.00224   -0.01554    0.02509
 15 Cu   -0.00746   -0.01068    0.08093
 16 Cu    0.03743    0.06857    0.06971
 17 Cu    0.04546   -0.00188   -0.00921
 18 Cu    0.00644   -0.00360   -0.00846
 19 Cu   -0.04416    0.02301   -0.01130
 20 Cu   -0.03030    0.01509    0.03978
 21 Cu    0.11693    0.08235   -0.07322
 22 Cu   -0.00769    0.00345    0.01647
 23 Cu    0.02534   -0.04727   -0.05673
 24 Cu   -0.07593    0.01097   -0.00273
 25 Cu    0.06766   -0.00107    0.00915
 26 Cu   -0.01339   -0.00438    0.00732
 27 Cu    0.04053    0.01834   -0.04306
 28 Cu    0.00654   -0.00239    0.11077
 29 Cu   -0.00982    0.00472    0.01432
 30 Cu   -0.00238   -0.00624   -0.00774
 31 Cu   -0.00324    0.05938    0.00956
 32 Cu   -0.03897   -0.07153    0.08136
 33 Cu    0.00946    0.11520   -0.13915
 34 Cu   -0.00335   -0.00055   -0.00926
 35 Cu    0.00167    0.05303   -0.08048
 36 N    -0.00133   -0.02111    0.00597
 37 O    -0.10800   -0.13938   -0.06060
 38 C    -0.03983    0.31486    0.26430
 39 N     0.10014   -0.16782    0.12004
 40 H     0.01144    0.24024   -0.03316
 41 H     0.01094    0.02110    0.00846

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                           Cu              
              Cu    CCu   Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574857    3.158996   17.587466    ( 0.0000,  0.0000,  0.0000)
  37 O      3.861176    1.452561   20.316983    ( 0.0000,  0.0000,  0.0000)
  38 C      3.262639    0.558673   19.830660    ( 0.0000,  0.0000,  0.0000)
  39 N      2.562671   -0.224823   19.202219    ( 0.0000,  0.0000,  0.0000)
  40 H      2.430239   -1.205124   19.440038    ( 0.0000,  0.0000,  0.0000)
  41 H      2.524504    3.210944   18.606370    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:49:50  -2.98   +inf  -154.322088    3      1      
iter:   2  19:51:57  -3.93  -3.70  -154.322287    2      1      
iter:   3  19:54:05  -4.57  -3.79  -154.322402    2      1      
iter:   4  19:56:12  -4.99  -3.76  -154.321992    3      1      
iter:   5  19:58:18  -4.76  -3.92  -154.321776    3      1      
iter:   6  20:00:24  -5.42  -3.85  -154.321687    3      1      
iter:   7  20:02:31  -5.30  -3.93  -154.321608    3      1      
iter:   8  20:04:38  -5.56  -4.17  -154.321610    2      1      
iter:   9  20:06:45  -6.16  -4.40  -154.321637    2      1      
iter:  10  20:08:52  -6.90  -4.56  -154.321637    2      1      
iter:  11  20:10:58  -6.72  -4.56  -154.321661    2      1      
iter:  12  20:13:05  -6.63  -4.56  -154.321704    2      1      
iter:  13  20:15:13  -7.22  -4.45  -154.321711    2      1      
iter:  14  20:17:20  -6.49  -4.44  -154.321763    2      1      
iter:  15  20:19:27  -6.00  -4.43  -154.321643    2      1      
iter:  16  20:21:33  -6.03  -4.51  -154.321599    2      1      
iter:  17  20:23:40  -6.71  -4.61  -154.321607    2      1      
iter:  18  20:25:47  -6.86  -4.75  -154.321591    2      1      
iter:  19  20:27:53  -7.25  -4.83  -154.321593    2      1      
iter:  20  20:29:59  -7.30  -4.81  -154.321600    2      1      
iter:  21  20:32:05  -6.90  -4.86  -154.321618    2      1      
iter:  22  20:34:12  -7.32  -5.13  -154.321623    2      1      
iter:  23  20:36:18  -8.13  -5.07  -154.321616    2      1      

Converged after 23 iterations.

Dipole moment: (-12.507669, -4.452657, 0.283806) |e|*Ang

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

Kinetic:       -451.122519
Potential:     +328.047557
External:        +0.000000
XC:             -37.884633
Entropy (-ST):   -0.327891
Local:           +6.801925
--------------------------
Free energy:   -154.485562
Extrapolated:  -154.321616

Fermi level: -4.32165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05613    0.22208
  0   208     -4.63467    0.21292
  0   209     -4.62539    0.21205
  0   210     -4.57533    0.20593

  1   207     -4.66208    0.43015
  1   208     -4.42689    0.32944
  1   209     -4.37474    0.27986
  1   210     -4.05728    0.02950



Forces in eV/Ang:
  0 Cu   -0.00976    0.00957    0.04885
  1 Cu   -0.04259    0.01071   -0.15485
  2 Cu    0.01059    0.00399   -0.00160
  3 Cu   -0.03041    0.01195   -0.01533
  4 Cu   -0.04385    0.05898   -0.00594
  5 Cu    0.04426   -0.10082   -0.11654
  6 Cu   -0.00104    0.00188    0.00270
  7 Cu    0.00176    0.00022    0.02877
  8 Cu    0.06951   -0.06105   -0.00476
  9 Cu   -0.08483    0.09792   -0.13246
 10 Cu    0.00760    0.00107    0.00935
 11 Cu   -0.02453   -0.05153   -0.07355
 12 Cu    0.08582   -0.03082   -0.01085
 13 Cu    0.00834    0.09520    0.00867
 14 Cu    0.00204   -0.01475    0.02379
 15 Cu   -0.00659   -0.01015    0.08303
 16 Cu    0.03749    0.06861    0.07131
 17 Cu    0.04544   -0.00156   -0.00866
 18 Cu    0.00730   -0.00368   -0.01013
 19 Cu   -0.04431    0.02199   -0.01110
 20 Cu   -0.03036    0.01518    0.04152
 21 Cu    0.11715    0.08203   -0.07289
 22 Cu   -0.00716    0.00345    0.01531
 23 Cu    0.02543   -0.04590   -0.05544
 24 Cu   -0.07587    0.01089   -0.00118
 25 Cu    0.06779   -0.00119    0.00909
 26 Cu   -0.01369   -0.00434    0.00573
 27 Cu    0.03971    0.01837   -0.03976
 28 Cu    0.00658   -0.00236    0.11221
 29 Cu   -0.01006    0.00486    0.01481
 30 Cu   -0.00326   -0.00614   -0.00898
 31 Cu   -0.00187    0.05744    0.00706
 32 Cu   -0.03893   -0.07144    0.08289
 33 Cu    0.00924    0.11497   -0.13862
 34 Cu   -0.00337   -0.00144   -0.01091
 35 Cu    0.00161    0.05520   -0.08129
 36 N     0.00055   -0.02113    0.00890
 37 O    -0.19455   -0.11208   -0.05626
 38 C    -0.05018    0.30538    0.27110
 39 N     0.13076   -0.17591    0.11835
 40 H     0.00960    0.24667   -0.03404
 41 H     0.00814    0.02662    0.01165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                         O                 
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                           Cu              
              Cu    CCu   Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574911    3.159108   17.587017    ( 0.0000,  0.0000,  0.0000)
  37 O      3.848031    1.460048   20.324639    ( 0.0000,  0.0000,  0.0000)
  38 C      3.256872    0.564069   19.834391    ( 0.0000,  0.0000,  0.0000)
  39 N      2.563243   -0.224309   19.204461    ( 0.0000,  0.0000,  0.0000)
  40 H      2.443024   -1.204326   19.442506    ( 0.0000,  0.0000,  0.0000)
  41 H      2.528701    3.209880   18.606099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:41:38  -2.95   +inf  -154.326318    3      1      
iter:   2  20:43:45  -3.90  -3.70  -154.326618    3      1      
iter:   3  20:45:51  -4.54  -3.73  -154.326747    2      1      
iter:   4  20:47:58  -4.85  -3.70  -154.326313    3      1      
iter:   5  20:50:05  -4.94  -3.88  -154.326188    3      1      
iter:   6  20:52:12  -5.17  -3.82  -154.326002    3      1      
iter:   7  20:54:19  -5.39  -3.97  -154.325883    3      1      
iter:   8  20:56:26  -5.50  -4.30  -154.325842    2      1      
iter:   9  20:58:33  -5.93  -4.40  -154.325886    2      1      
iter:  10  21:00:40  -6.18  -4.43  -154.325933    2      1      
iter:  11  21:02:47  -6.27  -4.55  -154.325951    2      1      
iter:  12  21:04:54  -7.17  -4.61  -154.325935    2      1      
iter:  13  21:07:00  -7.07  -4.66  -154.325909    2      1      
iter:  14  21:09:07  -6.45  -4.75  -154.325908    2      1      
iter:  15  21:11:10  -6.82  -4.71  -154.325890    2      1      
iter:  16  21:13:13  -7.18  -4.75  -154.325865    2      1      
iter:  17  21:15:16  -7.33  -4.88  -154.325873    2      1      
iter:  18  21:17:19  -7.61  -5.08  -154.325876    2      1      

Converged after 18 iterations.

Dipole moment: (-12.524770, -4.410264, 0.284003) |e|*Ang

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

Kinetic:       -450.875986
Potential:     +327.858606
External:        +0.000000
XC:             -37.928747
Entropy (-ST):   -0.327868
Local:           +6.784187
--------------------------
Free energy:   -154.489810
Extrapolated:  -154.325876

Fermi level: -4.32159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05613    0.22208
  0   208     -4.63461    0.21292
  0   209     -4.62542    0.21206
  0   210     -4.57558    0.20598

  1   207     -4.66211    0.43016
  1   208     -4.42692    0.32951
  1   209     -4.37453    0.27971
  1   210     -4.05723    0.02950



Forces in eV/Ang:
  0 Cu   -0.00971    0.00936    0.04771
  1 Cu   -0.04243    0.01069   -0.15497
  2 Cu    0.01058    0.00401   -0.00151
  3 Cu   -0.03030    0.01194   -0.01501
  4 Cu   -0.04397    0.05918   -0.00710
  5 Cu    0.04438   -0.10074   -0.11680
  6 Cu   -0.00091    0.00181    0.00245
  7 Cu    0.00186    0.00043    0.02925
  8 Cu    0.06933   -0.06119   -0.00593
  9 Cu   -0.08475    0.09805   -0.13246
 10 Cu    0.00761    0.00121    0.00888
 11 Cu   -0.02473   -0.05169   -0.07216
 12 Cu    0.08581   -0.03078   -0.01202
 13 Cu    0.00839    0.09532    0.00878
 14 Cu    0.00196   -0.01489    0.02326
 15 Cu   -0.00669   -0.01003    0.08254
 16 Cu    0.03772    0.06884    0.07020
 17 Cu    0.04560   -0.00156   -0.00919
 18 Cu    0.00704   -0.00354   -0.01050
 19 Cu   -0.04545    0.02137   -0.00974
 20 Cu   -0.03022    0.01508    0.04025
 21 Cu    0.11726    0.08210   -0.07316
 22 Cu   -0.00704    0.00350    0.01454
 23 Cu    0.02564   -0.04653   -0.05559
 24 Cu   -0.07589    0.01081   -0.00200
 25 Cu    0.06755   -0.00136    0.00906
 26 Cu   -0.01347   -0.00454    0.00494
 27 Cu    0.03966    0.01831   -0.03969
 28 Cu    0.00644   -0.00206    0.11126
 29 Cu   -0.01040    0.00472    0.01462
 30 Cu   -0.00337   -0.00602   -0.00914
 31 Cu   -0.00062    0.05717    0.00509
 32 Cu   -0.03882   -0.07168    0.08200
 33 Cu    0.00903    0.11489   -0.13897
 34 Cu   -0.00345   -0.00136   -0.01115
 35 Cu    0.00236    0.05817   -0.08204
 36 N     0.00057   -0.02606    0.01744
 37 O    -0.17571   -0.11824   -0.04900
 38 C    -0.04460    0.24278    0.25139
 39 N     0.13700   -0.10127    0.10206
 40 H    -0.00593    0.17328   -0.02702
 41 H     0.00455    0.03334    0.01517

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                           
                                           
                                           
                                           
                                           
                                           
                                           
                        O                  
                      HC                   
                   HN N Cu                 
           Cu    Cu                        
            CCu   CCu   CCu                
                           Cu              
              Cu    CCu   Cu               
               Cu     Cu    Cu             
              Cu     Cu    Cu              
                Cu    Cu     Cu            
                  Cu    Cu     Cu          
           Cu    Cu    Cu                  
            Cu     Cu    Cu                
                                           
              Cu     Cu    Cu              
                                           
                                           
                                           
                                           

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574849    3.159292   17.586768    ( 0.0000,  0.0000,  0.0000)
  37 O      3.834172    1.467310   20.333020    ( 0.0000,  0.0000,  0.0000)
  38 C      3.250207    0.570081   19.839522    ( 0.0000,  0.0000,  0.0000)
  39 N      2.564801   -0.222853   19.207212    ( 0.0000,  0.0000,  0.0000)
  40 H      2.455643   -1.201953   19.445458    ( 0.0000,  0.0000,  0.0000)
  41 H      2.533363    3.209071   18.605870    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.89   +inf  -154.332362    4      1      
iter:   2  21:33:01  -3.81  -3.45  -154.331987    3      1      
iter:   3  21:35:08  -4.46  -3.58  -154.331666    3      1      
iter:   4  21:37:15  -4.51  -3.66  -154.331017    3      1      
iter:   5  21:39:21  -5.06  -3.71  -154.331021    3      1      
iter:   6  21:41:28  -5.28  -3.68  -154.330646    3      1      
iter:   7  21:43:35  -4.86  -4.00  -154.330523    3      1      
iter:   8  21:45:42  -5.80  -4.08  -154.330390    3      1      
iter:   9  21:47:49  -5.53  -4.17  -154.330384    3      1      
iter:  10  21:49:55  -5.90  -4.36  -154.330430    2      1      
iter:  11  21:52:02  -6.39  -4.35  -154.330449    3      1      
iter:  12  21:54:08  -6.36  -4.36  -154.330425    2      1      
iter:  13  21:56:15  -6.12  -4.48  -154.330445    2      1      
iter:  14  21:58:22  -6.65  -4.55  -154.330431    2      1      
iter:  15  22:00:28  -6.77  -4.59  -154.330388    2      1      
iter:  16  22:02:35  -7.22  -4.71  -154.330379    2      1      
iter:  17  22:04:38  -7.88  -4.78  -154.330381    2      1      

Converged after 17 iterations.

Dipole moment: (-12.538748, -4.373324, 0.284372) |e|*Ang

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

Kinetic:       -450.502019
Potential:     +327.572164
External:        +0.000000
XC:             -38.008459
Entropy (-ST):   -0.327864
Local:           +6.771864
--------------------------
Free energy:   -154.494313
Extrapolated:  -154.330381

Fermi level: -4.32135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05596    0.22208
  0   208     -4.63429    0.21291
  0   209     -4.62523    0.21207
  0   210     -4.57565    0.20602

  1   207     -4.66198    0.43018
  1   208     -4.42676    0.32959
  1   209     -4.37414    0.27956
  1   210     -4.05706    0.02953



Forces in eV/Ang:
  0 Cu   -0.00961    0.00942    0.04599
  1 Cu   -0.04251    0.01057   -0.15556
  2 Cu    0.01084    0.00429   -0.00152
  3 Cu   -0.02971    0.01207   -0.01183
  4 Cu   -0.04394    0.05918   -0.00867
  5 Cu    0.04422   -0.10072   -0.11749
  6 Cu   -0.00093    0.00171    0.00229
  7 Cu    0.00191    0.00015    0.03204
  8 Cu    0.06951   -0.06112   -0.00750
  9 Cu   -0.08479    0.09801   -0.13293
 10 Cu    0.00761    0.00113    0.00890
 11 Cu   -0.02448   -0.05103   -0.06899
 12 Cu    0.08578   -0.03087   -0.01363
 13 Cu    0.00836    0.09529    0.00830
 14 Cu    0.00163   -0.01488    0.02332
 15 Cu   -0.00610   -0.00933    0.08455
 16 Cu    0.03761    0.06870    0.06875
 17 Cu    0.04557   -0.00159   -0.00966
 18 Cu    0.00683   -0.00364   -0.01100
 19 Cu   -0.04602    0.02020   -0.00582
 20 Cu   -0.03038    0.01510    0.03873
 21 Cu    0.11714    0.08209   -0.07389
 22 Cu   -0.00691    0.00349    0.01463
 23 Cu    0.02515   -0.04577   -0.05405
 24 Cu   -0.07591    0.01090   -0.00375
 25 Cu    0.06765   -0.00128    0.00842
 26 Cu   -0.01321   -0.00469    0.00444
 27 Cu    0.03864    0.01852   -0.03534
 28 Cu    0.00654   -0.00217    0.10963
 29 Cu   -0.01022    0.00472    0.01418
 30 Cu   -0.00334   -0.00585   -0.00927
 31 Cu    0.00042    0.05538    0.00494
 32 Cu   -0.03881   -0.07160    0.08039
 33 Cu    0.00915    0.11504   -0.13955
 34 Cu   -0.00355   -0.00139   -0.01119
 35 Cu    0.00253    0.06132   -0.08086
 36 N     0.00591   -0.03410    0.01633
 37 O    -0.13390   -0.03243   -0.01220
 38 C    -0.04558    0.17429    0.21282
 39 N     0.10387   -0.07264    0.05502
 40 H    -0.01791    0.07143   -0.01066
 41 H     0.00235    0.04081    0.02427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574783    3.159393   17.586589    ( 0.0000,  0.0000,  0.0000)
  37 O      3.819538    1.475654   20.340469    ( 0.0000,  0.0000,  0.0000)
  38 C      3.243322    0.575544   19.844287    ( 0.0000,  0.0000,  0.0000)
  39 N      2.565494   -0.222198   19.209563    ( 0.0000,  0.0000,  0.0000)
  40 H      2.468215   -1.202180   19.447295    ( 0.0000,  0.0000,  0.0000)
  41 H      2.537206    3.208516   18.605791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.88   +inf  -154.334111    3      1      
iter:   2  22:26:22  -3.83  -3.78  -154.334546    2      1      
iter:   3  22:28:29  -4.43  -3.80  -154.334972    3      1      
iter:   4  22:30:35  -4.37  -3.70  -154.334053    3      1      
iter:   5  22:32:42  -4.72  -3.90  -154.333978    3      1      
iter:   6  22:34:49  -5.50  -4.09  -154.333866    2      1      
iter:   7  22:36:55  -5.96  -4.12  -154.333793    2      1      
iter:   8  22:39:03  -5.80  -4.16  -154.333785    3      1      
iter:   9  22:41:10  -6.39  -4.18  -154.333799    3      1      
iter:  10  22:43:17  -5.88  -4.24  -154.333728    3      1      
iter:  11  22:45:23  -5.63  -4.32  -154.333722    2      1      
iter:  12  22:47:31  -6.34  -4.47  -154.333730    2      1      
iter:  13  22:49:38  -7.20  -4.47  -154.333723    2      1      
iter:  14  22:51:45  -6.28  -4.52  -154.333751    2      1      
iter:  15  22:53:52  -6.94  -4.66  -154.333759    2      1      
iter:  16  22:55:55  -7.49  -4.82  -154.333753    2      1      

Converged after 16 iterations.

Dipole moment: (-12.555434, -4.333954, 0.284571) |e|*Ang

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

Kinetic:       -450.609150
Potential:     +327.691403
External:        +0.000000
XC:             -38.006075
Entropy (-ST):   -0.327788
Local:           +6.753963
--------------------------
Free energy:   -154.497647
Extrapolated:  -154.333753

Fermi level: -4.32149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05625    0.22208
  0   208     -4.63417    0.21289
  0   209     -4.62532    0.21206
  0   210     -4.57602    0.20606

  1   207     -4.66224    0.43020
  1   208     -4.42697    0.32965
  1   209     -4.37413    0.27940
  1   210     -4.05715    0.02951



Forces in eV/Ang:
  0 Cu   -0.00953    0.00904    0.04561
  1 Cu   -0.04206    0.01090   -0.15420
  2 Cu    0.01092    0.00411    0.00074
  3 Cu   -0.03112    0.01327   -0.01590
  4 Cu   -0.04420    0.05952   -0.00903
  5 Cu    0.04474   -0.10063   -0.11649
  6 Cu   -0.00105    0.00069    0.00293
  7 Cu    0.00274   -0.00121    0.02737
  8 Cu    0.06909   -0.06142   -0.00797
  9 Cu   -0.08467    0.09821   -0.13199
 10 Cu    0.00678    0.00180    0.00930
 11 Cu   -0.02786   -0.05303   -0.07268
 12 Cu    0.08591   -0.03060   -0.01381
 13 Cu    0.00828    0.09583    0.01008
 14 Cu    0.00177   -0.01386    0.02442
 15 Cu   -0.00735   -0.00575    0.07933
 16 Cu    0.03824    0.06917    0.06836
 17 Cu    0.04587   -0.00156   -0.00847
 18 Cu    0.00813   -0.00411   -0.00985
 19 Cu   -0.04674    0.01947   -0.00899
 20 Cu   -0.02999    0.01498    0.03835
 21 Cu    0.11761    0.08195   -0.07257
 22 Cu   -0.00594    0.00436    0.01466
 23 Cu    0.02764   -0.04852   -0.05955
 24 Cu   -0.07609    0.01072   -0.00377
 25 Cu    0.06722   -0.00157    0.01009
 26 Cu   -0.01338   -0.00491    0.00574
 27 Cu    0.04147    0.01913   -0.04150
 28 Cu    0.00615   -0.00173    0.10946
 29 Cu   -0.01110    0.00446    0.01564
 30 Cu   -0.00453   -0.00647   -0.00761
 31 Cu   -0.00063    0.05740   -0.00225
 32 Cu   -0.03874   -0.07216    0.08010
 33 Cu    0.00854    0.11456   -0.13826
 34 Cu   -0.00367   -0.00149   -0.00925
 35 Cu    0.00382    0.06212   -0.08689
 36 N     0.01134   -0.03767    0.01383
 37 O    -0.12820   -0.02112    0.04037
 38 C    -0.05069    0.13208    0.19280
 39 N     0.08999   -0.05249    0.04929
 40 H    -0.02510    0.03815   -0.01229
 41 H    -0.00288    0.04697    0.02678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574823    3.159350   17.586368    ( 0.0000,  0.0000,  0.0000)
  37 O      3.804606    1.483995   20.349034    ( 0.0000,  0.0000,  0.0000)
  38 C      3.236422    0.581259   19.849472    ( 0.0000,  0.0000,  0.0000)
  39 N      2.566223   -0.221072   19.212038    ( 0.0000,  0.0000,  0.0000)
  40 H      2.480751   -1.201946   19.449151    ( 0.0000,  0.0000,  0.0000)
  41 H      2.541227    3.208201   18.605734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.85   +inf  -154.337900    3      1      
iter:   2  23:05:15  -3.79  -3.72  -154.338313    3      1      
iter:   3  23:07:22  -4.41  -3.75  -154.338735    3      1      
iter:   4  23:09:28  -4.52  -3.66  -154.337976    3      1      
iter:   5  23:11:35  -4.75  -3.79  -154.337783    3      1      
iter:   6  23:13:42  -5.10  -3.97  -154.337659    2      1      
iter:   7  23:15:49  -5.69  -4.20  -154.337572    2      1      
iter:   8  23:17:55  -5.25  -4.26  -154.337479    2      1      
iter:   9  23:20:02  -5.73  -4.38  -154.337514    2      1      
iter:  10  23:22:09  -5.85  -4.35  -154.337466    2      1      
iter:  11  23:24:17  -6.00  -4.68  -154.337495    2      1      
iter:  12  23:26:23  -6.79  -4.72  -154.337489    2      1      
iter:  13  23:28:30  -6.73  -4.91  -154.337500    2      1      
iter:  14  23:30:37  -7.50  -4.85  -154.337496    2      1      

Converged after 14 iterations.

Dipole moment: (-12.566891, -4.300002, 0.283652) |e|*Ang

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

Kinetic:       -450.576104
Potential:     +327.677942
External:        +0.000000
XC:             -38.016922
Entropy (-ST):   -0.327811
Local:           +6.741493
--------------------------
Free energy:   -154.501402
Extrapolated:  -154.337496

Fermi level: -4.32301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05783    0.22208
  0   208     -4.63563    0.21288
  0   209     -4.62689    0.21207
  0   210     -4.57783    0.20610

  1   207     -4.66385    0.43021
  1   208     -4.42856    0.32971
  1   209     -4.37555    0.27930
  1   210     -4.05880    0.02955



Forces in eV/Ang:
  0 Cu   -0.00946    0.00936    0.04425
  1 Cu   -0.04256    0.01039   -0.15567
  2 Cu    0.01094    0.00386    0.00064
  3 Cu   -0.03001    0.01276   -0.01204
  4 Cu   -0.04386    0.05953   -0.01038
  5 Cu    0.04415   -0.10042   -0.11794
  6 Cu   -0.00076    0.00196    0.00351
  7 Cu    0.00285   -0.00136    0.03041
  8 Cu    0.06968   -0.06119   -0.00930
  9 Cu   -0.08465    0.09790   -0.13311
 10 Cu    0.00753    0.00145    0.01050
 11 Cu   -0.02434   -0.04976   -0.06798
 12 Cu    0.08576   -0.03102   -0.01530
 13 Cu    0.00813    0.09506    0.00849
 14 Cu    0.00104   -0.01581    0.02456
 15 Cu   -0.00626   -0.00923    0.08306
 16 Cu    0.03759    0.06894    0.06715
 17 Cu    0.04531   -0.00146   -0.00967
 18 Cu    0.00620   -0.00343   -0.01048
 19 Cu   -0.04796    0.01740   -0.00495
 20 Cu   -0.03039    0.01494    0.03694
 21 Cu    0.11690    0.08182   -0.07397
 22 Cu   -0.00663    0.00374    0.01649
 23 Cu    0.02411   -0.04451   -0.05573
 24 Cu   -0.07602    0.01075   -0.00558
 25 Cu    0.06786   -0.00129    0.00853
 26 Cu   -0.01248   -0.00592    0.00626
 27 Cu    0.03946    0.01816   -0.03710
 28 Cu    0.00644   -0.00197    0.10779
 29 Cu   -0.00998    0.00494    0.01419
 30 Cu   -0.00312   -0.00512   -0.00824
 31 Cu    0.00167    0.05450   -0.00174
 32 Cu   -0.03890   -0.07183    0.07848
 33 Cu    0.00923    0.11517   -0.13960
 34 Cu   -0.00383   -0.00060   -0.00867
 35 Cu    0.00348    0.06531   -0.08454
 36 N     0.01680   -0.03741    0.01904
 37 O    -0.05251    0.00314    0.00223
 38 C    -0.06818    0.08701    0.18831
 39 N     0.09549   -0.03860    0.04598
 40 H    -0.02390    0.00442   -0.01145
 41 H    -0.00689    0.05217    0.02561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.574999    3.159268   17.586358    ( 0.0000,  0.0000,  0.0000)
  37 O      3.791018    1.491711   20.358484    ( 0.0000,  0.0000,  0.0000)
  38 C      3.229435    0.587675   19.856422    ( 0.0000,  0.0000,  0.0000)
  39 N      2.569038   -0.219048   19.213962    ( 0.0000,  0.0000,  0.0000)
  40 H      2.492347   -1.198423   19.452618    ( 0.0000,  0.0000,  0.0000)
  41 H      2.546635    3.208248   18.605907    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.85   +inf  -154.339440    3      1      
iter:   2  23:52:18  -3.78  -3.63  -154.339738    2      1      
iter:   3  23:54:25  -4.43  -3.69  -154.339788    2      1      
iter:   4  23:56:32  -4.96  -3.70  -154.339917    2      1      
iter:   5  23:58:39  -4.07  -3.70  -154.339674    3      1      
iter:   6  00:00:46  -5.35  -3.92  -154.338960    3      1      
iter:   7  00:02:53  -5.31  -4.02  -154.338600    2      1      
iter:   8  00:05:00  -5.00  -4.17  -154.338648    3      1      
iter:   9  00:07:07  -5.50  -4.24  -154.338555    3      1      
iter:  10  00:09:14  -6.15  -4.47  -154.338559    2      1      
iter:  11  00:11:21  -6.10  -4.45  -154.338558    3      1      
iter:  12  00:13:28  -6.22  -4.73  -154.338571    2      1      
iter:  13  00:15:36  -6.76  -4.77  -154.338561    2      1      
iter:  14  00:17:43  -6.93  -4.86  -154.338558    2      1      
iter:  15  00:19:50  -7.47  -4.88  -154.338555    2      1      

Converged after 15 iterations.

Dipole moment: (-12.576754, -4.272186, 0.284914) |e|*Ang

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

Kinetic:       -450.237134
Potential:     +327.397613
External:        +0.000000
XC:             -38.076767
Entropy (-ST):   -0.327833
Local:           +6.741648
--------------------------
Free energy:   -154.502472
Extrapolated:  -154.338555

Fermi level: -4.32022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05520    0.22208
  0   208     -4.63273    0.21287
  0   209     -4.62417    0.21207
  0   210     -4.57518    0.20612

  1   207     -4.66114    0.43022
  1   208     -4.42579    0.32972
  1   209     -4.37260    0.27912
  1   210     -4.05612    0.02958



Forces in eV/Ang:
  0 Cu   -0.00988    0.00951    0.04937
  1 Cu   -0.04282    0.01014   -0.15635
  2 Cu    0.01131    0.00591   -0.00280
  3 Cu   -0.02812    0.01044   -0.01178
  4 Cu   -0.04442    0.05838   -0.00493
  5 Cu    0.04343   -0.10086   -0.11795
  6 Cu   -0.00156    0.00265    0.00171
  7 Cu    0.00083    0.00312    0.03089
  8 Cu    0.06927   -0.06105   -0.00382
  9 Cu   -0.08520    0.09783   -0.13228
 10 Cu    0.00897   -0.00081    0.00772
 11 Cu   -0.02400   -0.05167   -0.06665
 12 Cu    0.08564   -0.03059   -0.01004
 13 Cu    0.00857    0.09565    0.00838
 14 Cu    0.00185   -0.01494    0.02143
 15 Cu   -0.00441   -0.01017    0.08452
 16 Cu    0.03757    0.06807    0.07207
 17 Cu    0.04615   -0.00165   -0.00958
 18 Cu    0.00569   -0.00331   -0.01294
 19 Cu   -0.04554    0.02006   -0.00178
 20 Cu   -0.03049    0.01523    0.04237
 21 Cu    0.11709    0.08232   -0.07418
 22 Cu   -0.00789    0.00251    0.01361
 23 Cu    0.02242   -0.04443   -0.05536
 24 Cu   -0.07539    0.01166    0.00007
 25 Cu    0.06762   -0.00094    0.00745
 26 Cu   -0.01335   -0.00364    0.00191
 27 Cu    0.03597    0.01774   -0.03470
 28 Cu    0.00706   -0.00252    0.11319
 29 Cu   -0.01014    0.00455    0.01508
 30 Cu   -0.00198   -0.00568   -0.00979
 31 Cu    0.00227    0.05620   -0.00274
 32 Cu   -0.03835   -0.07116    0.08367
 33 Cu    0.00943    0.11512   -0.13939
 34 Cu   -0.00392   -0.00242   -0.01298
 35 Cu    0.00468    0.06194   -0.08323
 36 N     0.02094   -0.03438    0.02290
 37 O     0.11688    0.02924    0.00888
 38 C    -0.08540    0.00687    0.14020
 39 N     0.05624    0.03468    0.04001
 40 H    -0.02867   -0.09134    0.00218
 41 H    -0.00836    0.05778    0.02227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.575262    3.159206   17.586492    ( 0.0000,  0.0000,  0.0000)
  37 O      3.777941    1.499754   20.367380    ( 0.0000,  0.0000,  0.0000)
  38 C      3.221755    0.594327   19.863702    ( 0.0000,  0.0000,  0.0000)
  39 N      2.572127   -0.216588   19.215370    ( 0.0000,  0.0000,  0.0000)
  40 H      2.503708   -1.195596   19.455494    ( 0.0000,  0.0000,  0.0000)
  41 H      2.552060    3.208784   18.606155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:07  -2.85   +inf  -154.338934    3      1      
iter:   2  00:39:14  -3.78  -3.69  -154.339299    2      1      
iter:   3  00:41:21  -4.39  -3.71  -154.339725    3      1      
iter:   4  00:43:28  -4.29  -3.65  -154.338713    3      1      
iter:   5  00:45:34  -4.51  -3.82  -154.339114    3      1      
iter:   6  00:47:41  -5.23  -3.81  -154.338613    2      1      
iter:   7  00:49:48  -4.80  -3.93  -154.338148    3      1      
iter:   8  00:51:55  -5.47  -4.19  -154.338131    3      1      
iter:   9  00:54:01  -5.84  -4.44  -154.338171    2      1      
iter:  10  00:56:08  -6.17  -4.41  -154.338203    3      1      
iter:  11  00:58:15  -6.37  -4.43  -154.338166    2      1      
iter:  12  01:00:22  -5.75  -4.56  -154.338197    2      1      
iter:  13  01:02:28  -6.34  -4.59  -154.338198    2      1      
iter:  14  01:04:35  -6.60  -4.58  -154.338148    2      1      
iter:  15  01:06:41  -6.68  -4.67  -154.338126    2      1      
iter:  16  01:08:48  -6.50  -4.82  -154.338120    2      1      
iter:  17  01:10:55  -7.20  -5.09  -154.338122    2      1      
iter:  18  01:12:57  -7.83  -5.12  -154.338126    2      1      

Converged after 18 iterations.

Dipole moment: (-12.582001, -4.251751, 0.286340) |e|*Ang

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

Kinetic:       -450.088212
Potential:     +327.272718
External:        +0.000000
XC:             -38.102725
Entropy (-ST):   -0.327859
Local:           +6.744023
--------------------------
Free energy:   -154.502055
Extrapolated:  -154.338126

Fermi level: -4.31901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05397    0.22208
  0   208     -4.63127    0.21285
  0   209     -4.62282    0.21206
  0   210     -4.57421    0.20616

  1   207     -4.65997    0.43022
  1   208     -4.42463    0.32977
  1   209     -4.37134    0.27908
  1   210     -4.05490    0.02957



Forces in eV/Ang:
  0 Cu   -0.00963    0.00936    0.04759
  1 Cu   -0.04273    0.01042   -0.15550
  2 Cu    0.01168    0.00488    0.00050
  3 Cu   -0.02906    0.01277   -0.01323
  4 Cu   -0.04405    0.05905   -0.00697
  5 Cu    0.04418   -0.10076   -0.11781
  6 Cu   -0.00056    0.00174    0.00312
  7 Cu    0.00300   -0.00040    0.02902
  8 Cu    0.06949   -0.06104   -0.00607
  9 Cu   -0.08476    0.09814   -0.13265
 10 Cu    0.00784    0.00108    0.00972
 11 Cu   -0.02431   -0.04965   -0.06668
 12 Cu    0.08574   -0.03083   -0.01208
 13 Cu    0.00827    0.09545    0.00903
 14 Cu    0.00031   -0.01534    0.02344
 15 Cu   -0.00541   -0.00897    0.08378
 16 Cu    0.03773    0.06867    0.07042
 17 Cu    0.04543   -0.00157   -0.00934
 18 Cu    0.00572   -0.00395   -0.01114
 19 Cu   -0.04550    0.01932    0.00026
 20 Cu   -0.03030    0.01512    0.04031
 21 Cu    0.11725    0.08198   -0.07381
 22 Cu   -0.00661    0.00338    0.01545
 23 Cu    0.02353   -0.04439   -0.05668
 24 Cu   -0.07576    0.01103   -0.00193
 25 Cu    0.06782   -0.00132    0.00885
 26 Cu   -0.01220   -0.00566    0.00451
 27 Cu    0.03824    0.01798   -0.03699
 28 Cu    0.00653   -0.00216    0.11103
 29 Cu   -0.01022    0.00442    0.01502
 30 Cu   -0.00315   -0.00517   -0.00894
 31 Cu    0.00292    0.05435   -0.00724
 32 Cu   -0.03873   -0.07162    0.08173
 33 Cu    0.00890    0.11543   -0.13902
 34 Cu   -0.00388   -0.00096   -0.00997
 35 Cu    0.00398    0.06268   -0.08498
 36 N     0.01653   -0.03240    0.02021
 37 O     0.20597    0.10213    0.12297
 38 C    -0.06200   -0.04883    0.08850
 39 N    -0.02243    0.02246    0.04149
 40 H    -0.02971   -0.13283    0.00309
 41 H    -0.00903    0.05896    0.02213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575338    3.158779   17.586307    ( 0.0000,  0.0000,  0.0000)
  37 O      3.763440    1.512631   20.377562    ( 0.0000,  0.0000,  0.0000)
  38 C      3.213353    0.602047   19.869612    ( 0.0000,  0.0000,  0.0000)
  39 N      2.569480   -0.213643   19.218565    ( 0.0000,  0.0000,  0.0000)
  40 H      2.512700   -1.198371   19.451199    ( 0.0000,  0.0000,  0.0000)
  41 H      2.553947    3.211642   18.605707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:24:22  -2.70   +inf  -154.347160    4      1      
iter:   2  01:26:29  -3.64  -3.12  -154.341835    3      1      
iter:   3  01:28:36  -4.26  -3.32  -154.339851    3      1      
iter:   4  01:30:43  -4.22  -3.45  -154.338065    4      1      
iter:   5  01:32:49  -4.97  -3.58  -154.338081    2      1      
iter:   6  01:34:56  -5.68  -3.57  -154.337914    3      1      
iter:   7  01:37:03  -4.55  -3.67  -154.337043    3      1      
iter:   8  01:39:10  -5.26  -3.92  -154.337056    2      1      
iter:   9  01:41:17  -5.45  -3.90  -154.336851    3      1      
iter:  10  01:43:23  -5.52  -4.00  -154.336728    3      1      
iter:  11  01:45:30  -6.25  -4.01  -154.336698    2      1      
iter:  12  01:47:36  -5.68  -4.04  -154.336624    3      1      
iter:  13  01:49:43  -5.64  -4.25  -154.336674    3      1      
iter:  14  01:51:49  -6.64  -4.33  -154.336667    2      1      
iter:  15  01:53:56  -6.36  -4.32  -154.336657    3      1      
iter:  16  01:56:03  -6.54  -4.36  -154.336691    2      1      
iter:  17  01:58:09  -6.72  -4.44  -154.336685    2      1      
iter:  18  02:00:12  -7.11  -4.54  -154.336684    2      1      
iter:  19  02:02:15  -7.51  -4.56  -154.336680    2      1      

Converged after 19 iterations.

Dipole moment: (-12.590657, -4.231731, 0.279670) |e|*Ang

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

Kinetic:       -450.970840
Potential:     +327.977398
External:        +0.000000
XC:             -37.925569
Entropy (-ST):   -0.327795
Local:           +6.746230
--------------------------
Free energy:   -154.500577
Extrapolated:  -154.336680

Fermi level: -4.32651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06156    0.22208
  0   208     -4.63883    0.21285
  0   209     -4.63056    0.21208
  0   210     -4.58227    0.20624

  1   207     -4.66767    0.43025
  1   208     -4.43233    0.32993
  1   209     -4.37859    0.27882
  1   210     -4.06222    0.02952



Forces in eV/Ang:
  0 Cu   -0.00944    0.00903    0.05100
  1 Cu   -0.04228    0.01042   -0.15307
  2 Cu    0.01183    0.00514    0.00057
  3 Cu   -0.03026    0.01257   -0.01918
  4 Cu   -0.04429    0.05973   -0.00357
  5 Cu    0.04409   -0.10033   -0.11520
  6 Cu   -0.00107    0.00148    0.00233
  7 Cu    0.00345   -0.00139    0.02124
  8 Cu    0.06958   -0.06130   -0.00227
  9 Cu   -0.08488    0.09784   -0.12979
 10 Cu    0.00756    0.00079    0.00868
 11 Cu   -0.02775   -0.05118   -0.07335
 12 Cu    0.08579   -0.03104   -0.00828
 13 Cu    0.00806    0.09577    0.01180
 14 Cu    0.00081   -0.01448    0.02261
 15 Cu   -0.00691   -0.00620    0.07937
 16 Cu    0.03785    0.06895    0.07395
 17 Cu    0.04578   -0.00144   -0.00682
 18 Cu    0.00635   -0.00417   -0.01104
 19 Cu   -0.04546    0.02131   -0.00655
 20 Cu   -0.03057    0.01500    0.04403
 21 Cu    0.11717    0.08162   -0.07088
 22 Cu   -0.00629    0.00372    0.01412
 23 Cu    0.02611   -0.04719   -0.06457
 24 Cu   -0.07604    0.01095    0.00154
 25 Cu    0.06756   -0.00115    0.01121
 26 Cu   -0.01273   -0.00531    0.00447
 27 Cu    0.04098    0.01855   -0.04405
 28 Cu    0.00664   -0.00183    0.11464
 29 Cu   -0.01051    0.00476    0.01804
 30 Cu   -0.00351   -0.00579   -0.00837
 31 Cu    0.00309    0.05683   -0.01655
 32 Cu   -0.03857   -0.07189    0.08537
 33 Cu    0.00907    0.11471   -0.13602
 34 Cu   -0.00402   -0.00116   -0.00998
 35 Cu    0.00480    0.05792   -0.09482
 36 N     0.01559   -0.01642    0.00683
 37 O     0.16725   -0.20472   -0.02496
 38 C     0.00487    0.03264    0.12118
 39 N     0.07345   -0.04980    0.13298
 40 H    -0.00370    0.00372   -0.01858
 41 H    -0.00713    0.05621    0.02784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575485    3.158864   17.586576    ( 0.0000,  0.0000,  0.0000)
  37 O      3.750394    1.520068   20.386869    ( 0.0000,  0.0000,  0.0000)
  38 C      3.205390    0.608740   19.876814    ( 0.0000,  0.0000,  0.0000)
  39 N      2.573444   -0.212294   19.219982    ( 0.0000,  0.0000,  0.0000)
  40 H      2.523295   -1.195730   19.453072    ( 0.0000,  0.0000,  0.0000)
  41 H      2.559388    3.212769   18.606314    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.85   +inf  -154.334830    3      1      
iter:   2  02:24:00  -3.77  -3.66  -154.335263    2      1      
iter:   3  02:26:07  -4.39  -3.69  -154.335485    2      1      
iter:   4  02:28:13  -4.60  -3.66  -154.334895    3      1      
iter:   5  02:30:20  -4.71  -3.83  -154.334844    3      1      
iter:   6  02:32:27  -5.34  -3.88  -154.334669    2      1      
iter:   7  02:34:34  -5.15  -3.94  -154.334375    3      1      
iter:   8  02:36:41  -5.56  -4.23  -154.334433    3      1      
iter:   9  02:38:48  -5.83  -4.24  -154.334467    3      1      
iter:  10  02:40:54  -6.44  -4.43  -154.334460    2      1      
iter:  11  02:43:01  -6.54  -4.39  -154.334434    3      1      
iter:  12  02:45:07  -6.61  -4.62  -154.334449    2      1      
iter:  13  02:47:13  -7.41  -4.68  -154.334432    2      1      

Converged after 13 iterations.

Dipole moment: (-12.602263, -4.200552, 0.280507) |e|*Ang

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

Kinetic:       -450.496516
Potential:     +327.549353
External:        +0.000000
XC:             -37.992005
Entropy (-ST):   -0.327837
Local:           +6.768655
--------------------------
Free energy:   -154.498351
Extrapolated:  -154.334432

Fermi level: -4.32472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05968    0.22208
  0   208     -4.63664    0.21282
  0   209     -4.62854    0.21206
  0   210     -4.58051    0.20624

  1   207     -4.66589    0.43025
  1   208     -4.43059    0.32997
  1   209     -4.37671    0.27872
  1   210     -4.06048    0.02954



Forces in eV/Ang:
  0 Cu   -0.00942    0.00911    0.04880
  1 Cu   -0.04252    0.01026   -0.15442
  2 Cu    0.01239    0.00544   -0.00119
  3 Cu   -0.02831    0.01215   -0.01281
  4 Cu   -0.04422    0.05938   -0.00570
  5 Cu    0.04395   -0.10053   -0.11679
  6 Cu   -0.00099    0.00136    0.00098
  7 Cu    0.00316    0.00050    0.02866
  8 Cu    0.06983   -0.06092   -0.00472
  9 Cu   -0.08487    0.09804   -0.13124
 10 Cu    0.00747    0.00096    0.00765
 11 Cu   -0.02492   -0.04988   -0.06534
 12 Cu    0.08577   -0.03125   -0.01079
 13 Cu    0.00820    0.09569    0.01055
 14 Cu    0.00034   -0.01450    0.02160
 15 Cu   -0.00503   -0.00826    0.08235
 16 Cu    0.03762    0.06860    0.07164
 17 Cu    0.04576   -0.00149   -0.00803
 18 Cu    0.00633   -0.00459   -0.01302
 19 Cu   -0.04381    0.02146    0.00606
 20 Cu   -0.03072    0.01532    0.04155
 21 Cu    0.11730    0.08184   -0.07231
 22 Cu   -0.00619    0.00375    0.01353
 23 Cu    0.02316   -0.04439   -0.05800
 24 Cu   -0.07595    0.01099   -0.00066
 25 Cu    0.06765   -0.00121    0.00978
 26 Cu   -0.01276   -0.00534    0.00216
 27 Cu    0.03754    0.01750   -0.03658
 28 Cu    0.00683   -0.00218    0.11226
 29 Cu   -0.01038    0.00446    0.01678
 30 Cu   -0.00358   -0.00570   -0.01009
 31 Cu    0.00347    0.05540   -0.01011
 32 Cu   -0.03859   -0.07144    0.08285
 33 Cu    0.00892    0.11510   -0.13733
 34 Cu   -0.00401   -0.00114   -0.01224
 35 Cu    0.00463    0.05889   -0.08628
 36 N     0.01597   -0.01710    0.02727
 37 O     0.18578   -0.12570    0.06204
 38 C    -0.04079   -0.06665    0.05661
 39 N    -0.01275    0.03715    0.14216
 40 H    -0.00576   -0.06052    0.00184
 41 H    -0.00286    0.05544    0.01678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575603    3.158695   17.586719    ( 0.0000,  0.0000,  0.0000)
  37 O      3.735148    1.529833   20.396548    ( 0.0000,  0.0000,  0.0000)
  38 C      3.195582    0.616660   19.883531    ( 0.0000,  0.0000,  0.0000)
  39 N      2.573366   -0.209881   19.224065    ( 0.0000,  0.0000,  0.0000)
  40 H      2.533444   -1.196506   19.449300    ( 0.0000,  0.0000,  0.0000)
  41 H      2.562315    3.215767   18.606279    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.74   +inf  -154.332231    3      1      
iter:   2  03:09:17  -3.68  -3.62  -154.332684    2      1      
iter:   3  03:11:23  -4.33  -3.69  -154.332861    2      1      
iter:   4  03:13:31  -4.69  -3.67  -154.332298    3      1      
iter:   5  03:15:37  -4.56  -3.77  -154.332199    3      1      
iter:   6  03:17:44  -5.07  -3.86  -154.332050    3      1      
iter:   7  03:19:52  -4.99  -3.95  -154.331573    3      1      
iter:   8  03:21:59  -5.29  -3.96  -154.331514    2      1      
iter:   9  03:24:06  -5.71  -4.10  -154.331481    3      1      
iter:  10  03:26:12  -6.40  -4.29  -154.331483    2      1      
iter:  11  03:28:19  -6.25  -4.33  -154.331511    2      1      
iter:  12  03:30:26  -5.85  -4.46  -154.331633    3      1      
iter:  13  03:32:33  -6.81  -4.37  -154.331608    2      1      
iter:  14  03:34:40  -6.71  -4.46  -154.331557    2      1      
iter:  15  03:36:47  -6.39  -4.67  -154.331531    2      1      
iter:  16  03:38:53  -6.63  -4.66  -154.331506    2      1      
iter:  17  03:40:56  -7.29  -4.82  -154.331506    2      1      
iter:  18  03:42:59  -6.93  -4.87  -154.331530    2      1      
iter:  19  03:45:02  -7.57  -4.94  -154.331529    2      1      

Converged after 19 iterations.

Dipole moment: (-12.609209, -4.179225, 0.275921) |e|*Ang

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

Kinetic:       -450.890924
Potential:     +327.875506
External:        +0.000000
XC:             -37.938218
Entropy (-ST):   -0.327845
Local:           +6.786028
--------------------------
Free energy:   -154.495452
Extrapolated:  -154.331529

Fermi level: -4.33026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06520    0.22208
  0   208     -4.64206    0.21281
  0   209     -4.63414    0.21207
  0   210     -4.58635    0.20629

  1   207     -4.67154    0.43027
  1   208     -4.43628    0.33010
  1   209     -4.38213    0.27859
  1   210     -4.06598    0.02953



Forces in eV/Ang:
  0 Cu   -0.00957    0.00912    0.04769
  1 Cu   -0.04257    0.01030   -0.15578
  2 Cu    0.01216    0.00534    0.00169
  3 Cu   -0.02848    0.01272   -0.01302
  4 Cu   -0.04422    0.05925   -0.00678
  5 Cu    0.04398   -0.10062   -0.11816
  6 Cu   -0.00086    0.00149    0.00299
  7 Cu    0.00382   -0.00010    0.02749
  8 Cu    0.06953   -0.06106   -0.00560
  9 Cu   -0.08483    0.09810   -0.13226
 10 Cu    0.00766    0.00092    0.00975
 11 Cu   -0.02467   -0.04934   -0.06526
 12 Cu    0.08573   -0.03096   -0.01164
 13 Cu    0.00819    0.09572    0.00929
 14 Cu    0.00026   -0.01523    0.02340
 15 Cu   -0.00584   -0.00829    0.08162
 16 Cu    0.03778    0.06873    0.07073
 17 Cu    0.04567   -0.00148   -0.00941
 18 Cu    0.00556   -0.00441   -0.01103
 19 Cu   -0.04471    0.02164    0.00719
 20 Cu   -0.03044    0.01514    0.04074
 21 Cu    0.11738    0.08180   -0.07346
 22 Cu   -0.00621    0.00372    0.01541
 23 Cu    0.02310   -0.04479   -0.05847
 24 Cu   -0.07574    0.01104   -0.00162
 25 Cu    0.06767   -0.00118    0.00868
 26 Cu   -0.01230   -0.00579    0.00498
 27 Cu    0.03854    0.01758   -0.03862
 28 Cu    0.00668   -0.00202    0.11134
 29 Cu   -0.01033    0.00431    0.01547
 30 Cu   -0.00299   -0.00554   -0.00815
 31 Cu    0.00416    0.05615   -0.01244
 32 Cu   -0.03856   -0.07162    0.08185
 33 Cu    0.00876    0.11521   -0.13855
 34 Cu   -0.00418   -0.00032   -0.00980
 35 Cu    0.00461    0.05699   -0.08835
 36 N     0.01573   -0.01123    0.01779
 37 O     0.20943   -0.16185    0.03686
 38 C    -0.00055   -0.11811    0.04473
 39 N    -0.01614   -0.02368    0.11139
 40 H    -0.00647   -0.00690    0.00180
 41 H    -0.00339    0.05085    0.01884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575856    3.158459   17.586960    ( 0.0000,  0.0000,  0.0000)
  37 O      3.720766    1.538238   20.406238    ( 0.0000,  0.0000,  0.0000)
  38 C      3.186636    0.623756   19.890201    ( 0.0000,  0.0000,  0.0000)
  39 N      2.574713   -0.207731   19.227176    ( 0.0000,  0.0000,  0.0000)
  40 H      2.543233   -1.195281   19.447026    ( 0.0000,  0.0000,  0.0000)
  41 H      2.566287    3.218482   18.606457    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.80   +inf  -154.329173    3      1      
iter:   2  03:52:27  -3.75  -3.79  -154.329721    2      1      
iter:   3  03:54:34  -4.37  -3.79  -154.330063    3      1      
iter:   4  03:56:41  -4.39  -3.73  -154.328997    3      1      
iter:   5  03:58:47  -5.14  -3.94  -154.328942    2      1      
iter:   6  04:00:55  -5.20  -4.06  -154.328856    2      1      
iter:   7  04:03:02  -5.33  -4.11  -154.328830    2      1      
iter:   8  04:05:09  -6.14  -4.19  -154.328801    2      1      
iter:   9  04:07:16  -6.35  -4.30  -154.328794    2      1      
iter:  10  04:09:23  -6.28  -4.44  -154.328813    3      1      
iter:  11  04:11:30  -6.78  -4.53  -154.328824    2      1      
iter:  12  04:13:37  -6.76  -4.61  -154.328844    2      1      
iter:  13  04:15:45  -7.18  -4.66  -154.328847    2      1      
iter:  14  04:17:52  -7.24  -4.76  -154.328840    2      1      
iter:  15  04:19:59  -6.99  -4.86  -154.328809    2      1      
iter:  16  04:22:06  -7.79  -5.19  -154.328808    2      1      

Converged after 16 iterations.

Dipole moment: (-12.613590, -4.162468, 0.272404) |e|*Ang

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

Kinetic:       -450.836993
Potential:     +327.813421
External:        +0.000000
XC:             -37.944010
Entropy (-ST):   -0.327870
Local:           +6.802709
--------------------------
Free energy:   -154.492743
Extrapolated:  -154.328808

Fermi level: -4.33399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06887    0.22208
  0   208     -4.64556    0.21279
  0   209     -4.63781    0.21206
  0   210     -4.59027    0.20632

  1   207     -4.67533    0.43028
  1   208     -4.44012    0.33019
  1   209     -4.38575    0.27848
  1   210     -4.06968    0.02952



Forces in eV/Ang:
  0 Cu   -0.00956    0.00903    0.04831
  1 Cu   -0.04258    0.01024   -0.15534
  2 Cu    0.01238    0.00559    0.00109
  3 Cu   -0.02804    0.01251   -0.01153
  4 Cu   -0.04425    0.05929   -0.00623
  5 Cu    0.04387   -0.10059   -0.11772
  6 Cu   -0.00091    0.00153    0.00210
  7 Cu    0.00371    0.00036    0.02896
  8 Cu    0.06961   -0.06097   -0.00504
  9 Cu   -0.08484    0.09811   -0.13151
 10 Cu    0.00775    0.00081    0.00876
 11 Cu   -0.02453   -0.04935   -0.06276
 12 Cu    0.08572   -0.03109   -0.01110
 13 Cu    0.00819    0.09574    0.00997
 14 Cu    0.00018   -0.01529    0.02232
 15 Cu   -0.00491   -0.00827    0.08166
 16 Cu    0.03777    0.06875    0.07135
 17 Cu    0.04569   -0.00143   -0.00877
 18 Cu    0.00521   -0.00447   -0.01202
 19 Cu   -0.04367    0.02254    0.01191
 20 Cu   -0.03051    0.01522    0.04125
 21 Cu    0.11740    0.08178   -0.07278
 22 Cu   -0.00608    0.00377    0.01454
 23 Cu    0.02229   -0.04390   -0.05699
 24 Cu   -0.07571    0.01102   -0.00097
 25 Cu    0.06771   -0.00116    0.00926
 26 Cu   -0.01220   -0.00598    0.00400
 27 Cu    0.03758    0.01718   -0.03627
 28 Cu    0.00673   -0.00202    0.11194
 29 Cu   -0.01030    0.00425    0.01627
 30 Cu   -0.00290   -0.00565   -0.00887
 31 Cu    0.00555    0.05562   -0.01188
 32 Cu   -0.03855   -0.07156    0.08243
 33 Cu    0.00868    0.11522   -0.13775
 34 Cu   -0.00437   -0.00007   -0.01089
 35 Cu    0.00476    0.05535   -0.08737
 36 N     0.01662    0.00175    0.01681
 37 O     0.11146   -0.04310    0.02781
 38 C    -0.05178   -0.16248    0.01758
 39 N    -0.01356   -0.00498    0.11857
 40 H    -0.00641   -0.02138    0.01120
 41 H     0.00020    0.04770    0.01715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.576127    3.158257   17.587255    ( 0.0000,  0.0000,  0.0000)
  37 O      3.706541    1.546649   20.415863    ( 0.0000,  0.0000,  0.0000)
  38 C      3.177810    0.630650   19.896964    ( 0.0000,  0.0000,  0.0000)
  39 N      2.576306   -0.205676   19.230151    ( 0.0000,  0.0000,  0.0000)
  40 H      2.552962   -1.193857   19.445282    ( 0.0000,  0.0000,  0.0000)
  41 H      2.570459    3.221063   18.606706    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:33:14  -2.82   +inf  -154.328127    3      1      
iter:   2  04:35:21  -3.76  -3.71  -154.328585    2      1      
iter:   3  04:37:28  -4.41  -3.77  -154.328746    2      1      
iter:   4  04:39:34  -4.69  -3.74  -154.328125    3      1      
iter:   5  04:41:41  -4.86  -3.83  -154.327838    3      1      
iter:   6  04:43:48  -5.36  -4.00  -154.327786    2      1      
iter:   7  04:45:55  -5.32  -4.08  -154.327758    2      1      
iter:   8  04:48:01  -5.34  -4.07  -154.327698    3      1      
iter:   9  04:50:08  -6.05  -4.30  -154.327662    3      1      
iter:  10  04:52:15  -6.68  -4.52  -154.327659    2      1      
iter:  11  04:54:22  -6.89  -4.48  -154.327655    2      1      
iter:  12  04:56:29  -7.61  -4.56  -154.327656    2      1      

Converged after 12 iterations.

Dipole moment: (-12.617528, -4.148475, 0.271113) |e|*Ang

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

Kinetic:       -450.915478
Potential:     +327.867854
External:        +0.000000
XC:             -37.932931
Entropy (-ST):   -0.327891
Local:           +6.816844
--------------------------
Free energy:   -154.491602
Extrapolated:  -154.327656

Fermi level: -4.33536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07018    0.22208
  0   208     -4.64679    0.21277
  0   209     -4.63915    0.21206
  0   210     -4.59188    0.20635

  1   207     -4.67680    0.43029
  1   208     -4.44158    0.33027
  1   209     -4.38704    0.27840
  1   210     -4.07099    0.02950



Forces in eV/Ang:
  0 Cu   -0.00949    0.00896    0.04745
  1 Cu   -0.04258    0.01023   -0.15610
  2 Cu    0.01314    0.00591    0.00160
  3 Cu   -0.02537    0.01159   -0.01067
  4 Cu   -0.04418    0.05931   -0.00709
  5 Cu    0.04388   -0.10057   -0.11844
  6 Cu   -0.00092    0.00162    0.00240
  7 Cu    0.00349    0.00028    0.02978
  8 Cu    0.06962   -0.06082   -0.00586
  9 Cu   -0.08482    0.09808   -0.13194
 10 Cu    0.00740    0.00052    0.00954
 11 Cu   -0.02450   -0.04662   -0.06225
 12 Cu    0.08562   -0.03120   -0.01191
 13 Cu    0.00810    0.09580    0.00907
 14 Cu   -0.00057   -0.01467    0.02222
 15 Cu   -0.00498   -0.00718    0.08722
 16 Cu    0.03774    0.06874    0.07075
 17 Cu    0.04560   -0.00145   -0.00952
 18 Cu    0.00541   -0.00493   -0.01117
 19 Cu   -0.03867    0.02532    0.01819
 20 Cu   -0.03056    0.01524    0.04049
 21 Cu    0.11748    0.08168   -0.07342
 22 Cu   -0.00613    0.00321    0.01421
 23 Cu    0.02263   -0.04386   -0.05844
 24 Cu   -0.07568    0.01097   -0.00193
 25 Cu    0.06774   -0.00116    0.00849
 26 Cu   -0.01202   -0.00558    0.00326
 27 Cu    0.03500    0.01865   -0.02775
 28 Cu    0.00670   -0.00195    0.11102
 29 Cu   -0.01022    0.00421    0.01561
 30 Cu   -0.00314   -0.00540   -0.00786
 31 Cu    0.00600    0.05123   -0.00809
 32 Cu   -0.03849   -0.07153    0.08152
 33 Cu    0.00859    0.11532   -0.13817
 34 Cu   -0.00393   -0.00036   -0.01082
 35 Cu    0.00405    0.05247   -0.09106
 36 N    -0.00489    0.00094    0.01559
 37 O     0.05225    0.01906    0.04765
 38 C    -0.00383   -0.22616   -0.07090
 39 N    -0.01215    0.06898    0.14009
 40 H     0.01208   -0.04429    0.01938
 41 H     0.00624    0.04341    0.01128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575269    3.156961   17.587578    ( 0.0000,  0.0000,  0.0000)
  37 O      3.694958    1.552779   20.427895    ( 0.0000,  0.0000,  0.0000)
  38 C      3.177429    0.635160   19.899159    ( 0.0000,  0.0000,  0.0000)
  39 N      2.579567   -0.198960   19.233049    ( 0.0000,  0.0000,  0.0000)
  40 H      2.562173   -1.188412   19.446402    ( 0.0000,  0.0000,  0.0000)
  41 H      2.576765    3.223362   18.606890    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.91   +inf  -154.328285    4      1      
iter:   2  05:26:27  -3.83  -3.50  -154.328078    2      1      
iter:   3  05:28:34  -4.45  -3.62  -154.327660    3      1      
iter:   4  05:30:41  -4.47  -3.70  -154.326775    3      1      
iter:   5  05:32:48  -5.25  -3.81  -154.326790    2      1      
iter:   6  05:34:55  -5.37  -3.80  -154.326799    3      1      
iter:   7  05:37:01  -5.03  -3.77  -154.326931    3      1      
iter:   8  05:39:08  -4.93  -3.82  -154.327439    3      1      
iter:   9  05:41:15  -4.79  -3.71  -154.327791    3      1      
iter:  10  05:43:21  -4.53  -3.57  -154.326551    3      1      
iter:  11  05:45:28  -5.04  -3.81  -154.326599    2      1      
iter:  12  05:47:35  -4.78  -3.83  -154.326688    3      1      
iter:  13  05:49:41  -5.21  -4.17  -154.326780    3      1      
iter:  14  05:51:48  -6.02  -4.15  -154.326747    2      1      
iter:  15  05:53:51  -6.64  -4.13  -154.326671    2      1      
iter:  16  05:55:53  -7.13  -4.13  -154.326658    2      1      
iter:  17  05:57:56  -6.01  -4.14  -154.326490    2      1      
iter:  18  05:59:59  -6.25  -4.24  -154.326441    2      1      
iter:  19  06:02:01  -5.46  -4.29  -154.326380    3      1      
iter:  20  06:04:03  -6.02  -4.35  -154.326385    2      1      
iter:  21  06:06:04  -6.31  -4.45  -154.326353    2      1      
iter:  22  06:08:06  -6.77  -4.69  -154.326344    2      1      
iter:  23  06:10:07  -7.34  -4.85  -154.326343    2      1      
iter:  24  06:12:08  -7.57  -4.79  -154.326342    2      1      

Converged after 24 iterations.

Dipole moment: (-12.554868, -4.250881, 0.263737) |e|*Ang

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

Kinetic:       -450.531516
Potential:     +327.538405
External:        +0.000000
XC:             -38.002277
Entropy (-ST):   -0.327878
Local:           +6.832985
--------------------------
Free energy:   -154.490282
Extrapolated:  -154.326342

Fermi level: -4.34379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07839    0.22208
  0   208     -4.65518    0.21277
  0   209     -4.64776    0.21207
  0   210     -4.60068    0.20641

  1   207     -4.68527    0.43029
  1   208     -4.45009    0.33033
  1   209     -4.39526    0.27818
  1   210     -4.07936    0.02949



Forces in eV/Ang:
  0 Cu   -0.00959    0.00876    0.04601
  1 Cu   -0.04256    0.01018   -0.15747
  2 Cu    0.01291    0.00639    0.00305
  3 Cu   -0.02705    0.01419   -0.00849
  4 Cu   -0.04443    0.05924   -0.00844
  5 Cu    0.04370   -0.10059   -0.12004
  6 Cu   -0.00008    0.00076    0.00231
  7 Cu    0.00443   -0.00091    0.03173
  8 Cu    0.06955   -0.06083   -0.00732
  9 Cu   -0.08479    0.09817   -0.13340
 10 Cu    0.00806    0.00164    0.00889
 11 Cu   -0.02343   -0.04782   -0.05701
 12 Cu    0.08569   -0.03127   -0.01325
 13 Cu    0.00823    0.09593    0.00820
 14 Cu   -0.00051   -0.01535    0.02357
 15 Cu   -0.00315   -0.00647    0.08098
 16 Cu    0.03781    0.06869    0.06924
 17 Cu    0.04573   -0.00155   -0.01109
 18 Cu    0.00441   -0.00556   -0.01076
 19 Cu   -0.04646    0.01965    0.01937
 20 Cu   -0.03061    0.01538    0.03902
 21 Cu    0.11747    0.08186   -0.07483
 22 Cu   -0.00554    0.00416    0.01486
 23 Cu    0.02208   -0.04236   -0.05421
 24 Cu   -0.07558    0.01105   -0.00318
 25 Cu    0.06757   -0.00108    0.00726
 26 Cu   -0.01176   -0.00664    0.00408
 27 Cu    0.03513    0.01813   -0.03067
 28 Cu    0.00687   -0.00194    0.10967
 29 Cu   -0.01024    0.00398    0.01435
 30 Cu   -0.00336   -0.00663   -0.00812
 31 Cu    0.00455    0.05308   -0.00916
 32 Cu   -0.03832   -0.07138    0.08006
 33 Cu    0.00855    0.11541   -0.13988
 34 Cu   -0.00513    0.00123   -0.01107
 35 Cu    0.00350    0.04266   -0.07993
 36 N     0.04377    0.04757    0.01211
 37 O     0.03273   -0.00489    0.00691
 38 C     0.05657    0.04132    0.16244
 39 N    -0.18314   -0.29945    0.03278
 40 H    -0.02577   -0.01002   -0.00195
 41 H    -0.00089    0.02807    0.00783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.574872    3.156245   17.587929    ( 0.0000,  0.0000,  0.0000)
  37 O      3.681821    1.560185   20.438563    ( 0.0000,  0.0000,  0.0000)
  38 C      3.173146    0.640731   19.903330    ( 0.0000,  0.0000,  0.0000)
  39 N      2.581797   -0.194904   19.236130    ( 0.0000,  0.0000,  0.0000)
  40 H      2.571199   -1.185293   19.445430    ( 0.0000,  0.0000,  0.0000)
  41 H      2.581720    3.226044   18.607108    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.90   +inf  -154.325327    3      1      
iter:   2  06:19:34  -3.85  -3.78  -154.325674    2      1      
iter:   3  06:21:41  -4.50  -3.78  -154.325648    2      1      
iter:   4  06:23:47  -4.66  -3.80  -154.324975    2      1      
iter:   5  06:25:54  -5.14  -3.95  -154.324908    2      1      
iter:   6  06:28:01  -5.59  -3.98  -154.324854    3      1      
iter:   7  06:30:08  -5.11  -4.01  -154.324778    3      1      
iter:   8  06:32:15  -5.83  -4.18  -154.324721    2      1      
iter:   9  06:34:21  -6.16  -4.34  -154.324709    2      1      
iter:  10  06:36:28  -6.45  -4.46  -154.324713    2      1      
iter:  11  06:38:35  -6.76  -4.49  -154.324718    2      1      
iter:  12  06:40:42  -6.12  -4.49  -154.324747    2      1      
iter:  13  06:42:49  -6.90  -4.76  -154.324738    2      1      
iter:  14  06:44:56  -6.38  -4.82  -154.324709    2      1      
iter:  15  06:47:03  -6.82  -5.07  -154.324708    2      1      
iter:  16  06:49:06  -7.67  -5.07  -154.324709    2      1      

Converged after 16 iterations.

Dipole moment: (-12.520331, -4.303403, 0.257812) |e|*Ang

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

Kinetic:       -450.499970
Potential:     +327.512812
External:        +0.000000
XC:             -38.015593
Entropy (-ST):   -0.327863
Local:           +6.841975
--------------------------
Free energy:   -154.488640
Extrapolated:  -154.324709

Fermi level: -4.34979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08430    0.22208
  0   208     -4.66106    0.21276
  0   209     -4.65366    0.21207
  0   210     -4.60685    0.20643

  1   207     -4.69133    0.43030
  1   208     -4.45618    0.33042
  1   209     -4.40120    0.27811
  1   210     -4.08523    0.02945



Forces in eV/Ang:
  0 Cu   -0.00957    0.00876    0.04791
  1 Cu   -0.04256    0.01017   -0.15594
  2 Cu    0.01372    0.00636    0.00274
  3 Cu   -0.02645    0.01207   -0.01114
  4 Cu   -0.04438    0.05938   -0.00670
  5 Cu    0.04383   -0.10050   -0.11860
  6 Cu   -0.00104    0.00155    0.00217
  7 Cu    0.00410    0.00034    0.02892
  8 Cu    0.06958   -0.06087   -0.00538
  9 Cu   -0.08493    0.09807   -0.13125
 10 Cu    0.00748    0.00041    0.00902
 11 Cu   -0.02534   -0.04811   -0.06062
 12 Cu    0.08568   -0.03123   -0.01138
 13 Cu    0.00792    0.09604    0.00986
 14 Cu   -0.00108   -0.01492    0.02234
 15 Cu   -0.00394   -0.00685    0.07952
 16 Cu    0.03787    0.06882    0.07108
 17 Cu    0.04566   -0.00136   -0.00904
 18 Cu    0.00494   -0.00541   -0.01148
 19 Cu   -0.04814    0.01909    0.01930
 20 Cu   -0.03055    0.01529    0.04094
 21 Cu    0.11759    0.08142   -0.07277
 22 Cu   -0.00594    0.00345    0.01444
 23 Cu    0.02149   -0.04240   -0.05690
 24 Cu   -0.07558    0.01102   -0.00112
 25 Cu    0.06786   -0.00105    0.00898
 26 Cu   -0.01175   -0.00595    0.00358
 27 Cu    0.03597    0.01676   -0.03349
 28 Cu    0.00678   -0.00186    0.11147
 29 Cu   -0.01031    0.00422    0.01674
 30 Cu   -0.00310   -0.00546   -0.00751
 31 Cu    0.00343    0.05699   -0.01344
 32 Cu   -0.03837   -0.07149    0.08187
 33 Cu    0.00854    0.11522   -0.13702
 34 Cu   -0.00404    0.00027   -0.01128
 35 Cu    0.00523    0.03580   -0.08117
 36 N     0.07572    0.07963    0.00575
 37 O     0.01983    0.06563   -0.08264
 38 C     0.08520    0.13935    0.26862
 39 N    -0.24641   -0.39643   -0.04280
 40 H    -0.04591   -0.01208   -0.00599
 41 H    -0.00646    0.01768    0.00257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.574903    3.156022   17.588213    ( 0.0000,  0.0000,  0.0000)
  37 O      3.667148    1.569779   20.447335    ( 0.0000,  0.0000,  0.0000)
  38 C      3.166263    0.646886   19.908983    ( 0.0000,  0.0000,  0.0000)
  39 N      2.583032   -0.191818   19.239463    ( 0.0000,  0.0000,  0.0000)
  40 H      2.580053   -1.183979   19.442199    ( 0.0000,  0.0000,  0.0000)
  41 H      2.585469    3.229375   18.607256    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:31  -2.83   +inf  -154.326029    2      1      
iter:   2  07:06:38  -3.78  -3.58  -154.326178    2      1      
iter:   3  07:08:45  -4.43  -3.71  -154.326082    2      1      
iter:   4  07:10:52  -4.55  -3.79  -154.325382    3      1      
iter:   5  07:12:59  -5.29  -3.96  -154.325392    2      1      
iter:   6  07:15:06  -5.47  -3.96  -154.325373    2      1      
iter:   7  07:17:13  -5.59  -3.96  -154.325396    2      1      
iter:   8  07:19:20  -5.12  -3.95  -154.325687    3      1      
iter:   9  07:21:26  -4.69  -3.86  -154.326685    3      1      
iter:  10  07:23:33  -4.37  -3.60  -154.325517    3      1      
iter:  11  07:25:40  -4.50  -3.88  -154.325988    3      1      
iter:  12  07:27:47  -5.45  -3.87  -154.325594    2      1      
iter:  13  07:29:54  -5.51  -4.02  -154.325328    3      1      
iter:  14  07:32:01  -5.91  -4.14  -154.325224    2      1      
iter:  15  07:34:08  -5.47  -4.23  -154.325144    2      1      
iter:  16  07:36:15  -5.89  -4.41  -154.325165    2      1      
iter:  17  07:38:22  -6.62  -4.41  -154.325163    2      1      
iter:  18  07:40:29  -6.84  -4.57  -154.325165    2      1      
iter:  19  07:42:32  -6.61  -4.65  -154.325182    2      1      
iter:  20  07:44:35  -6.89  -4.62  -154.325189    2      1      
iter:  21  07:46:38  -6.38  -4.60  -154.325153    2      1      
iter:  22  07:48:40  -7.05  -4.87  -154.325153    2      1      
iter:  23  07:50:41  -6.91  -4.90  -154.325155    2      1      
iter:  24  07:52:42  -7.08  -5.01  -154.325157    2      1      
iter:  25  07:54:44  -7.46  -5.04  -154.325157    2      1      

Converged after 25 iterations.

Dipole moment: (-12.498628, -4.335203, 0.252635) |e|*Ang

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

Kinetic:       -450.607224
Potential:     +327.593064
External:        +0.000000
XC:             -37.994790
Entropy (-ST):   -0.327853
Local:           +6.847720
--------------------------
Free energy:   -154.489084
Extrapolated:  -154.325157

Fermi level: -4.35564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08998    0.22208
  0   208     -4.66675    0.21274
  0   209     -4.65972    0.21209
  0   210     -4.61311    0.20649

  1   207     -4.69724    0.43031
  1   208     -4.46225    0.33060
  1   209     -4.40679    0.27785
  1   210     -4.09099    0.02943



Forces in eV/Ang:
  0 Cu   -0.00954    0.00823    0.04787
  1 Cu   -0.04245    0.01015   -0.15694
  2 Cu    0.01293    0.00717    0.00365
  3 Cu   -0.02870    0.01546   -0.00916
  4 Cu   -0.04477    0.05942   -0.00652
  5 Cu    0.04368   -0.10053   -0.11954
  6 Cu    0.00006   -0.00053    0.00150
  7 Cu    0.00433   -0.00166    0.03089
  8 Cu    0.06935   -0.06074   -0.00550
  9 Cu   -0.08467    0.09828   -0.13272
 10 Cu    0.00718    0.00180    0.00759
 11 Cu   -0.02438   -0.04967   -0.05726
 12 Cu    0.08571   -0.03149   -0.01129
 13 Cu    0.00835    0.09612    0.00924
 14 Cu   -0.00068   -0.01435    0.02270
 15 Cu   -0.00213   -0.00506    0.07981
 16 Cu    0.03803    0.06878    0.07126
 17 Cu    0.04593   -0.00146   -0.01010
 18 Cu    0.00444   -0.00622   -0.01093
 19 Cu   -0.04766    0.02094    0.02360
 20 Cu   -0.03069    0.01565    0.04096
 21 Cu    0.11769    0.08189   -0.07373
 22 Cu   -0.00396    0.00463    0.01408
 23 Cu    0.02268   -0.04321   -0.05521
 24 Cu   -0.07558    0.01094   -0.00102
 25 Cu    0.06734   -0.00117    0.00809
 26 Cu   -0.01122   -0.00714    0.00440
 27 Cu    0.03607    0.01886   -0.03134
 28 Cu    0.00700   -0.00170    0.11161
 29 Cu   -0.01046    0.00364    0.01545
 30 Cu   -0.00382   -0.00735   -0.00788
 31 Cu    0.00371    0.05594   -0.01276
 32 Cu   -0.03799   -0.07127    0.08182
 33 Cu    0.00811    0.11534   -0.13874
 34 Cu   -0.00589    0.00222   -0.01125
 35 Cu    0.00325    0.03212   -0.08095
 36 N     0.07702    0.08661    0.00019
 37 O    -0.07661    0.06496   -0.03749
 38 C     0.11693    0.21655    0.33217
 39 N    -0.27010   -0.44826   -0.08377
 40 H    -0.05145    0.01047   -0.00728
 41 H    -0.01432    0.00561   -0.00451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575003    3.155789   17.588410    ( 0.0000,  0.0000,  0.0000)
  37 O      3.652088    1.579574   20.457276    ( 0.0000,  0.0000,  0.0000)
  38 C      3.159708    0.653408   19.915040    ( 0.0000,  0.0000,  0.0000)
  39 N      2.584383   -0.188524   19.242680    ( 0.0000,  0.0000,  0.0000)
  40 H      2.589036   -1.181935   19.439475    ( 0.0000,  0.0000,  0.0000)
  41 H      2.589566    3.232635   18.607355    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.79   +inf  -154.327909    3      1      
iter:   2  08:02:09  -3.74  -3.52  -154.327923    2      1      
iter:   3  08:04:17  -4.39  -3.64  -154.327677    3      1      
iter:   4  08:06:24  -4.50  -3.73  -154.327147    3      1      
iter:   5  08:08:31  -5.13  -3.80  -154.327154    2      1      
iter:   6  08:10:37  -5.73  -3.79  -154.327006    3      1      
iter:   7  08:12:44  -4.98  -3.93  -154.326811    2      1      
iter:   8  08:14:51  -5.58  -4.07  -154.326724    2      1      
iter:   9  08:16:57  -5.65  -4.18  -154.326707    2      1      
iter:  10  08:19:04  -6.20  -4.39  -154.326692    2      1      
iter:  11  08:21:11  -6.78  -4.46  -154.326686    2      1      
iter:  12  08:23:18  -5.94  -4.47  -154.326703    2      1      
iter:  13  08:25:24  -5.89  -4.60  -154.326777    2      1      
iter:  14  08:27:31  -6.89  -4.54  -154.326763    2      1      
iter:  15  08:29:38  -6.83  -4.57  -154.326726    2      1      
iter:  16  08:31:41  -6.93  -4.76  -154.326714    2      1      
iter:  17  08:33:44  -7.07  -4.88  -154.326704    2      1      
iter:  18  08:35:47  -6.37  -4.97  -154.326687    2      1      
iter:  19  08:37:50  -7.06  -5.07  -154.326688    2      1      
iter:  20  08:39:52  -8.03  -5.09  -154.326687    2      1      

Converged after 20 iterations.

Dipole moment: (-12.468139, -4.378141, 0.247882) |e|*Ang

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

Kinetic:       -450.774891
Potential:     +327.724679
External:        +0.000000
XC:             -37.963371
Entropy (-ST):   -0.327856
Local:           +6.850824
--------------------------
Free energy:   -154.490615
Extrapolated:  -154.326687

Fermi level: -4.36081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.09516    0.22208
  0   208     -4.67192    0.21274
  0   209     -4.66476    0.21207
  0   210     -4.61849    0.20652

  1   207     -4.70248    0.43032
  1   208     -4.46760    0.33075
  1   209     -4.41191    0.27779
  1   210     -4.09607    0.02940



Forces in eV/Ang:
  0 Cu   -0.00958    0.00875    0.04749
  1 Cu   -0.04254    0.01020   -0.15650
  2 Cu    0.01454    0.00655    0.00364
  3 Cu   -0.02502    0.01077   -0.01052
  4 Cu   -0.04430    0.05945   -0.00719
  5 Cu    0.04382   -0.10052   -0.11930
  6 Cu   -0.00104    0.00189    0.00250
  7 Cu    0.00463    0.00122    0.02811
  8 Cu    0.06966   -0.06081   -0.00578
  9 Cu   -0.08494    0.09807   -0.13128
 10 Cu    0.00751    0.00026    0.00967
 11 Cu   -0.02554   -0.04661   -0.05787
 12 Cu    0.08565   -0.03125   -0.01184
 13 Cu    0.00774    0.09615    0.00951
 14 Cu   -0.00165   -0.01510    0.02239
 15 Cu   -0.00486   -0.00794    0.07762
 16 Cu    0.03782    0.06887    0.07077
 17 Cu    0.04553   -0.00134   -0.00945
 18 Cu    0.00469   -0.00585   -0.01090
 19 Cu   -0.04638    0.02105    0.02542
 20 Cu   -0.03055    0.01522    0.04053
 21 Cu    0.11767    0.08119   -0.07294
 22 Cu   -0.00617    0.00332    0.01487
 23 Cu    0.02039   -0.04167   -0.05716
 24 Cu   -0.07550    0.01102   -0.00146
 25 Cu    0.06800   -0.00091    0.00850
 26 Cu   -0.01171   -0.00610    0.00376
 27 Cu    0.03579    0.01561   -0.03425
 28 Cu    0.00677   -0.00183    0.11102
 29 Cu   -0.01022    0.00415    0.01655
 30 Cu   -0.00303   -0.00528   -0.00627
 31 Cu    0.00284    0.05973   -0.01574
 32 Cu   -0.03840   -0.07150    0.08134
 33 Cu    0.00842    0.11525   -0.13698
 34 Cu   -0.00388    0.00057   -0.01116
 35 Cu    0.00620    0.02978   -0.08259
 36 N     0.08381    0.10395    0.00559
 37 O    -0.09925    0.02479   -0.08983
 38 C     0.12171    0.25076    0.34457
 39 N    -0.26423   -0.47874   -0.09137
 40 H    -0.06497    0.01519   -0.00294
 41 H    -0.02385   -0.00847   -0.01328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575349    3.155954   17.588751    ( 0.0000,  0.0000,  0.0000)
  37 O      3.636106    1.589561   20.466386    ( 0.0000,  0.0000,  0.0000)
  38 C      3.151947    0.660435   19.921716    ( 0.0000,  0.0000,  0.0000)
  39 N      2.585714   -0.185907   19.246103    ( 0.0000,  0.0000,  0.0000)
  40 H      2.597632   -1.180376   19.435978    ( 0.0000,  0.0000,  0.0000)
  41 H      2.593222    3.236066   18.607337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:16  -2.76   +inf  -154.328794    2      1      
iter:   2  08:47:23  -3.71  -3.61  -154.329145    2      1      
iter:   3  08:49:30  -4.37  -3.71  -154.329183    2      1      
iter:   4  08:51:37  -4.72  -3.74  -154.328727    3      1      
iter:   5  08:53:44  -4.63  -3.77  -154.328366    3      1      
iter:   6  08:55:51  -5.41  -3.92  -154.328265    3      1      
iter:   7  08:57:57  -5.22  -4.09  -154.328311    3      1      
iter:   8  09:00:05  -5.41  -4.05  -154.328205    3      1      
iter:   9  09:02:12  -5.91  -4.35  -154.328188    2      1      
iter:  10  09:04:19  -6.62  -4.50  -154.328182    2      1      
iter:  11  09:06:26  -6.00  -4.50  -154.328161    2      1      
iter:  12  09:08:32  -5.99  -4.56  -154.328196    2      1      
iter:  13  09:10:39  -7.06  -4.49  -154.328187    2      1      
iter:  14  09:12:46  -7.14  -4.57  -154.328177    2      1      
iter:  15  09:14:52  -6.20  -4.67  -154.328178    2      1      
iter:  16  09:16:59  -6.93  -5.06  -154.328175    2      1      
iter:  17  09:19:02  -6.91  -5.17  -154.328175    2      1      
iter:  18  09:21:04  -7.51  -5.24  -154.328177    2      1      

Converged after 18 iterations.

Dipole moment: (-12.448959, -4.403506, 0.243774) |e|*Ang

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

Kinetic:       -450.850887
Potential:     +327.781466
External:        +0.000000
XC:             -37.947396
Entropy (-ST):   -0.327848
Local:           +6.852565
--------------------------
Free energy:   -154.492101
Extrapolated:  -154.328177

Fermi level: -4.36502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.09918    0.22208
  0   208     -4.67582    0.21272
  0   209     -4.66906    0.21208
  0   210     -4.62298    0.20656

  1   207     -4.70675    0.43033
  1   208     -4.47203    0.33094
  1   209     -4.41590    0.27757
  1   210     -4.10016    0.02937



Forces in eV/Ang:
  0 Cu   -0.00959    0.00822    0.04842
  1 Cu   -0.04254    0.01014   -0.15699
  2 Cu    0.01339    0.00736    0.00391
  3 Cu   -0.02738    0.01385   -0.00949
  4 Cu   -0.04478    0.05945   -0.00601
  5 Cu    0.04352   -0.10054   -0.11959
  6 Cu   -0.00017   -0.00021    0.00137
  7 Cu    0.00437   -0.00062    0.02970
  8 Cu    0.06951   -0.06068   -0.00501
  9 Cu   -0.08462    0.09821   -0.13207
 10 Cu    0.00697    0.00123    0.00790
 11 Cu   -0.02503   -0.04869   -0.05621
 12 Cu    0.08576   -0.03157   -0.01083
 13 Cu    0.00837    0.09619    0.00945
 14 Cu   -0.00103   -0.01433    0.02226
 15 Cu   -0.00256   -0.00558    0.07734
 16 Cu    0.03798    0.06879    0.07169
 17 Cu    0.04593   -0.00133   -0.00994
 18 Cu    0.00432   -0.00629   -0.01119
 19 Cu   -0.04350    0.02409    0.03175
 20 Cu   -0.03074    0.01568    0.04150
 21 Cu    0.11782    0.08177   -0.07317
 22 Cu   -0.00393    0.00435    0.01395
 23 Cu    0.02159   -0.04225   -0.05618
 24 Cu   -0.07554    0.01098   -0.00023
 25 Cu    0.06734   -0.00104    0.00825
 26 Cu   -0.01114   -0.00715    0.00391
 27 Cu    0.03562    0.01769   -0.03234
 28 Cu    0.00708   -0.00178    0.11205
 29 Cu   -0.01033    0.00347    0.01612
 30 Cu   -0.00358   -0.00696   -0.00720
 31 Cu    0.00358    0.05810   -0.01415
 32 Cu   -0.03805   -0.07119    0.08219
 33 Cu    0.00785    0.11537   -0.13779
 34 Cu   -0.00576    0.00234   -0.01168
 35 Cu    0.00449    0.02932   -0.08360
 36 N     0.07959    0.09976   -0.00586
 37 O    -0.09029    0.02376   -0.11052
 38 C     0.08158    0.19693    0.31529
 39 N    -0.23535   -0.45879   -0.05610
 40 H    -0.05994    0.01542    0.00422
 41 H    -0.03030   -0.01933   -0.00990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.575816    3.156155   17.588952    ( 0.0000,  0.0000,  0.0000)
  37 O      3.620686    1.598908   20.474882    ( 0.0000,  0.0000,  0.0000)
  38 C      3.144020    0.667197   19.928544    ( 0.0000,  0.0000,  0.0000)
  39 N      2.587400   -0.183826   19.249514    ( 0.0000,  0.0000,  0.0000)
  40 H      2.605564   -1.178378   19.432705    ( 0.0000,  0.0000,  0.0000)
  41 H      2.596807    3.239274   18.607394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.80   +inf  -154.329827    3      1      
iter:   2  09:30:36  -3.74  -3.71  -154.330269    2      1      
iter:   3  09:32:45  -4.40  -3.76  -154.330364    2      1      
iter:   4  09:34:55  -4.92  -3.76  -154.330203    2      1      
iter:   5  09:37:04  -4.94  -3.80  -154.329879    2      1      
iter:   6  09:39:15  -5.20  -3.90  -154.329857    2      1      
iter:   7  09:41:24  -4.89  -3.89  -154.329899    3      1      
iter:   8  09:43:34  -5.57  -3.84  -154.329666    2      1      
iter:   9  09:45:44  -5.15  -3.96  -154.329425    3      1      
iter:  10  09:47:53  -5.23  -4.00  -154.329458    2      1      
iter:  11  09:50:03  -5.74  -4.03  -154.329378    2      1      
iter:  12  09:52:12  -5.71  -4.28  -154.329368    2      1      
iter:  13  09:54:22  -6.43  -4.36  -154.329365    2      1      
iter:  14  09:56:31  -6.35  -4.41  -154.329365    2      1      
iter:  15  09:58:40  -6.67  -4.60  -154.329377    2      1      
iter:  16  10:00:47  -7.07  -4.61  -154.329372    2      1      
iter:  17  10:02:55  -6.62  -4.58  -154.329378    2      1      
iter:  18  10:05:03  -7.07  -4.57  -154.329386    2      1      
iter:  19  10:07:10  -7.20  -4.66  -154.329388    2      1      
iter:  20  10:09:18  -7.48  -4.78  -154.329385    2      1      

Converged after 20 iterations.

Dipole moment: (-12.433892, -4.420156, 0.240698) |e|*Ang

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

Kinetic:       -450.923743
Potential:     +327.842121
External:        +0.000000
XC:             -37.937950
Entropy (-ST):   -0.327832
Local:           +6.854102
--------------------------
Free energy:   -154.493301
Extrapolated:  -154.329385

Fermi level: -4.36862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.10272    0.22208
  0   208     -4.67928    0.21270
  0   209     -4.67264    0.21208
  0   210     -4.62683    0.20660

  1   207     -4.71041    0.43034
  1   208     -4.47585    0.33113
  1   209     -4.41933    0.27739
  1   210     -4.10366    0.02934



Forces in eV/Ang:
  0 Cu   -0.00958    0.00800    0.04781
  1 Cu   -0.04255    0.01009   -0.15697
  2 Cu    0.01322    0.00754    0.00416
  3 Cu   -0.02788    0.01433   -0.00994
  4 Cu   -0.04489    0.05952   -0.00656
  5 Cu    0.04344   -0.10060   -0.11955
  6 Cu   -0.00012   -0.00078    0.00082
  7 Cu    0.00535   -0.00042    0.02843
  8 Cu    0.06948   -0.06060   -0.00554
  9 Cu   -0.08456    0.09834   -0.13197
 10 Cu    0.00690    0.00142    0.00678
 11 Cu   -0.02591   -0.04977   -0.05549
 12 Cu    0.08575   -0.03166   -0.01142
 13 Cu    0.00847    0.09621    0.00996
 14 Cu   -0.00103   -0.01414    0.02138
 15 Cu   -0.00306   -0.00520    0.07418
 16 Cu    0.03804    0.06880    0.07102
 17 Cu    0.04600   -0.00130   -0.00997
 18 Cu    0.00406   -0.00660   -0.01148
 19 Cu   -0.04104    0.02785    0.03621
 20 Cu   -0.03076    0.01579    0.04090
 21 Cu    0.11790    0.08194   -0.07275
 22 Cu   -0.00325    0.00477    0.01297
 23 Cu    0.02190   -0.04363   -0.05731
 24 Cu   -0.07554    0.01090   -0.00069
 25 Cu    0.06721   -0.00110    0.00880
 26 Cu   -0.01085   -0.00756    0.00361
 27 Cu    0.03729    0.01717   -0.03538
 28 Cu    0.00713   -0.00172    0.11142
 29 Cu   -0.01039    0.00325    0.01644
 30 Cu   -0.00359   -0.00751   -0.00745
 31 Cu    0.00388    0.06047   -0.01667
 32 Cu   -0.03795   -0.07106    0.08150
 33 Cu    0.00769    0.11541   -0.13769
 34 Cu   -0.00620    0.00318   -0.01225
 35 Cu    0.00474    0.02936   -0.08543
 36 N     0.07623    0.10396   -0.00546
 37 O    -0.12555    0.01651   -0.03932
 38 C     0.02025    0.08476    0.26503
 39 N    -0.23222   -0.38884   -0.02206
 40 H    -0.04725   -0.01977    0.02285
 41 H    -0.03417   -0.02840   -0.01561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.576295    3.156401   17.589133    ( 0.0000,  0.0000,  0.0000)
  37 O      3.605224    1.607968   20.483801    ( 0.0000,  0.0000,  0.0000)
  38 C      3.136153    0.673601   19.935362    ( 0.0000,  0.0000,  0.0000)
  39 N      2.588861   -0.181597   19.253009    ( 0.0000,  0.0000,  0.0000)
  40 H      2.613512   -1.176422   19.429587    ( 0.0000,  0.0000,  0.0000)
  41 H      2.600382    3.242408   18.607404    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.80   +inf  -154.329123    3      1      
iter:   2  10:25:20  -3.75  -3.74  -154.329571    2      1      
iter:   3  10:27:27  -4.40  -3.78  -154.329677    1      1      
iter:   4  10:29:33  -4.79  -3.77  -154.329306    2      1      
iter:   5  10:31:40  -4.83  -3.81  -154.329088    2      1      
iter:   6  10:33:47  -5.32  -3.95  -154.329080    2      1      
iter:   7  10:35:54  -4.86  -3.94  -154.328951    3      1      
iter:   8  10:38:01  -5.20  -4.04  -154.328939    2      1      
iter:   9  10:40:08  -5.56  -4.13  -154.328739    2      1      
iter:  10  10:42:14  -5.47  -4.22  -154.328723    2      1      
iter:  11  10:44:21  -5.39  -4.33  -154.328889    2      1      
iter:  12  10:46:28  -5.87  -4.29  -154.328960    2      1      
iter:  13  10:48:35  -6.08  -4.28  -154.328843    2      1      
iter:  14  10:50:42  -6.41  -4.47  -154.328788    2      1      
iter:  15  10:52:49  -5.75  -4.54  -154.328708    2      1      
iter:  16  10:54:56  -6.35  -4.81  -154.328708    2      1      
iter:  17  10:56:58  -7.29  -4.89  -154.328709    2      1      
iter:  18  10:59:01  -7.16  -5.02  -154.328715    2      1      
iter:  19  11:01:02  -8.03  -5.08  -154.328713    2      1      

Converged after 19 iterations.

Dipole moment: (-12.412932, -4.447012, 0.237181) |e|*Ang

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

Kinetic:       -451.018906
Potential:     +327.920375
External:        +0.000000
XC:             -37.922784
Entropy (-ST):   -0.327847
Local:           +6.856525
--------------------------
Free energy:   -154.492637
Extrapolated:  -154.328713

Fermi level: -4.37229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.10636    0.22208
  0   208     -4.68287    0.21270
  0   209     -4.67627    0.21208
  0   210     -4.63074    0.20664

  1   207     -4.71414    0.43035
  1   208     -4.47973    0.33131
  1   209     -4.42290    0.27728
  1   210     -4.10729    0.02933



Forces in eV/Ang:
  0 Cu   -0.00962    0.00823    0.04796
  1 Cu   -0.04254    0.01007   -0.15720
  2 Cu    0.01395    0.00754    0.00455
  3 Cu   -0.02546    0.01360   -0.00801
  4 Cu   -0.04474    0.05947   -0.00653
  5 Cu    0.04342   -0.10054   -0.11984
  6 Cu   -0.00040   -0.00009    0.00127
  7 Cu    0.00502   -0.00025    0.02981
  8 Cu    0.06962   -0.06063   -0.00537
  9 Cu   -0.08464    0.09823   -0.13188
 10 Cu    0.00709    0.00108    0.00754
 11 Cu   -0.02499   -0.04774   -0.05289
 12 Cu    0.08574   -0.03158   -0.01135
 13 Cu    0.00825    0.09629    0.00951
 14 Cu   -0.00141   -0.01441    0.02217
 15 Cu   -0.00329   -0.00499    0.07748
 16 Cu    0.03795    0.06884    0.07116
 17 Cu    0.04590   -0.00127   -0.00995
 18 Cu    0.00400   -0.00677   -0.01091
 19 Cu   -0.03683    0.02899    0.04170
 20 Cu   -0.03071    0.01565    0.04101
 21 Cu    0.11793    0.08163   -0.07302
 22 Cu   -0.00415    0.00436    0.01363
 23 Cu    0.02075   -0.04214   -0.05609
 24 Cu   -0.07549    0.01098   -0.00069
 25 Cu    0.06740   -0.00097    0.00823
 26 Cu   -0.01110   -0.00727    0.00377
 27 Cu    0.03520    0.01751   -0.03231
 28 Cu    0.00708   -0.00178    0.11154
 29 Cu   -0.01027    0.00335    0.01635
 30 Cu   -0.00329   -0.00701   -0.00691
 31 Cu    0.00415    0.05830   -0.01566
 32 Cu   -0.03811   -0.07118    0.08157
 33 Cu    0.00774    0.11536   -0.13752
 34 Cu   -0.00541    0.00253   -0.01190
 35 Cu    0.00464    0.02986   -0.08846
 36 N     0.05885    0.09447   -0.00412
 37 O     0.02489   -0.06683   -0.07850
 38 C     0.03269    0.02008    0.22644
 39 N    -0.24702   -0.36269   -0.03943
 40 H    -0.04112   -0.04006    0.04157
 41 H    -0.04214   -0.04182   -0.02116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.576526    3.156479   17.589263    ( 0.0000,  0.0000,  0.0000)
  37 O      3.590923    1.615622   20.491094    ( 0.0000,  0.0000,  0.0000)
  38 C      3.128315    0.679952   19.941747    ( 0.0000,  0.0000,  0.0000)
  39 N      2.590159   -0.178996   19.255544    ( 0.0000,  0.0000,  0.0000)
  40 H      2.620517   -1.173599   19.426221    ( 0.0000,  0.0000,  0.0000)
  41 H      2.603719    3.245261   18.607213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:06:20  -2.89   +inf  -154.326732    3      1      
iter:   2  11:08:27  -3.83  -3.82  -154.327174    2      1      
iter:   3  11:10:34  -4.46  -3.83  -154.327432    3      1      
iter:   4  11:12:41  -4.30  -3.77  -154.326904    3      1      
iter:   5  11:14:48  -5.11  -3.88  -154.326650    3      1      
iter:   6  11:16:55  -5.23  -4.02  -154.326508    2      1      
iter:   7  11:19:02  -5.37  -4.22  -154.326458    3      1      
iter:   8  11:21:09  -5.78  -4.33  -154.326472    2      1      
iter:   9  11:23:15  -6.24  -4.38  -154.326465    3      1      
iter:  10  11:25:22  -6.85  -4.52  -154.326463    2      1      
iter:  11  11:27:29  -5.70  -4.54  -154.326520    2      1      
iter:  12  11:29:36  -6.69  -4.63  -154.326509    2      1      
iter:  13  11:31:43  -6.81  -4.71  -154.326474    2      1      
iter:  14  11:33:50  -6.82  -4.90  -154.326463    2      1      
iter:  15  11:35:57  -7.00  -4.85  -154.326453    2      1      
iter:  16  11:37:59  -7.25  -5.12  -154.326451    2      1      
iter:  17  11:40:02  -7.52  -5.16  -154.326450    2      1      

Converged after 17 iterations.

Dipole moment: (-12.381323, -4.490863, 0.235239) |e|*Ang

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

Kinetic:       -450.935684
Potential:     +327.851939
External:        +0.000000
XC:             -37.941739
Entropy (-ST):   -0.327865
Local:           +6.862966
--------------------------
Free energy:   -154.490383
Extrapolated:  -154.326450

Fermi level: -4.37444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.10844    0.22208
  0   208     -4.68499    0.21269
  0   209     -4.67830    0.21206
  0   210     -4.63306    0.20666

  1   207     -4.71632    0.43035
  1   208     -4.48209    0.33148
  1   209     -4.42505    0.27728
  1   210     -4.10937    0.02931



Forces in eV/Ang:
  0 Cu   -0.00940    0.00831    0.04746
  1 Cu   -0.04243    0.00984   -0.15715
  2 Cu    0.01555    0.00704    0.00487
  3 Cu   -0.02312    0.01111   -0.00749
  4 Cu   -0.04440    0.05974   -0.00750
  5 Cu    0.04363   -0.10039   -0.12006
  6 Cu   -0.00112    0.00208    0.00184
  7 Cu    0.00546    0.00165    0.03024
  8 Cu    0.06973   -0.06055   -0.00562
  9 Cu   -0.08520    0.09811   -0.13107
 10 Cu    0.00734   -0.00011    0.00895
 11 Cu   -0.02536   -0.04541   -0.05242
 12 Cu    0.08547   -0.03156   -0.01196
 13 Cu    0.00737    0.09632    0.00939
 14 Cu   -0.00232   -0.01497    0.02204
 15 Cu   -0.00422   -0.00686    0.07767
 16 Cu    0.03794    0.06894    0.07049
 17 Cu    0.04570   -0.00109   -0.00977
 18 Cu    0.00426   -0.00640   -0.01078
 19 Cu   -0.03572    0.02910    0.04497
 20 Cu   -0.03077    0.01535    0.04043
 21 Cu    0.11795    0.08084   -0.07276
 22 Cu   -0.00571    0.00330    0.01420
 23 Cu    0.01933   -0.04054   -0.05510
 24 Cu   -0.07542    0.01088   -0.00133
 25 Cu    0.06817   -0.00092    0.00824
 26 Cu   -0.01162   -0.00660    0.00366
 27 Cu    0.03402    0.01514   -0.03089
 28 Cu    0.00676   -0.00159    0.11083
 29 Cu   -0.01034    0.00426    0.01676
 30 Cu   -0.00287   -0.00521   -0.00605
 31 Cu    0.00429    0.05952   -0.01575
 32 Cu   -0.03816   -0.07141    0.08112
 33 Cu    0.00829    0.11511   -0.13644
 34 Cu   -0.00409    0.00128   -0.01199
 35 Cu    0.00628    0.03031   -0.08922
 36 N     0.05784    0.09994   -0.00486
 37 O     0.05252    0.01901   -0.00898
 38 C    -0.01439   -0.11955    0.13504
 39 N    -0.24039   -0.27911   -0.00930
 40 H    -0.02589   -0.07263    0.05735
 41 H    -0.04756   -0.05319   -0.02064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.576771    3.156763   17.589311    ( 0.0000,  0.0000,  0.0000)
  37 O      3.575600    1.624371   20.498855    ( 0.0000,  0.0000,  0.0000)
  38 C      3.120062    0.685748   19.947867    ( 0.0000,  0.0000,  0.0000)
  39 N      2.590900   -0.175953   19.258524    ( 0.0000,  0.0000,  0.0000)
  40 H      2.627821   -1.170958   19.422160    ( 0.0000,  0.0000,  0.0000)
  41 H      2.606786    3.248281   18.606996    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.84   +inf  -154.324325    3      1      
iter:   2  11:53:35  -3.78  -3.70  -154.324690    2      1      
iter:   3  11:55:42  -4.44  -3.76  -154.324723    2      1      
iter:   4  11:57:49  -4.81  -3.78  -154.324333    3      1      
iter:   5  11:59:56  -4.70  -3.76  -154.323834    3      1      
iter:   6  12:02:02  -5.59  -4.00  -154.323797    3      1      
iter:   7  12:04:09  -5.02  -4.12  -154.323953    3      1      
iter:   8  12:06:16  -5.48  -4.12  -154.323817    2      1      
iter:   9  12:08:23  -5.73  -4.27  -154.323670    3      1      
iter:  10  12:10:30  -5.98  -4.52  -154.323666    2      1      
iter:  11  12:12:37  -6.27  -4.47  -154.323667    2      1      
iter:  12  12:14:44  -6.39  -4.67  -154.323679    2      1      
iter:  13  12:16:51  -6.77  -4.64  -154.323675    2      1      
iter:  14  12:18:58  -6.49  -4.69  -154.323686    2      1      
iter:  15  12:21:05  -7.11  -4.75  -154.323672    2      1      
iter:  16  12:23:13  -7.58  -5.05  -154.323674    2      1      

Converged after 16 iterations.

Dipole moment: (-12.340828, -4.554235, 0.230904) |e|*Ang

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

Kinetic:       -450.995065
Potential:     +327.904659
External:        +0.000000
XC:             -37.935222
Entropy (-ST):   -0.327833
Local:           +6.865872
--------------------------
Free energy:   -154.487590
Extrapolated:  -154.323674

Fermi level: -4.37929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.11325    0.22208
  0   208     -4.68978    0.21269
  0   209     -4.68325    0.21207
  0   210     -4.63825    0.20671

  1   207     -4.72126    0.43036
  1   208     -4.48719    0.33169
  1   209     -4.42966    0.27704
  1   210     -4.11411    0.02928



Forces in eV/Ang:
  0 Cu   -0.00944    0.00835    0.04704
  1 Cu   -0.04242    0.00991   -0.15737
  2 Cu    0.01530    0.00736    0.00568
  3 Cu   -0.02359    0.01178   -0.00817
  4 Cu   -0.04445    0.05970   -0.00774
  5 Cu    0.04356   -0.10046   -0.12037
  6 Cu   -0.00083    0.00145    0.00222
  7 Cu    0.00644    0.00178    0.02894
  8 Cu    0.06973   -0.06057   -0.00608
  9 Cu   -0.08508    0.09814   -0.13116
 10 Cu    0.00714    0.00015    0.00906
 11 Cu   -0.02545   -0.04584   -0.05287
 12 Cu    0.08554   -0.03153   -0.01230
 13 Cu    0.00752    0.09640    0.00931
 14 Cu   -0.00234   -0.01485    0.02234
 15 Cu   -0.00465   -0.00630    0.07457
 16 Cu    0.03791    0.06890    0.07024
 17 Cu    0.04577   -0.00119   -0.01012
 18 Cu    0.00396   -0.00682   -0.01024
 19 Cu   -0.03380    0.03137    0.04806
 20 Cu   -0.03076    0.01537    0.04009
 21 Cu    0.11798    0.08093   -0.07296
 22 Cu   -0.00523    0.00354    0.01431
 23 Cu    0.01965   -0.04137   -0.05628
 24 Cu   -0.07542    0.01095   -0.00157
 25 Cu    0.06796   -0.00081    0.00790
 26 Cu   -0.01133   -0.00673    0.00415
 27 Cu    0.03465    0.01492   -0.03265
 28 Cu    0.00687   -0.00167    0.11049
 29 Cu   -0.01027    0.00398    0.01669
 30 Cu   -0.00271   -0.00573   -0.00543
 31 Cu    0.00355    0.06098   -0.01758
 32 Cu   -0.03817   -0.07138    0.08062
 33 Cu    0.00806    0.11519   -0.13662
 34 Cu   -0.00456    0.00209   -0.01152
 35 Cu    0.00633    0.03149   -0.09299
 36 N     0.05019    0.09390   -0.00615
 37 O     0.05579   -0.03943    0.00907
 38 C    -0.00371   -0.11551    0.13590
 39 N    -0.25232   -0.28701   -0.03209
 40 H    -0.01537   -0.08960    0.07101
 41 H    -0.05190   -0.06312   -0.02337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.577181    3.157272   17.589195    ( 0.0000,  0.0000,  0.0000)
  37 O      3.558665    1.633038   20.506553    ( 0.0000,  0.0000,  0.0000)
  38 C      3.110400    0.691906   19.954501    ( 0.0000,  0.0000,  0.0000)
  39 N      2.590682   -0.173111   19.261338    ( 0.0000,  0.0000,  0.0000)
  40 H      2.635023   -1.168008   19.417106    ( 0.0000,  0.0000,  0.0000)
  41 H      2.609561    3.251421   18.606514    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.78   +inf  -154.320466    3      1      
iter:   2  12:42:44  -3.72  -3.79  -154.321014    2      1      
iter:   3  12:44:51  -4.36  -3.81  -154.321298    2      1      
iter:   4  12:46:58  -4.35  -3.75  -154.320188    2      1      
iter:   5  12:49:05  -4.98  -3.92  -154.320132    2      1      
iter:   6  12:51:12  -5.29  -4.08  -154.320092    2      1      
iter:   7  12:53:19  -5.18  -4.15  -154.320210    3      1      
iter:   8  12:55:26  -5.39  -4.30  -154.320058    2      1      
iter:   9  12:57:33  -6.07  -4.54  -154.320016    2      1      
iter:  10  12:59:40  -6.88  -4.54  -154.320016    2      1      
iter:  11  13:01:47  -7.30  -4.51  -154.320019    2      1      
iter:  12  13:03:54  -6.43  -4.53  -154.320045    3      1      
iter:  13  13:06:01  -7.24  -4.72  -154.320049    2      1      
iter:  14  13:08:08  -7.42  -4.82  -154.320051    2      1      

Converged after 14 iterations.

Dipole moment: (-12.299121, -4.615912, 0.227395) |e|*Ang

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

Kinetic:       -450.983823
Potential:     +327.898973
External:        +0.000000
XC:             -37.939495
Entropy (-ST):   -0.327822
Local:           +6.868206
--------------------------
Free energy:   -154.483962
Extrapolated:  -154.320051

Fermi level: -4.38348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.11745    0.22208
  0   208     -4.69404    0.21269
  0   209     -4.68744    0.21207
  0   210     -4.64275    0.20675

  1   207     -4.72553    0.43037
  1   208     -4.49165    0.33191
  1   209     -4.43371    0.27689
  1   210     -4.11822    0.02926



Forces in eV/Ang:
  0 Cu   -0.00943    0.00875    0.04604
  1 Cu   -0.04230    0.01019   -0.15766
  2 Cu    0.01669    0.00751    0.00530
  3 Cu   -0.02082    0.01110   -0.00602
  4 Cu   -0.04413    0.05963   -0.00881
  5 Cu    0.04391   -0.10060   -0.12103
  6 Cu   -0.00150    0.00223    0.00180
  7 Cu    0.00668    0.00309    0.02986
  8 Cu    0.06974   -0.06073   -0.00687
  9 Cu   -0.08537    0.09809   -0.13110
 10 Cu    0.00746   -0.00017    0.00887
 11 Cu   -0.02565   -0.04475   -0.04943
 12 Cu    0.08542   -0.03114   -0.01331
 13 Cu    0.00695    0.09685    0.00906
 14 Cu   -0.00272   -0.01475    0.02213
 15 Cu   -0.00644   -0.00629    0.07515
 16 Cu    0.03787    0.06904    0.06924
 17 Cu    0.04560   -0.00122   -0.01029
 18 Cu    0.00427   -0.00756   -0.01105
 19 Cu   -0.03096    0.03276    0.05240
 20 Cu   -0.03046    0.01495    0.03911
 21 Cu    0.11824    0.08027   -0.07334
 22 Cu   -0.00641    0.00345    0.01398
 23 Cu    0.01841   -0.04145   -0.05515
 24 Cu   -0.07534    0.01103   -0.00284
 25 Cu    0.06839   -0.00065    0.00744
 26 Cu   -0.01232   -0.00609    0.00367
 27 Cu    0.03412    0.01447   -0.03259
 28 Cu    0.00656   -0.00163    0.10959
 29 Cu   -0.01056    0.00425    0.01647
 30 Cu   -0.00246   -0.00573   -0.00558
 31 Cu    0.00361    0.06209   -0.01857
 32 Cu   -0.03842   -0.07179    0.07961
 33 Cu    0.00813    0.11484   -0.13663
 34 Cu   -0.00383    0.00141   -0.01232
 35 Cu    0.00767    0.03470   -0.09686
 36 N     0.03918    0.08380   -0.00518
 37 O     0.08365    0.02498   -0.00070
 38 C     0.01907   -0.20204    0.07029
 39 N    -0.24867   -0.20738   -0.00866
 40 H     0.00078   -0.11883    0.09277
 41 H    -0.05431   -0.06908   -0.02113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.577556    3.157718   17.589066    ( 0.0000,  0.0000,  0.0000)
  37 O      3.541660    1.642191   20.513665    ( 0.0000,  0.0000,  0.0000)
  38 C      3.101089    0.697745   19.960998    ( 0.0000,  0.0000,  0.0000)
  39 N      2.590355   -0.169870   19.264256    ( 0.0000,  0.0000,  0.0000)
  40 H      2.641987   -1.164907   19.412256    ( 0.0000,  0.0000,  0.0000)
  41 H      2.612247    3.254463   18.606045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.78   +inf  -154.318578    2      1      
iter:   2  13:27:43  -3.72  -3.71  -154.319035    2      1      
iter:   3  13:29:50  -4.36  -3.72  -154.319312    2      1      
iter:   4  13:31:57  -4.22  -3.69  -154.318331    3      1      
iter:   5  13:34:04  -5.14  -3.80  -154.318052    3      1      
iter:   6  13:36:10  -5.06  -3.96  -154.317978    3      1      
iter:   7  13:38:17  -5.13  -3.96  -154.318043    3      1      
iter:   8  13:40:24  -5.42  -4.04  -154.318115    2      1      
iter:   9  13:42:31  -5.59  -4.14  -154.317892    3      1      
iter:  10  13:44:38  -6.48  -4.41  -154.317892    2      1      
iter:  11  13:46:44  -5.77  -4.42  -154.317796    2      1      
iter:  12  13:48:51  -5.82  -4.59  -154.317808    2      1      
iter:  13  13:50:58  -6.95  -4.54  -154.317807    2      1      
iter:  14  13:53:05  -6.29  -4.61  -154.317835    2      1      
iter:  15  13:55:11  -6.69  -4.62  -154.317855    2      1      
iter:  16  13:57:14  -6.73  -4.57  -154.317825    3      1      
iter:  17  13:59:17  -7.44  -5.16  -154.317823    2      1      

Converged after 17 iterations.

Dipole moment: (-12.247655, -4.697677, 0.223183) |e|*Ang

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

Kinetic:       -451.005498
Potential:     +327.925794
External:        +0.000000
XC:             -37.939059
Entropy (-ST):   -0.327780
Local:           +6.864831
--------------------------
Free energy:   -154.481713
Extrapolated:  -154.317823

Fermi level: -4.38747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.12141    0.22208
  0   208     -4.69786    0.21268
  0   209     -4.69154    0.21208
  0   210     -4.64709    0.20680

  1   207     -4.72962    0.43039
  1   208     -4.49593    0.33216
  1   209     -4.43749    0.27667
  1   210     -4.12206    0.02921



Forces in eV/Ang:
  0 Cu   -0.00962    0.00847    0.04764
  1 Cu   -0.04244    0.01020   -0.15728
  2 Cu    0.01595    0.00764    0.00568
  3 Cu   -0.02247    0.01298   -0.00716
  4 Cu   -0.04443    0.05959   -0.00715
  5 Cu    0.04364   -0.10062   -0.12060
  6 Cu   -0.00099    0.00129    0.00142
  7 Cu    0.00632    0.00148    0.02962
  8 Cu    0.06977   -0.06068   -0.00540
  9 Cu   -0.08509    0.09807   -0.13078
 10 Cu    0.00708    0.00022    0.00820
 11 Cu   -0.02500   -0.04561   -0.05056
 12 Cu    0.08571   -0.03137   -0.01187
 13 Cu    0.00746    0.09676    0.00947
 14 Cu   -0.00251   -0.01450    0.02228
 15 Cu   -0.00424   -0.00453    0.07335
 16 Cu    0.03786    0.06900    0.07076
 17 Cu    0.04573   -0.00113   -0.00996
 18 Cu    0.00393   -0.00753   -0.01100
 19 Cu   -0.02838    0.03461    0.05491
 20 Cu   -0.03059    0.01534    0.04062
 21 Cu    0.11833    0.08068   -0.07277
 22 Cu   -0.00498    0.00389    0.01378
 23 Cu    0.01915   -0.04092   -0.05567
 24 Cu   -0.07537    0.01100   -0.00109
 25 Cu    0.06804   -0.00074    0.00770
 26 Cu   -0.01172   -0.00688    0.00406
 27 Cu    0.03339    0.01582   -0.03180
 28 Cu    0.00691   -0.00181    0.11094
 29 Cu   -0.01041    0.00375    0.01692
 30 Cu   -0.00270   -0.00620   -0.00606
 31 Cu    0.00457    0.05964   -0.01902
 32 Cu   -0.03835   -0.07135    0.08106
 33 Cu    0.00764    0.11507   -0.13614
 34 Cu   -0.00470    0.00251   -0.01249
 35 Cu    0.00647    0.03811   -0.10186
 36 N     0.03228    0.07604   -0.00488
 37 O    -0.03193    0.08984    0.07044
 38 C     0.02608   -0.20514    0.04831
 39 N    -0.23918   -0.17329    0.01419
 40 H     0.01343   -0.13506    0.10196
 41 H    -0.05816   -0.07866   -0.01732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.577876    3.158080   17.588930    ( 0.0000,  0.0000,  0.0000)
  37 O      3.524201    1.652003   20.521636    ( 0.0000,  0.0000,  0.0000)
  38 C      3.093114    0.703588   19.967392    ( 0.0000,  0.0000,  0.0000)
  39 N      2.589849   -0.166723   19.267274    ( 0.0000,  0.0000,  0.0000)
  40 H      2.648750   -1.161769   19.408144    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614875    3.257184   18.605624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:43  -2.77   +inf  -154.317454    3      1      
iter:   2  14:14:50  -3.70  -3.57  -154.317696    2      1      
iter:   3  14:16:57  -4.35  -3.69  -154.317650    2      1      
iter:   4  14:19:04  -4.44  -3.75  -154.316911    3      1      
iter:   5  14:21:11  -5.04  -3.86  -154.316907    2      1      
iter:   6  14:23:18  -5.65  -3.86  -154.316855    3      1      
iter:   7  14:25:25  -4.95  -3.99  -154.316830    3      1      
iter:   8  14:27:31  -5.71  -4.11  -154.316703    3      1      
iter:   9  14:29:38  -5.91  -4.34  -154.316672    2      1      
iter:  10  14:31:46  -6.43  -4.50  -154.316655    2      1      
iter:  11  14:33:52  -5.82  -4.51  -154.316643    2      1      
iter:  12  14:35:59  -6.33  -4.60  -154.316662    2      1      
iter:  13  14:38:07  -6.71  -4.60  -154.316673    2      1      
iter:  14  14:40:14  -6.87  -4.64  -154.316665    2      1      
iter:  15  14:42:21  -6.61  -4.80  -154.316661    2      1      
iter:  16  14:44:29  -6.78  -4.95  -154.316658    2      1      
iter:  17  14:46:36  -7.01  -5.08  -154.316660    2      1      
iter:  18  14:48:43  -7.73  -5.14  -154.316658    2      1      

Converged after 18 iterations.

Dipole moment: (-12.193700, -4.782467, 0.219537) |e|*Ang

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

Kinetic:       -451.133267
Potential:     +328.038283
External:        +0.000000
XC:             -37.913353
Entropy (-ST):   -0.327753
Local:           +6.855556
--------------------------
Free energy:   -154.480534
Extrapolated:  -154.316658

Fermi level: -4.39163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.12547    0.22208
  0   208     -4.70194    0.21267
  0   209     -4.69578    0.21209
  0   210     -4.65158    0.20685

  1   207     -4.73387    0.43040
  1   208     -4.50037    0.33240
  1   209     -4.44149    0.27651
  1   210     -4.12606    0.02917



Forces in eV/Ang:
  0 Cu   -0.00926    0.00777    0.04732
  1 Cu   -0.04242    0.00984   -0.15824
  2 Cu    0.01518    0.00791    0.00638
  3 Cu   -0.02334    0.01405   -0.00748
  4 Cu   -0.04480    0.05990   -0.00732
  5 Cu    0.04324   -0.10054   -0.12108
  6 Cu   -0.00032    0.00017    0.00127
  7 Cu    0.00680    0.00058    0.02950
  8 Cu    0.06981   -0.06032   -0.00585
  9 Cu   -0.08483    0.09825   -0.13197
 10 Cu    0.00664    0.00081    0.00778
 11 Cu   -0.02453   -0.04589   -0.04985
 12 Cu    0.08556   -0.03194   -0.01214
 13 Cu    0.00785    0.09644    0.00897
 14 Cu   -0.00243   -0.01437    0.02205
 15 Cu   -0.00342   -0.00359    0.07338
 16 Cu    0.03803    0.06882    0.07048
 17 Cu    0.04592   -0.00109   -0.01079
 18 Cu    0.00336   -0.00742   -0.01072
 19 Cu   -0.02657    0.03656    0.05765
 20 Cu   -0.03111    0.01583    0.04038
 21 Cu    0.11819    0.08124   -0.07315
 22 Cu   -0.00369    0.00424    0.01316
 23 Cu    0.01943   -0.04115   -0.05547
 24 Cu   -0.07554    0.01081   -0.00113
 25 Cu    0.06761   -0.00085    0.00748
 26 Cu   -0.01098   -0.00769    0.00400
 27 Cu    0.03347    0.01637   -0.03075
 28 Cu    0.00707   -0.00160    0.11067
 29 Cu   -0.01023    0.00337    0.01609
 30 Cu   -0.00302   -0.00667   -0.00615
 31 Cu    0.00528    0.05830   -0.01888
 32 Cu   -0.03785   -0.07108    0.08065
 33 Cu    0.00755    0.11528   -0.13737
 34 Cu   -0.00555    0.00354   -0.01252
 35 Cu    0.00572    0.04084   -0.10617
 36 N     0.02369    0.06934   -0.00353
 37 O    -0.11404   -0.06572    0.00130
 38 C     0.03034   -0.24289    0.00985
 39 N    -0.20154   -0.10262    0.06272
 40 H     0.03173   -0.15442    0.10900
 41 H    -0.06158   -0.08764   -0.01558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.578138    3.158387   17.588836    ( 0.0000,  0.0000,  0.0000)
  37 O      3.506512    1.660437   20.528763    ( 0.0000,  0.0000,  0.0000)
  38 C      3.085363    0.708879   19.973636    ( 0.0000,  0.0000,  0.0000)
  39 N      2.589489   -0.163285   19.270548    ( 0.0000,  0.0000,  0.0000)
  40 H      2.655568   -1.158608   19.404492    ( 0.0000,  0.0000,  0.0000)
  41 H      2.617459    3.259669   18.605227    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:58:01  -2.80   +inf  -154.316490    3      1      
iter:   2  15:00:08  -3.73  -3.73  -154.316966    2      1      
iter:   3  15:02:15  -4.38  -3.81  -154.317105    2      1      
iter:   4  15:04:22  -4.78  -3.78  -154.316725    3      1      
iter:   5  15:06:29  -4.71  -3.84  -154.316300    3      1      
iter:   6  15:08:36  -5.30  -4.12  -154.316290    2      1      
iter:   7  15:10:43  -5.59  -4.14  -154.316226    2      1      
iter:   8  15:12:50  -5.31  -4.18  -154.316193    3      1      
iter:   9  15:14:56  -5.90  -4.31  -154.316197    2      1      
iter:  10  15:17:03  -6.48  -4.47  -154.316201    2      1      
iter:  11  15:19:11  -6.44  -4.47  -154.316195    2      1      
iter:  12  15:21:18  -5.99  -4.55  -154.316247    2      1      
iter:  13  15:23:25  -6.35  -4.63  -154.316268    2      1      
iter:  14  15:25:31  -6.54  -4.60  -154.316212    2      1      
iter:  15  15:27:38  -7.45  -4.89  -154.316211    2      1      

Converged after 15 iterations.

Dipole moment: (-12.127387, -4.887991, 0.216163) |e|*Ang

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

Kinetic:       -450.951984
Potential:     +327.896964
External:        +0.000000
XC:             -37.941752
Entropy (-ST):   -0.327716
Local:           +6.844420
--------------------------
Free energy:   -154.480069
Extrapolated:  -154.316211

Fermi level: -4.39491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.12866    0.22208
  0   208     -4.70505    0.21266
  0   209     -4.69915    0.21210
  0   210     -4.65517    0.20690

  1   207     -4.73723    0.43041
  1   208     -4.50393    0.33262
  1   209     -4.44458    0.27630
  1   210     -4.12920    0.02913



Forces in eV/Ang:
  0 Cu   -0.00888    0.00703    0.04790
  1 Cu   -0.04226    0.00954   -0.15735
  2 Cu    0.01398    0.00837    0.00582
  3 Cu   -0.02409    0.01573   -0.00616
  4 Cu   -0.04517    0.06028   -0.00641
  5 Cu    0.04286   -0.10033   -0.11958
  6 Cu    0.00038   -0.00156   -0.00039
  7 Cu    0.00835   -0.00044    0.02887
  8 Cu    0.07000   -0.05986   -0.00559
  9 Cu   -0.08449    0.09844   -0.13142
 10 Cu    0.00618    0.00149    0.00555
 11 Cu   -0.02515   -0.04653   -0.04860
 12 Cu    0.08547   -0.03263   -0.01158
 13 Cu    0.00833    0.09614    0.01045
 14 Cu   -0.00198   -0.01374    0.02085
 15 Cu   -0.00423   -0.00202    0.07117
 16 Cu    0.03820    0.06862    0.07099
 17 Cu    0.04622   -0.00106   -0.00967
 18 Cu    0.00295   -0.00743   -0.01132
 19 Cu   -0.02586    0.03806    0.06153
 20 Cu   -0.03167    0.01644    0.04109
 21 Cu    0.11802    0.08190   -0.07156
 22 Cu   -0.00181    0.00496    0.01130
 23 Cu    0.02062   -0.04266   -0.05618
 24 Cu   -0.07586    0.01057   -0.00009
 25 Cu    0.06694   -0.00102    0.00911
 26 Cu   -0.01018   -0.00868    0.00281
 27 Cu    0.03521    0.01635   -0.03317
 28 Cu    0.00728   -0.00150    0.11122
 29 Cu   -0.01012    0.00286    0.01717
 30 Cu   -0.00355   -0.00781   -0.00719
 31 Cu    0.00477    0.05943   -0.02037
 32 Cu   -0.03739   -0.07071    0.08109
 33 Cu    0.00731    0.11546   -0.13685
 34 Cu   -0.00694    0.00493   -0.01384
 35 Cu    0.00541    0.04269   -0.10858
 36 N     0.01761    0.06521   -0.00079
 37 O    -0.15600    0.07008    0.02492
 38 C     0.02507   -0.29678   -0.03448
 39 N    -0.20762   -0.10611    0.08858
 40 H     0.03544   -0.15745    0.12140
 41 H    -0.06475   -0.09466   -0.01395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.578362    3.158845   17.588894    ( 0.0000,  0.0000,  0.0000)
  37 O      3.487386    1.671444   20.535865    ( 0.0000,  0.0000,  0.0000)
  38 C      3.077278    0.713282   19.979993    ( 0.0000,  0.0000,  0.0000)
  39 N      2.588564   -0.161012   19.274557    ( 0.0000,  0.0000,  0.0000)
  40 H      2.662447   -1.156708   19.401168    ( 0.0000,  0.0000,  0.0000)
  41 H      2.619506    3.261959   18.604965    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.72   +inf  -154.320737    3      1      
iter:   2  15:45:13  -3.65  -3.49  -154.320696    2      1      
iter:   3  15:47:20  -4.28  -3.62  -154.320351    3      1      
iter:   4  15:49:27  -4.31  -3.70  -154.319525    3      1      
iter:   5  15:51:34  -5.06  -3.79  -154.319551    2      1      
iter:   6  15:53:41  -5.39  -3.79  -154.319591    2      1      
iter:   7  15:55:48  -4.76  -3.78  -154.319912    2      1      
iter:   8  15:57:55  -5.20  -3.82  -154.320049    2      1      
iter:   9  16:00:02  -4.95  -3.76  -154.319361    3      1      
iter:  10  16:02:09  -5.13  -3.77  -154.319162    3      1      
iter:  11  16:04:16  -5.38  -3.76  -154.319003    3      1      
iter:  12  16:06:22  -5.15  -3.94  -154.319058    2      1      
iter:  13  16:08:29  -6.17  -4.09  -154.319030    2      1      
iter:  14  16:10:35  -6.01  -4.13  -154.319025    2      1      
iter:  15  16:12:42  -5.82  -4.15  -154.319069    3      1      
iter:  16  16:14:49  -6.14  -4.21  -154.319007    3      1      
iter:  17  16:16:56  -6.56  -4.38  -154.318983    2      1      
iter:  18  16:18:58  -5.82  -4.40  -154.318932    2      1      
iter:  19  16:21:01  -6.21  -4.63  -154.318933    2      1      
iter:  20  16:23:03  -7.09  -4.76  -154.318932    2      1      
iter:  21  16:25:04  -7.56  -4.79  -154.318929    2      1      

Converged after 21 iterations.

Dipole moment: (-12.085184, -4.954127, 0.209333) |e|*Ang

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

Kinetic:       -451.324381
Potential:     +328.229461
External:        +0.000000
XC:             -37.880781
Entropy (-ST):   -0.327743
Local:           +6.820643
--------------------------
Free energy:   -154.482800
Extrapolated:  -154.318929

Fermi level: -4.40209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.13611    0.22208
  0   208     -4.71246    0.21268
  0   209     -4.70626    0.21209
  0   210     -4.66271    0.20695

  1   207     -4.74448    0.43042
  1   208     -4.51130    0.33279
  1   209     -4.45164    0.27618
  1   210     -4.13649    0.02916



Forces in eV/Ang:
  0 Cu   -0.00978    0.00855    0.04835
  1 Cu   -0.04252    0.01105   -0.15826
  2 Cu    0.01743    0.00812    0.00740
  3 Cu   -0.02073    0.01375   -0.00583
  4 Cu   -0.04434    0.05958   -0.00566
  5 Cu    0.04416   -0.10098   -0.12169
  6 Cu   -0.00144    0.00183    0.00220
  7 Cu    0.00639    0.00130    0.03327
  8 Cu    0.06992   -0.06070   -0.00552
  9 Cu   -0.08507    0.09781   -0.13079
 10 Cu    0.00734   -0.00025    0.00895
 11 Cu   -0.02376   -0.04462   -0.04886
 12 Cu    0.08572   -0.03141   -0.01148
 13 Cu    0.00699    0.09754    0.00933
 14 Cu   -0.00324   -0.01418    0.02256
 15 Cu   -0.00357   -0.00330    0.06996
 16 Cu    0.03772    0.06903    0.07208
 17 Cu    0.04532   -0.00098   -0.01079
 18 Cu    0.00379   -0.00822   -0.01122
 19 Cu   -0.02281    0.03806    0.06382
 20 Cu   -0.03058    0.01515    0.04124
 21 Cu    0.11887    0.07964   -0.07323
 22 Cu   -0.00562    0.00350    0.01351
 23 Cu    0.01748   -0.03967   -0.05456
 24 Cu   -0.07529    0.01111   -0.00028
 25 Cu    0.06849   -0.00026    0.00695
 26 Cu   -0.01220   -0.00621    0.00495
 27 Cu    0.03142    0.01679   -0.02607
 28 Cu    0.00692   -0.00180    0.11160
 29 Cu   -0.01062    0.00356    0.01680
 30 Cu   -0.00242   -0.00621   -0.00519
 31 Cu    0.00604    0.05691   -0.01730
 32 Cu   -0.03833   -0.07133    0.08143
 33 Cu    0.00722    0.11458   -0.13639
 34 Cu   -0.00400    0.00203   -0.01212
 35 Cu    0.00662    0.04651   -0.11264
 36 N     0.01506    0.05674   -0.01143
 37 O    -0.29902   -0.07802   -0.01840
 38 C     0.05521   -0.17334    0.00945
 39 N    -0.15989   -0.11556    0.09279
 40 H     0.04723   -0.14947    0.12248
 41 H    -0.06486   -0.09902   -0.00979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.578650    3.159210   17.588848    ( 0.0000,  0.0000,  0.0000)
  37 O      3.468017    1.681256   20.542808    ( 0.0000,  0.0000,  0.0000)
  38 C      3.069503    0.718090   19.986340    ( 0.0000,  0.0000,  0.0000)
  39 N      2.588172   -0.158772   19.278682    ( 0.0000,  0.0000,  0.0000)
  40 H      2.669612   -1.154733   19.398479    ( 0.0000,  0.0000,  0.0000)
  41 H      2.621770    3.264036   18.604732    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:30:23  -2.73   +inf  -154.323690    2      1      
iter:   2  16:32:30  -3.66  -3.56  -154.323874    2      1      
iter:   3  16:34:37  -4.30  -3.67  -154.323846    2      1      
iter:   4  16:36:44  -4.44  -3.71  -154.322963    3      1      
iter:   5  16:38:51  -4.48  -3.82  -154.323078    3      1      
iter:   6  16:40:58  -4.81  -3.89  -154.322732    3      1      
iter:   7  16:43:05  -4.72  -4.07  -154.323167    3      1      
iter:   8  16:45:12  -5.29  -4.06  -154.322676    3      1      
iter:   9  16:47:19  -5.59  -4.32  -154.322549    2      1      
iter:  10  16:49:26  -6.15  -4.45  -154.322539    2      1      
iter:  11  16:51:32  -6.21  -4.50  -154.322524    2      1      
iter:  12  16:53:39  -5.98  -4.66  -154.322545    2      1      
iter:  13  16:55:46  -6.04  -4.56  -154.322592    3      1      
iter:  14  16:57:53  -7.09  -4.52  -154.322581    2      1      
iter:  15  17:00:00  -6.57  -4.58  -154.322554    2      1      
iter:  16  17:02:07  -6.41  -4.72  -154.322537    2      1      
iter:  17  17:04:10  -6.96  -4.84  -154.322534    2      1      
iter:  18  17:06:13  -7.38  -4.88  -154.322534    2      1      
iter:  19  17:08:16  -7.21  -4.96  -154.322536    2      1      
iter:  20  17:10:18  -8.00  -5.11  -154.322534    2      1      

Converged after 20 iterations.

Dipole moment: (-12.040711, -5.021719, 0.205683) |e|*Ang

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

Kinetic:       -451.435364
Potential:     +328.338307
External:        +0.000000
XC:             -37.861327
Entropy (-ST):   -0.327711
Local:           +6.799705
--------------------------
Free energy:   -154.486390
Extrapolated:  -154.322534

Fermi level: -4.40626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.14027    0.22208
  0   208     -4.71647    0.21266
  0   209     -4.71046    0.21210
  0   210     -4.66719    0.20699

  1   207     -4.74870    0.43043
  1   208     -4.51572    0.33300
  1   209     -4.45565    0.27601
  1   210     -4.14055    0.02913



Forces in eV/Ang:
  0 Cu   -0.00967    0.00858    0.04826
  1 Cu   -0.04254    0.01032   -0.15753
  2 Cu    0.01635    0.00803    0.00639
  3 Cu   -0.01999    0.01362   -0.00617
  4 Cu   -0.04448    0.05949   -0.00659
  5 Cu    0.04334   -0.10090   -0.12106
  6 Cu   -0.00101    0.00093    0.00115
  7 Cu    0.00707    0.00194    0.03032
  8 Cu    0.06996   -0.06074   -0.00488
  9 Cu   -0.08506    0.09799   -0.13048
 10 Cu    0.00664    0.00009    0.00799
 11 Cu   -0.02312   -0.04375   -0.04690
 12 Cu    0.08580   -0.03132   -0.01137
 13 Cu    0.00761    0.09712    0.00941
 14 Cu   -0.00305   -0.01443    0.02156
 15 Cu   -0.00363   -0.00318    0.07001
 16 Cu    0.03776    0.06901    0.07122
 17 Cu    0.04579   -0.00108   -0.01010
 18 Cu    0.00300   -0.00822   -0.01163
 19 Cu   -0.01923    0.03965    0.06719
 20 Cu   -0.03064    0.01528    0.04110
 21 Cu    0.11867    0.08063   -0.07273
 22 Cu   -0.00452    0.00393    0.01301
 23 Cu    0.01707   -0.03930   -0.05381
 24 Cu   -0.07528    0.01122   -0.00062
 25 Cu    0.06799   -0.00047    0.00730
 26 Cu   -0.01133   -0.00715    0.00347
 27 Cu    0.03053    0.01611   -0.02800
 28 Cu    0.00704   -0.00192    0.11133
 29 Cu   -0.01027    0.00322    0.01701
 30 Cu   -0.00203   -0.00629   -0.00617
 31 Cu    0.00454    0.05733   -0.01820
 32 Cu   -0.03841   -0.07135    0.08128
 33 Cu    0.00722    0.11505   -0.13579
 34 Cu   -0.00470    0.00361   -0.01334
 35 Cu    0.00672    0.04808   -0.11529
 36 N     0.01292    0.05481   -0.00478
 37 O    -0.34287   -0.09524    0.00057
 38 C     0.02563   -0.18153    0.00095
 39 N    -0.10845   -0.13982    0.09043
 40 H     0.04890   -0.14047    0.12430
 41 H    -0.06468   -0.10062   -0.01477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.578974    3.159752   17.588956    ( 0.0000,  0.0000,  0.0000)
  37 O      3.446281    1.690868   20.550793    ( 0.0000,  0.0000,  0.0000)
  38 C      3.061607    0.721939   19.992518    ( 0.0000,  0.0000,  0.0000)
  39 N      2.588302   -0.157410   19.282948    ( 0.0000,  0.0000,  0.0000)
  40 H      2.677521   -1.152544   19.397018    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624398    3.265543   18.604450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:37  -2.67   +inf  -154.326189    3      1      
iter:   2  17:17:44  -3.61  -3.70  -154.326825    2      1      
iter:   3  17:19:52  -4.24  -3.75  -154.327084    2      1      
iter:   4  17:21:59  -4.40  -3.71  -154.326032    3      1      
iter:   5  17:24:06  -4.86  -3.84  -154.325907    2      1      
iter:   6  17:26:13  -5.57  -3.98  -154.325934    2      1      
iter:   7  17:28:21  -4.93  -3.97  -154.325784    3      1      
iter:   8  17:30:28  -5.16  -4.18  -154.325882    3      1      
iter:   9  17:32:36  -5.95  -4.25  -154.325845    2      1      
iter:  10  17:34:43  -6.11  -4.28  -154.325705    2      1      
iter:  11  17:36:51  -6.02  -4.42  -154.325676    2      1      
iter:  12  17:38:58  -5.82  -4.59  -154.325665    3      1      
iter:  13  17:41:06  -6.11  -4.57  -154.325681    2      1      
iter:  14  17:43:14  -6.63  -4.58  -154.325669    2      1      
iter:  15  17:45:21  -6.64  -4.68  -154.325667    2      1      
iter:  16  17:47:24  -6.71  -4.80  -154.325670    2      1      
iter:  17  17:49:28  -6.94  -4.96  -154.325675    2      1      
iter:  18  17:51:31  -7.18  -5.05  -154.325677    2      1      
iter:  19  17:53:34  -7.44  -5.12  -154.325672    2      1      

Converged after 19 iterations.

Dipole moment: (-12.015429, -5.057845, 0.200655) |e|*Ang

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

Kinetic:       -451.491574
Potential:     +328.400799
External:        +0.000000
XC:             -37.852518
Entropy (-ST):   -0.327674
Local:           +6.781457
--------------------------
Free energy:   -154.489509
Extrapolated:  -154.325672

Fermi level: -4.41149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.14548    0.22208
  0   208     -4.72158    0.21265
  0   209     -4.71576    0.21210
  0   210     -4.67279    0.20704

  1   207     -4.75402    0.43044
  1   208     -4.52126    0.33326
  1   209     -4.46075    0.27587
  1   210     -4.14570    0.02911



Forces in eV/Ang:
  0 Cu   -0.00893    0.00728    0.04887
  1 Cu   -0.04232    0.00952   -0.15753
  2 Cu    0.01534    0.00815    0.00667
  3 Cu   -0.02185    0.01507   -0.00637
  4 Cu   -0.04494    0.06017   -0.00573
  5 Cu    0.04294   -0.10041   -0.12039
  6 Cu   -0.00008   -0.00023    0.00028
  7 Cu    0.00740    0.00034    0.03005
  8 Cu    0.07008   -0.05989   -0.00446
  9 Cu   -0.08479    0.09832   -0.13088
 10 Cu    0.00619    0.00082    0.00652
 11 Cu   -0.02305   -0.04443   -0.04634
 12 Cu    0.08551   -0.03239   -0.01076
 13 Cu    0.00787    0.09634    0.00998
 14 Cu   -0.00286   -0.01425    0.02106
 15 Cu   -0.00233   -0.00223    0.06746
 16 Cu    0.03817    0.06870    0.07187
 17 Cu    0.04605   -0.00083   -0.00993
 18 Cu    0.00261   -0.00775   -0.01157
 19 Cu   -0.01621    0.04234    0.07070
 20 Cu   -0.03156    0.01625    0.04188
 21 Cu    0.11829    0.08121   -0.07196
 22 Cu   -0.00271    0.00437    0.01197
 23 Cu    0.01832   -0.03929   -0.05392
 24 Cu   -0.07570    0.01060    0.00064
 25 Cu    0.06751   -0.00086    0.00820
 26 Cu   -0.01049   -0.00849    0.00348
 27 Cu    0.03086    0.01650   -0.02859
 28 Cu    0.00709   -0.00160    0.11189
 29 Cu   -0.01013    0.00315    0.01712
 30 Cu   -0.00282   -0.00666   -0.00679
 31 Cu    0.00419    0.05679   -0.01863
 32 Cu   -0.03764   -0.07085    0.08181
 33 Cu    0.00727    0.11531   -0.13622
 34 Cu   -0.00598    0.00463   -0.01402
 35 Cu    0.00561    0.05013   -0.11722
 36 N     0.00576    0.04532   -0.01596
 37 O    -0.19659   -0.22413   -0.06950
 38 C     0.03990   -0.08572    0.02471
 39 N    -0.08700   -0.14020    0.09272
 40 H     0.04568   -0.17434    0.12864
 41 H    -0.06439   -0.10374   -0.00695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    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      2.579272    3.160353   17.588938    ( 0.0000,  0.0000,  0.0000)
  37 O      3.424702    1.699662   20.557895    ( 0.0000,  0.0000,  0.0000)
  38 C      3.052482    0.726065   19.998761    ( 0.0000,  0.0000,  0.0000)
  39 N      2.588254   -0.156209   19.287596    ( 0.0000,  0.0000,  0.0000)
  40 H      2.685146   -1.151070   19.395183    ( 0.0000,  0.0000,  0.0000)
  41 H      2.626543    3.266804   18.604226    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:02:51  -2.69   +inf  -154.325927    3      1      
iter:   2  18:04:58  -3.62  -3.74  -154.326597    2      1      
iter:   3  18:07:05  -4.24  -3.74  -154.326998    2      1      
iter:   4  18:09:12  -4.28  -3.69  -154.325980    3      1      
iter:   5  18:11:19  -4.84  -3.84  -154.325784    2      1      
iter:   6  18:13:26  -5.15  -3.94  -154.325629    2      1      
iter:   7  18:15:33  -5.12  -4.06  -154.325576    3      1      
iter:   8  18:17:40  -5.29  -4.05  -154.325525    3      1      
iter:   9  18:19:46  -6.13  -4.36  -154.325499    2      1      
iter:  10  18:21:53  -6.86  -4.43  -154.325498    2      1      
iter:  11  18:24:00  -6.50  -4.44  -154.325495    2      1      
iter:  12  18:26:07  -5.70  -4.58  -154.325598    2      1      
