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

User:   hao@node488.cluster
Date:   Sun Jun 27 16:27:07 2021
Arch:   x86_64
Pid:    45116
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: 87.45 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                    
                  C                       
               N      H                   
               H      N                   
          Cu    Cu     Cu                 
            Cu    Cu     Cu               
           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              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579844    3.157466   17.586480    ( 0.0000,  0.0000,  0.0000)
  37 O      2.559739    1.890937   20.981097    ( 0.0000,  0.0000,  0.0000)
  38 C      1.574607    1.377315   20.579525    ( 0.0000,  0.0000,  0.0000)
  39 N      0.507246    0.862256   20.282117    ( 0.0000,  0.0000,  0.0000)
  40 H      0.353486    0.520137   19.332008    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630727    3.196117   18.606878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:29:53  +1.05   +inf  -186.030828    4      1      
iter:   2  16:31:59  -0.31  -1.20  -182.731332    34     1      
iter:   3  16:34:07  -0.95  -1.20  -171.935793    31     1      
iter:   4  16:36:14  -0.31  -1.28  -155.637219    35     1      
iter:   5  16:38:22  -1.36  -1.62  -155.734611    5      1      
iter:   6  16:40:29  -1.76  -1.64  -155.564066    35     1      
iter:   7  16:42:36  -1.29  -1.71  -155.084327    34     1      
iter:   8  16:44:44  -2.22  -1.91  -154.943625    4      1      
iter:   9  16:46:51  -1.67  -1.91  -155.344971    3      1      
iter:  10  16:48:58  -1.49  -1.90  -154.922082    4      1      
iter:  11  16:51:04  -2.27  -2.19  -154.668874    4      1      
iter:  12  16:53:09  -2.12  -2.33  -154.643691    4      1      
iter:  13  16:55:15  -1.83  -2.26  -154.784571    4      1      
iter:  14  16:57:22  -2.63  -2.60  -154.808027    3      1      
iter:  15  16:59:29  -2.97  -2.65  -154.581690    3      1      
iter:  16  17:01:36  -2.77  -2.73  -154.523082    4      1      
iter:  17  17:03:44  -3.27  -2.79  -154.478134    3      1      
iter:  18  17:05:51  -3.03  -2.83  -154.483412    4      1      
iter:  19  17:07:59  -4.06  -2.75  -154.470649    3      1      
iter:  20  17:10:06  -3.55  -2.84  -154.456006    4      1      
iter:  21  17:12:13  -3.17  -2.93  -154.464862    3      1      
iter:  22  17:14:19  -3.55  -3.06  -154.458488    4      1      
iter:  23  17:16:25  -3.93  -3.11  -154.455516    3      1      
iter:  24  17:18:30  -4.56  -3.35  -154.451411    3      1      
iter:  25  17:20:36  -4.07  -3.38  -154.445116    3      1      
iter:  26  17:22:43  -4.08  -3.41  -154.445542    3      1      
iter:  27  17:24:51  -4.43  -3.49  -154.445162    3      1      
iter:  28  17:26:58  -5.05  -3.60  -154.445422    3      1      
iter:  29  17:29:05  -5.48  -3.62  -154.445358    3      1      
iter:  30  17:31:13  -5.30  -3.66  -154.445287    2      1      
iter:  31  17:33:19  -5.68  -3.74  -154.445109    3      1      
iter:  32  17:35:25  -5.59  -3.80  -154.444890    2      1      
iter:  33  17:37:31  -5.17  -3.88  -154.444831    2      1      
iter:  34  17:39:37  -6.17  -4.11  -154.444844    2      1      
iter:  35  17:41:44  -6.04  -4.12  -154.444820    3      1      
iter:  36  17:43:51  -6.24  -4.29  -154.444794    3      1      
iter:  37  17:45:59  -6.49  -4.34  -154.444745    2      1      
iter:  38  17:48:06  -6.66  -4.51  -154.444721    2      1      
iter:  39  17:50:13  -7.41  -4.59  -154.444723    2      1      

Converged after 39 iterations.

Dipole moment: (-9.320876, -12.084683, -0.379733) |e|*Ang

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

Kinetic:       -451.458471
Potential:     +328.084692
External:        +0.000000
XC:             -37.639415
Entropy (-ST):   -0.327004
Local:           +6.731972
--------------------------
Free energy:   -154.608225
Extrapolated:  -154.444723

Fermi level: -5.04058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78500    0.22209
  0   208     -5.36014    0.21348
  0   209     -5.33864    0.21149
  0   210     -5.31625    0.20895

  1   207     -5.37905    0.42988
  1   208     -5.15148    0.33420
  1   209     -5.08563    0.27145
  1   210     -4.77706    0.02974



Forces in eV/Ang:
  0 Cu   -0.00665    0.00784    0.05140
  1 Cu   -0.04251    0.01011   -0.15392
  2 Cu    0.01264    0.01169   -0.00149
  3 Cu    0.00534   -0.00028   -0.01853
  4 Cu   -0.04348    0.05828   -0.00224
  5 Cu    0.04295   -0.09806   -0.12871
  6 Cu   -0.00177   -0.00010    0.01310
  7 Cu    0.01298   -0.01684    0.02157
  8 Cu    0.07136   -0.05643   -0.00220
  9 Cu   -0.08332    0.09670   -0.13364
 10 Cu    0.00530   -0.00597   -0.00666
 11 Cu   -0.01323    0.00972    0.01754
 12 Cu    0.08367   -0.03152   -0.00612
 13 Cu    0.00837    0.09695    0.01098
 14 Cu   -0.00249   -0.00840   -0.00081
 15 Cu   -0.01181   -0.00481    0.00919
 16 Cu    0.03906    0.06491    0.07435
 17 Cu    0.04593    0.00455   -0.01405
 18 Cu   -0.00207   -0.00573   -0.00146
 19 Cu    0.00982   -0.00530    0.07361
 20 Cu   -0.03351    0.01801    0.04094
 21 Cu    0.12019    0.07745   -0.08266
 22 Cu    0.00315    0.00110    0.01197
 23 Cu    0.00461    0.00085   -0.00216
 24 Cu   -0.07591    0.01073    0.00316
 25 Cu    0.06730   -0.00125    0.00172
 26 Cu   -0.00677   -0.01045    0.00557
 27 Cu    0.01007    0.00899    0.00958
 28 Cu    0.00467   -0.00377    0.11497
 29 Cu   -0.01017    0.00369    0.01125
 30 Cu    0.00186   -0.00331   -0.00000
 31 Cu   -0.01568    0.01206    0.00502
 32 Cu   -0.03712   -0.07001    0.07900
 33 Cu    0.00399    0.11207   -0.14162
 34 Cu   -0.00920    0.00137   -0.01209
 35 Cu    0.01176    0.02952   -0.05262
 36 N    -0.00324   -0.00641    0.00276
 37 O    -0.14613    0.05635    0.04995
 38 C     0.25489    0.11800    0.03924
 39 N    -0.24756   -0.40229   -0.18193
 40 H    -0.06310    0.03775    0.17086
 41 H     0.00067    0.00312    0.00005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579798    3.157373   17.586520    ( 0.0000,  0.0000,  0.0000)
  37 O      2.557829    1.891434   20.981686    ( 0.0000,  0.0000,  0.0000)
  38 C      1.578382    1.378775   20.580006    ( 0.0000,  0.0000,  0.0000)
  39 N      0.503804    0.856372   20.279497    ( 0.0000,  0.0000,  0.0000)
  40 H      0.352601    0.520589   19.334439    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630735    3.196148   18.606879    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:08:56  -3.44   +inf  -154.449847    3      1      
iter:   2  18:11:01  -4.34  -3.47  -154.448770    2      1      
iter:   3  18:13:07  -4.36  -3.55  -154.445652    3      1      
iter:   4  18:15:13  -4.41  -3.58  -154.444496    3      1      
iter:   5  18:17:20  -5.36  -3.77  -154.444599    2      1      
iter:   6  18:19:25  -4.98  -3.75  -154.444186    3      1      
iter:   7  18:21:30  -4.72  -3.99  -154.444817    3      1      
iter:   8  18:23:35  -5.36  -3.76  -154.444845    2      1      
iter:   9  18:25:42  -5.30  -3.78  -154.444231    3      1      
iter:  10  18:27:48  -5.37  -4.07  -154.444069    3      1      
iter:  11  18:29:54  -5.78  -4.33  -154.443993    2      1      
iter:  12  18:32:00  -6.09  -4.30  -154.443930    2      1      
iter:  13  18:34:05  -6.45  -4.44  -154.443945    2      1      
iter:  14  18:36:10  -7.13  -4.54  -154.443949    2      1      
iter:  15  18:38:15  -6.60  -4.62  -154.443987    2      1      
iter:  16  18:40:20  -6.58  -4.66  -154.444005    2      1      
iter:  17  18:42:24  -7.30  -4.75  -154.443987    2      1      
iter:  18  18:44:29  -7.24  -4.86  -154.443960    2      1      
iter:  19  18:46:34  -7.68  -5.05  -154.443958    2      1      

Converged after 19 iterations.

Dipole moment: (-9.317526, -12.105093, -0.368027) |e|*Ang

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

Kinetic:       -452.350369
Potential:     +328.926069
External:        +0.000000
XC:             -37.584015
Entropy (-ST):   -0.326939
Local:           +6.727827
--------------------------
Free energy:   -154.607428
Extrapolated:  -154.443958

Fermi level: -5.02764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77176    0.22209
  0   208     -5.34671    0.21344
  0   209     -5.32574    0.21149
  0   210     -5.30340    0.20897

  1   207     -5.36617    0.42989
  1   208     -5.13857    0.33422
  1   209     -5.07273    0.27149
  1   210     -4.76401    0.02971



Forces in eV/Ang:
  0 Cu   -0.00674    0.00780    0.05043
  1 Cu   -0.04327    0.00995   -0.15165
  2 Cu    0.01254    0.01154   -0.00517
  3 Cu    0.00530   -0.00082   -0.01788
  4 Cu   -0.04351    0.05845   -0.00332
  5 Cu    0.04262   -0.09860   -0.12651
  6 Cu   -0.00165   -0.00166    0.00828
  7 Cu    0.01310   -0.01667    0.02255
  8 Cu    0.07097   -0.05668   -0.00330
  9 Cu   -0.08329    0.09671   -0.13073
 10 Cu    0.00358   -0.00514   -0.01101
 11 Cu   -0.01568    0.00878    0.01726
 12 Cu    0.08373   -0.03109   -0.00714
 13 Cu    0.00891    0.09663    0.01335
 14 Cu   -0.00259   -0.00663   -0.00163
 15 Cu   -0.01165   -0.00257    0.00824
 16 Cu    0.03919    0.06512    0.07340
 17 Cu    0.04570    0.00465   -0.01290
 18 Cu   -0.00036   -0.00653   -0.00216
 19 Cu    0.01205   -0.00337    0.07193
 20 Cu   -0.03304    0.01775    0.04006
 21 Cu    0.12054    0.07804   -0.08052
 22 Cu    0.00466    0.00171    0.00704
 23 Cu    0.00677   -0.00003   -0.00284
 24 Cu   -0.07599    0.01061    0.00206
 25 Cu    0.06740   -0.00130    0.00493
 26 Cu   -0.00674   -0.01047    0.00151
 27 Cu    0.01005    0.00834    0.01023
 28 Cu    0.00452   -0.00366    0.11384
 29 Cu   -0.00960    0.00331    0.01346
 30 Cu    0.00021   -0.00390   -0.00090
 31 Cu   -0.01815    0.01357    0.00370
 32 Cu   -0.03721   -0.07013    0.07797
 33 Cu    0.00373    0.11293   -0.13952
 34 Cu   -0.00901    0.00132   -0.01575
 35 Cu    0.01155    0.02577   -0.05260
 36 N    -0.00070   -0.00487   -0.00003
 37 O     0.21069    0.23720    0.20553
 38 C    -0.72457   -0.39895   -0.32104
 39 N     0.51112    0.15391    0.37801
 40 H    -0.07897   -0.05681   -0.12498
 41 H     0.00023    0.00623   -0.00175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579749    3.157240   17.586555    ( 0.0000,  0.0000,  0.0000)
  37 O      2.558480    1.894048   20.984219    ( 0.0000,  0.0000,  0.0000)
  38 C      1.574348    1.375736   20.577038    ( 0.0000,  0.0000,  0.0000)
  39 N      0.506131    0.852639   20.281072    ( 0.0000,  0.0000,  0.0000)
  40 H      0.351017    0.520322   19.335286    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630743    3.196226   18.606863    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:09  -3.49   +inf  -154.453629    3      1      
iter:   2  19:08:14  -4.35  -3.50  -154.452662    3      1      
iter:   3  19:10:19  -4.04  -3.55  -154.447841    3      1      
iter:   4  19:12:26  -4.98  -3.69  -154.447573    2      1      
iter:   5  19:14:32  -5.45  -3.88  -154.447557    2      1      
iter:   6  19:16:39  -5.51  -3.88  -154.447650    2      1      
iter:   7  19:18:45  -4.97  -3.80  -154.447118    3      1      
iter:   8  19:20:50  -5.62  -3.94  -154.447024    3      1      
iter:   9  19:22:54  -5.43  -4.05  -154.446938    3      1      
iter:  10  19:25:01  -5.62  -4.37  -154.446936    3      1      
iter:  11  19:27:07  -6.74  -4.49  -154.446941    2      1      
iter:  12  19:29:13  -6.83  -4.46  -154.446952    2      1      
iter:  13  19:31:18  -6.31  -4.54  -154.446975    3      1      
iter:  14  19:33:23  -6.79  -4.68  -154.446975    2      1      
iter:  15  19:35:28  -7.10  -4.65  -154.446986    2      1      
iter:  16  19:37:33  -7.48  -4.64  -154.446979    2      1      

Converged after 16 iterations.

Dipole moment: (-9.324546, -12.120475, -0.378762) |e|*Ang

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

Kinetic:       -452.661976
Potential:     +329.187589
External:        +0.000000
XC:             -37.522365
Entropy (-ST):   -0.326851
Local:           +6.713198
--------------------------
Free energy:   -154.610404
Extrapolated:  -154.446979

Fermi level: -5.03896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78325    0.22209
  0   208     -5.35831    0.21346
  0   209     -5.33711    0.21150
  0   210     -5.31485    0.20898

  1   207     -5.37750    0.42989
  1   208     -5.14992    0.33425
  1   209     -5.08386    0.27130
  1   210     -4.77528    0.02969



Forces in eV/Ang:
  0 Cu   -0.00683    0.00785    0.05332
  1 Cu   -0.04330    0.01019   -0.14962
  2 Cu    0.01257    0.01182   -0.00709
  3 Cu    0.00561   -0.00037   -0.01926
  4 Cu   -0.04348    0.05831   -0.00040
  5 Cu    0.04282   -0.09872   -0.12458
  6 Cu   -0.00167   -0.00158    0.00733
  7 Cu    0.01318   -0.01618    0.02110
  8 Cu    0.07087   -0.05670   -0.00053
  9 Cu   -0.08321    0.09673   -0.12893
 10 Cu    0.00396   -0.00529   -0.01242
 11 Cu   -0.01630    0.00784    0.01547
 12 Cu    0.08370   -0.03101   -0.00436
 13 Cu    0.00900    0.09686    0.01538
 14 Cu   -0.00200   -0.00622   -0.00217
 15 Cu   -0.01113   -0.00130    0.00707
 16 Cu    0.03918    0.06513    0.07604
 17 Cu    0.04570    0.00465   -0.01095
 18 Cu    0.00009   -0.00646   -0.00263
 19 Cu    0.01352   -0.00230    0.07089
 20 Cu   -0.03294    0.01769    0.04280
 21 Cu    0.12077    0.07801   -0.07851
 22 Cu    0.00487    0.00197    0.00652
 23 Cu    0.00801   -0.00075   -0.00377
 24 Cu   -0.07584    0.01067    0.00503
 25 Cu    0.06732   -0.00135    0.00697
 26 Cu   -0.00731   -0.01059    0.00040
 27 Cu    0.00924    0.00832    0.00895
 28 Cu    0.00450   -0.00364    0.11651
 29 Cu   -0.00980    0.00309    0.01555
 30 Cu   -0.00024   -0.00449   -0.00114
 31 Cu   -0.02003    0.01433    0.00396
 32 Cu   -0.03722   -0.07013    0.08061
 33 Cu    0.00343    0.11287   -0.13738
 34 Cu   -0.00963    0.00110   -0.01739
 35 Cu    0.01121    0.02235   -0.05321
 36 N    -0.00193   -0.00149   -0.01560
 37 O    -0.40046   -0.10099   -0.04552
 38 C     0.23134    0.11616    0.10298
 39 N     0.05641    0.01644    0.17311
 40 H    -0.11055   -0.06493   -0.11022
 41 H     0.00102    0.00331    0.00671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579677    3.157095   17.586359    ( 0.0000,  0.0000,  0.0000)
  37 O      2.553489    1.894267   20.985559    ( 0.0000,  0.0000,  0.0000)
  38 C      1.574585    1.374346   20.575781    ( 0.0000,  0.0000,  0.0000)
  39 N      0.509071    0.849086   20.284853    ( 0.0000,  0.0000,  0.0000)
  40 H      0.348002    0.518974   19.334490    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630761    3.196316   18.606947    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:57:18  -3.57   +inf  -154.451877    4      1      
iter:   2  19:59:22  -4.41  -3.41  -154.450595    3      1      
iter:   3  20:01:28  -4.90  -3.51  -154.449654    3      1      
iter:   4  20:03:34  -4.67  -3.65  -154.449019    3      1      
iter:   5  20:05:41  -5.31  -3.83  -154.448992    3      1      
iter:   6  20:07:47  -5.44  -3.82  -154.448602    3      1      
iter:   7  20:09:53  -5.48  -4.18  -154.448445    3      1      
iter:   8  20:11:58  -5.61  -4.25  -154.448324    3      1      
iter:   9  20:14:03  -5.79  -4.47  -154.448309    3      1      
iter:  10  20:16:10  -6.27  -4.45  -154.448348    3      1      
iter:  11  20:18:16  -6.56  -4.54  -154.448353    2      1      
iter:  12  20:20:22  -6.91  -4.59  -154.448360    2      1      
iter:  13  20:22:27  -7.29  -4.65  -154.448346    2      1      
iter:  14  20:24:32  -7.27  -4.64  -154.448327    2      1      
iter:  15  20:26:36  -7.12  -4.74  -154.448345    2      1      
iter:  16  20:28:39  -7.59  -4.88  -154.448349    2      1      

Converged after 16 iterations.

Dipole moment: (-9.316701, -12.137139, -0.385596) |e|*Ang

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

Kinetic:       -452.100199
Potential:     +328.696410
External:        +0.000000
XC:             -37.621082
Entropy (-ST):   -0.326848
Local:           +6.739946
--------------------------
Free energy:   -154.611773
Extrapolated:  -154.448349

Fermi level: -5.04620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79036    0.22209
  0   208     -5.36570    0.21348
  0   209     -5.34449    0.21151
  0   210     -5.32228    0.20901

  1   207     -5.38470    0.42988
  1   208     -5.15720    0.33428
  1   209     -5.09110    0.27129
  1   210     -4.78250    0.02969



Forces in eV/Ang:
  0 Cu   -0.00682    0.00783    0.05108
  1 Cu   -0.04329    0.01031   -0.15080
  2 Cu    0.01300    0.01195   -0.00779
  3 Cu    0.00549   -0.00075   -0.01846
  4 Cu   -0.04348    0.05833   -0.00270
  5 Cu    0.04298   -0.09872   -0.12575
  6 Cu   -0.00160   -0.00209    0.00617
  7 Cu    0.01260   -0.01566    0.02360
  8 Cu    0.07086   -0.05670   -0.00278
  9 Cu   -0.08322    0.09669   -0.13022
 10 Cu    0.00326   -0.00504   -0.01338
 11 Cu   -0.01628    0.00724    0.01867
 12 Cu    0.08368   -0.03101   -0.00660
 13 Cu    0.00893    0.09698    0.01408
 14 Cu   -0.00237   -0.00550   -0.00281
 15 Cu   -0.01035   -0.00098    0.00975
 16 Cu    0.03915    0.06511    0.07390
 17 Cu    0.04567    0.00471   -0.01204
 18 Cu    0.00072   -0.00687   -0.00329
 19 Cu    0.01214   -0.00292    0.07186
 20 Cu   -0.03294    0.01768    0.04054
 21 Cu    0.12088    0.07784   -0.07972
 22 Cu    0.00533    0.00199    0.00518
 23 Cu    0.00821   -0.00058   -0.00043
 24 Cu   -0.07583    0.01066    0.00273
 25 Cu    0.06738   -0.00135    0.00568
 26 Cu   -0.00740   -0.01033   -0.00067
 27 Cu    0.00853    0.00821    0.01163
 28 Cu    0.00453   -0.00365    0.11432
 29 Cu   -0.00994    0.00313    0.01428
 30 Cu   -0.00089   -0.00446   -0.00187
 31 Cu   -0.01877    0.01356    0.00563
 32 Cu   -0.03721   -0.07008    0.07845
 33 Cu    0.00334    0.11276   -0.13854
 34 Cu   -0.00932    0.00063   -0.01821
 35 Cu    0.01080    0.02252   -0.05089
 36 N     0.00341    0.00134    0.01300
 37 O    -0.11376    0.02481    0.00898
 38 C     0.19588    0.10119    0.11415
 39 N    -0.22705   -0.08308   -0.08699
 40 H    -0.07813   -0.00435    0.06940
 41 H     0.00018    0.00360   -0.00906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579640    3.156828   17.586518    ( 0.0000,  0.0000,  0.0000)
  37 O      2.548051    1.897137   20.989884    ( 0.0000,  0.0000,  0.0000)
  38 C      1.573181    1.369580   20.572649    ( 0.0000,  0.0000,  0.0000)
  39 N      0.511451    0.839906   20.289691    ( 0.0000,  0.0000,  0.0000)
  40 H      0.341184    0.516522   19.335565    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630783    3.196531   18.606784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:42:50  -3.21   +inf  -154.446543    3      1      
iter:   2  20:44:55  -4.00  -3.72  -154.446606    2      1      
iter:   3  20:47:01  -4.51  -3.83  -154.446442    3      1      
iter:   4  20:49:07  -4.56  -3.95  -154.446339    3      1      
iter:   5  20:51:13  -5.19  -4.02  -154.446355    2      1      
iter:   6  20:53:20  -5.83  -4.03  -154.446310    2      1      
iter:   7  20:55:25  -5.19  -4.06  -154.446041    3      1      
iter:   8  20:57:30  -5.44  -4.22  -154.446085    2      1      
iter:   9  20:59:35  -5.60  -4.17  -154.446048    3      1      
iter:  10  21:01:42  -6.09  -4.36  -154.446063    2      1      
iter:  11  21:03:48  -6.43  -4.45  -154.446081    2      1      
iter:  12  21:05:54  -6.76  -4.55  -154.446094    2      1      
iter:  13  21:07:59  -7.41  -4.62  -154.446071    2      1      

Converged after 13 iterations.

Dipole moment: (-9.318292, -12.182767, -0.392714) |e|*Ang

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

Kinetic:       -452.191895
Potential:     +328.773231
External:        +0.000000
XC:             -37.593878
Entropy (-ST):   -0.326858
Local:           +6.729901
--------------------------
Free energy:   -154.609500
Extrapolated:  -154.446071

Fermi level: -5.05389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79816    0.22209
  0   208     -5.37350    0.21349
  0   209     -5.35229    0.21152
  0   210     -5.33007    0.20902

  1   207     -5.39237    0.42988
  1   208     -5.16484    0.33424
  1   209     -5.09877    0.27127
  1   210     -4.79024    0.02970



Forces in eV/Ang:
  0 Cu   -0.00677    0.00780    0.04967
  1 Cu   -0.04326    0.00964   -0.15099
  2 Cu    0.01236    0.01122   -0.00474
  3 Cu    0.00531    0.00061   -0.01404
  4 Cu   -0.04350    0.05851   -0.00433
  5 Cu    0.04247   -0.09855   -0.12596
  6 Cu   -0.00173   -0.00129    0.01020
  7 Cu    0.01382   -0.01693    0.02545
  8 Cu    0.07106   -0.05662   -0.00420
  9 Cu   -0.08330    0.09675   -0.13019
 10 Cu    0.00379   -0.00541   -0.00924
 11 Cu   -0.01515    0.00859    0.01656
 12 Cu    0.08371   -0.03123   -0.00794
 13 Cu    0.00873    0.09637    0.01388
 14 Cu   -0.00278   -0.00733    0.00027
 15 Cu   -0.01191   -0.00293    0.00970
 16 Cu    0.03915    0.06513    0.07212
 17 Cu    0.04566    0.00458   -0.01281
 18 Cu   -0.00047   -0.00647   -0.00010
 19 Cu    0.00862   -0.00558    0.07659
 20 Cu   -0.03314    0.01780    0.03918
 21 Cu    0.12037    0.07817   -0.07978
 22 Cu    0.00435    0.00152    0.00913
 23 Cu    0.00686   -0.00051   -0.00165
 24 Cu   -0.07598    0.01058    0.00124
 25 Cu    0.06745   -0.00130    0.00568
 26 Cu   -0.00648   -0.01057    0.00280
 27 Cu    0.01029    0.00846    0.01170
 28 Cu    0.00458   -0.00368    0.11257
 29 Cu   -0.00939    0.00358    0.01419
 30 Cu    0.00068   -0.00333    0.00166
 31 Cu   -0.01711    0.01340    0.00659
 32 Cu   -0.03723   -0.07009    0.07669
 33 Cu    0.00406    0.11317   -0.13858
 34 Cu   -0.00885    0.00173   -0.01491
 35 Cu    0.01145    0.02248   -0.04976
 36 N     0.00345    0.00795   -0.01086
 37 O    -0.18082   -0.09271   -0.13108
 38 C     0.56046    0.35524    0.32561
 39 N    -0.48560   -0.05586   -0.35622
 40 H    -0.07267    0.02655    0.18646
 41 H     0.00041    0.00218    0.00897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579648    3.156741   17.586322    ( 0.0000,  0.0000,  0.0000)
  37 O      2.541666    1.896957   20.990863    ( 0.0000,  0.0000,  0.0000)
  38 C      1.579569    1.369988   20.574393    ( 0.0000,  0.0000,  0.0000)
  39 N      0.508110    0.832754   20.289145    ( 0.0000,  0.0000,  0.0000)
  40 H      0.334767    0.514521   19.338493    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630803    3.196694   18.606891    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:40:18  -3.09   +inf  -154.456783    3      1      
iter:   2  21:42:23  -3.95  -3.38  -154.454831    3      1      
iter:   3  21:44:28  -3.74  -3.45  -154.445155    3      1      
iter:   4  21:46:34  -4.50  -3.44  -154.444170    3      1      
iter:   5  21:48:41  -5.14  -3.75  -154.444274    2      1      
iter:   6  21:50:47  -4.70  -3.74  -154.443607    3      1      
iter:   7  21:52:52  -4.64  -3.82  -154.443095    3      1      
iter:   8  21:54:57  -5.16  -3.91  -154.443036    2      1      
iter:   9  21:57:03  -5.53  -3.97  -154.442913    2      1      
iter:  10  21:59:09  -5.46  -4.11  -154.442933    3      1      
iter:  11  22:01:15  -6.02  -4.14  -154.442904    2      1      
iter:  12  22:03:21  -5.90  -4.18  -154.442869    2      1      
iter:  13  22:05:26  -6.41  -4.28  -154.442831    3      1      
iter:  14  22:07:31  -6.55  -4.48  -154.442816    2      1      
iter:  15  22:09:37  -7.08  -4.61  -154.442815    2      1      
iter:  16  22:11:43  -6.69  -4.66  -154.442824    2      1      
iter:  17  22:13:49  -6.99  -4.88  -154.442825    2      1      
iter:  18  22:15:55  -7.66  -4.81  -154.442827    2      1      

Converged after 18 iterations.

Dipole moment: (-9.310127, -12.218287, -0.378520) |e|*Ang

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

Kinetic:       -452.062303
Potential:     +328.667790
External:        +0.000000
XC:             -37.624419
Entropy (-ST):   -0.326917
Local:           +6.739563
--------------------------
Free energy:   -154.606286
Extrapolated:  -154.442827

Fermi level: -5.03840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78251    0.22209
  0   208     -5.35710    0.21341
  0   209     -5.33645    0.21149
  0   210     -5.31406    0.20895

  1   207     -5.37701    0.42990
  1   208     -5.14913    0.33406
  1   209     -5.08361    0.27162
  1   210     -4.77468    0.02968



Forces in eV/Ang:
  0 Cu   -0.00680    0.00786    0.05289
  1 Cu   -0.04329    0.01002   -0.14947
  2 Cu    0.01270    0.01154   -0.00626
  3 Cu    0.00477   -0.00064   -0.02011
  4 Cu   -0.04349    0.05839   -0.00092
  5 Cu    0.04269   -0.09865   -0.12427
  6 Cu   -0.00155   -0.00159    0.00711
  7 Cu    0.01283   -0.01651    0.02138
  8 Cu    0.07099   -0.05670   -0.00102
  9 Cu   -0.08327    0.09675   -0.12868
 10 Cu    0.00371   -0.00502   -0.01188
 11 Cu   -0.01554    0.00814    0.01618
 12 Cu    0.08374   -0.03111   -0.00480
 13 Cu    0.00886    0.09665    0.01548
 14 Cu   -0.00289   -0.00694   -0.00292
 15 Cu   -0.01079   -0.00264    0.00673
 16 Cu    0.03920    0.06520    0.07566
 17 Cu    0.04559    0.00457   -0.01084
 18 Cu   -0.00068   -0.00661   -0.00355
 19 Cu    0.00824   -0.00511    0.06875
 20 Cu   -0.03299    0.01771    0.04241
 21 Cu    0.12054    0.07802   -0.07825
 22 Cu    0.00452    0.00164    0.00599
 23 Cu    0.00696   -0.00014   -0.00353
 24 Cu   -0.07594    0.01065    0.00446
 25 Cu    0.06747   -0.00128    0.00750
 26 Cu   -0.00664   -0.01046   -0.00008
 27 Cu    0.00999    0.00837    0.00955
 28 Cu    0.00448   -0.00363    0.11603
 29 Cu   -0.00958    0.00329    0.01560
 30 Cu    0.00036   -0.00384   -0.00222
 31 Cu   -0.01605    0.01245    0.00242
 32 Cu   -0.03727   -0.07020    0.08017
 33 Cu    0.00374    0.11301   -0.13725
 34 Cu   -0.00894    0.00154   -0.01711
 35 Cu    0.01114    0.02387   -0.05241
 36 N     0.00791    0.00756    0.02250
 37 O     0.59418    0.28357    0.20901
 38 C    -1.00683   -0.47748   -0.22835
 39 N     0.35912    0.47978    0.13839
 40 H    -0.04316   -0.01759    0.00206
 41 H    -0.00102    0.00610   -0.01299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579744    3.156778   17.586188    ( 0.0000,  0.0000,  0.0000)
  37 O      2.541035    1.898112   20.992934    ( 0.0000,  0.0000,  0.0000)
  38 C      1.576655    1.365750   20.574592    ( 0.0000,  0.0000,  0.0000)
  39 N      0.508840    0.831995   20.289956    ( 0.0000,  0.0000,  0.0000)
  40 H      0.327769    0.511937   19.341084    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630811    3.196889   18.606975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:30  -3.77   +inf  -154.449654    3      1      
iter:   2  22:27:35  -4.65  -3.62  -154.449155    2      1      
iter:   3  22:29:40  -4.30  -3.69  -154.447341    3      1      
iter:   4  22:31:47  -5.17  -3.71  -154.446949    3      1      
iter:   5  22:33:53  -5.67  -3.96  -154.446941    2      1      
iter:   6  22:35:59  -5.76  -3.97  -154.446987    2      1      
iter:   7  22:38:04  -5.35  -3.92  -154.446779    3      1      
iter:   8  22:40:09  -5.90  -4.10  -154.446770    2      1      
iter:   9  22:42:15  -5.68  -4.11  -154.446649    2      1      
iter:  10  22:44:22  -6.02  -4.59  -154.446660    2      1      
iter:  11  22:46:28  -6.95  -4.59  -154.446659    2      1      
iter:  12  22:48:34  -7.38  -4.61  -154.446661    2      1      
iter:  13  22:50:39  -6.41  -4.65  -154.446684    2      1      
iter:  14  22:52:44  -7.31  -4.73  -154.446681    2      1      
iter:  15  22:54:50  -7.27  -4.77  -154.446695    2      1      
iter:  16  22:56:56  -7.52  -4.84  -154.446691    2      1      

Converged after 16 iterations.

Dipole moment: (-9.325577, -12.229423, -0.384236) |e|*Ang

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

Kinetic:       -452.225351
Potential:     +328.812323
External:        +0.000000
XC:             -37.599012
Entropy (-ST):   -0.326843
Local:           +6.728770
--------------------------
Free energy:   -154.610113
Extrapolated:  -154.446691

Fermi level: -5.04488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78917    0.22209
  0   208     -5.36384    0.21343
  0   209     -5.34309    0.21150
  0   210     -5.32073    0.20898

  1   207     -5.38354    0.42990
  1   208     -5.15567    0.33411
  1   209     -5.08992    0.27144
  1   210     -4.78113    0.02967



Forces in eV/Ang:
  0 Cu   -0.00672    0.00792    0.05183
  1 Cu   -0.04324    0.00998   -0.15002
  2 Cu    0.01303    0.01188   -0.00658
  3 Cu    0.00557   -0.00005   -0.01949
  4 Cu   -0.04336    0.05839   -0.00192
  5 Cu    0.04272   -0.09857   -0.12488
  6 Cu   -0.00143   -0.00122    0.00777
  7 Cu    0.01333   -0.01611    0.02132
  8 Cu    0.07101   -0.05666   -0.00206
  9 Cu   -0.08322    0.09678   -0.12926
 10 Cu    0.00435   -0.00515   -0.01161
 11 Cu   -0.01536    0.00784    0.01589
 12 Cu    0.08367   -0.03111   -0.00581
 13 Cu    0.00871    0.09654    0.01491
 14 Cu   -0.00262   -0.00697   -0.00195
 15 Cu   -0.01069   -0.00201    0.00731
 16 Cu    0.03910    0.06516    0.07461
 17 Cu    0.04542    0.00451   -0.01148
 18 Cu   -0.00074   -0.00653   -0.00261
 19 Cu    0.00923   -0.00455    0.07029
 20 Cu   -0.03301    0.01767    0.04141
 21 Cu    0.12039    0.07798   -0.07885
 22 Cu    0.00435    0.00165    0.00696
 23 Cu    0.00737   -0.00047   -0.00347
 24 Cu   -0.07593    0.01062    0.00336
 25 Cu    0.06752   -0.00130    0.00673
 26 Cu   -0.00719   -0.01051    0.00057
 27 Cu    0.00926    0.00822    0.00932
 28 Cu    0.00448   -0.00365    0.11491
 29 Cu   -0.00947    0.00335    0.01496
 30 Cu    0.00026   -0.00417   -0.00140
 31 Cu   -0.01661    0.01219    0.00281
 32 Cu   -0.03730   -0.07020    0.07903
 33 Cu    0.00382    0.11311   -0.13790
 34 Cu   -0.00942    0.00126   -0.01693
 35 Cu    0.01067    0.02363   -0.05337
 36 N     0.00265    0.00676    0.02146
 37 O     0.23889    0.06488    0.05058
 38 C    -0.40239   -0.12054   -0.00687
 39 N     0.07965    0.32434    0.01245
 40 H    -0.04664   -0.01713    0.03092
 41 H    -0.00166    0.00244   -0.01568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579867    3.156916   17.586315    ( 0.0000,  0.0000,  0.0000)
  37 O      2.540688    1.897506   20.994069    ( 0.0000,  0.0000,  0.0000)
  38 C      1.574467    1.362262   20.576936    ( 0.0000,  0.0000,  0.0000)
  39 N      0.507682    0.833760   20.289358    ( 0.0000,  0.0000,  0.0000)
  40 H      0.319562    0.508726   19.344639    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630792    3.197074   18.606850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:09  -3.82   +inf  -154.449929    3      1      
iter:   2  23:17:14  -4.66  -3.63  -154.449547    3      1      
iter:   3  23:19:21  -4.68  -3.71  -154.448750    3      1      
iter:   4  23:21:27  -4.92  -3.92  -154.448638    3      1      
iter:   5  23:23:34  -5.52  -3.94  -154.448599    2      1      
iter:   6  23:25:40  -5.84  -3.98  -154.448457    3      1      
iter:   7  23:27:47  -5.81  -4.31  -154.448417    2      1      
iter:   8  23:29:53  -6.01  -4.37  -154.448376    2      1      
iter:   9  23:31:59  -5.96  -4.50  -154.448369    2      1      
iter:  10  23:34:04  -6.70  -4.52  -154.448364    2      1      
iter:  11  23:36:09  -6.52  -4.63  -154.448372    2      1      
iter:  12  23:38:16  -6.40  -4.73  -154.448400    2      1      
iter:  13  23:40:22  -7.09  -4.70  -154.448398    2      1      
iter:  14  23:42:28  -7.46  -4.95  -154.448388    2      1      

Converged after 14 iterations.

Dipole moment: (-9.346534, -12.230030, -0.385365) |e|*Ang

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

Kinetic:       -452.292101
Potential:     +328.874460
External:        +0.000000
XC:             -37.600532
Entropy (-ST):   -0.326849
Local:           +6.733210
--------------------------
Free energy:   -154.611812
Extrapolated:  -154.448388

Fermi level: -5.04684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79112    0.22209
  0   208     -5.36598    0.21345
  0   209     -5.34528    0.21153
  0   210     -5.32295    0.20901

  1   207     -5.38548    0.42990
  1   208     -5.15773    0.33419
  1   209     -5.09183    0.27138
  1   210     -4.78313    0.02968



Forces in eV/Ang:
  0 Cu   -0.00684    0.00786    0.04872
  1 Cu   -0.04333    0.00983   -0.15234
  2 Cu    0.01271    0.01160   -0.00592
  3 Cu    0.00498   -0.00038   -0.01784
  4 Cu   -0.04346    0.05835   -0.00511
  5 Cu    0.04259   -0.09859   -0.12723
  6 Cu   -0.00165   -0.00134    0.00819
  7 Cu    0.01298   -0.01643    0.02355
  8 Cu    0.07091   -0.05672   -0.00515
  9 Cu   -0.08331    0.09675   -0.13151
 10 Cu    0.00399   -0.00524   -0.01110
 11 Cu   -0.01560    0.00784    0.01844
 12 Cu    0.08370   -0.03106   -0.00896
 13 Cu    0.00887    0.09654    0.01254
 14 Cu   -0.00250   -0.00697   -0.00132
 15 Cu   -0.01075   -0.00230    0.00983
 16 Cu    0.03911    0.06518    0.07159
 17 Cu    0.04561    0.00463   -0.01373
 18 Cu   -0.00052   -0.00631   -0.00200
 19 Cu    0.01055   -0.00343    0.07311
 20 Cu   -0.03296    0.01765    0.03826
 21 Cu    0.12049    0.07808   -0.08115
 22 Cu    0.00457    0.00170    0.00729
 23 Cu    0.00727   -0.00039   -0.00094
 24 Cu   -0.07584    0.01066    0.00025
 25 Cu    0.06747   -0.00134    0.00460
 26 Cu   -0.00699   -0.01056    0.00109
 27 Cu    0.00996    0.00829    0.01167
 28 Cu    0.00456   -0.00362    0.11192
 29 Cu   -0.00951    0.00335    0.01265
 30 Cu    0.00032   -0.00394   -0.00071
 31 Cu   -0.01656    0.01256    0.00492
 32 Cu   -0.03725   -0.07013    0.07612
 33 Cu    0.00381    0.11308   -0.14011
 34 Cu   -0.00927    0.00133   -0.01632
 35 Cu    0.01087    0.02399   -0.05144
 36 N    -0.00064    0.00452    0.00841
 37 O     0.07576   -0.03703   -0.00213
 38 C    -0.13976    0.04092    0.04535
 39 N    -0.03107    0.24509    0.03700
 40 H    -0.04579   -0.02494    0.00582
 41 H    -0.00151    0.00118   -0.00477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579990    3.157089   17.586487    ( 0.0000,  0.0000,  0.0000)
  37 O      2.541669    1.896129   20.995178    ( 0.0000,  0.0000,  0.0000)
  38 C      1.570856    1.358724   20.579280    ( 0.0000,  0.0000,  0.0000)
  39 N      0.506227    0.837758   20.289464    ( 0.0000,  0.0000,  0.0000)
  40 H      0.311217    0.505185   19.347956    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630758    3.197250   18.606737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:02:22  -3.61   +inf  -154.450872    3      1      
iter:   2  00:04:27  -4.44  -3.71  -154.450619    2      1      
iter:   3  00:06:34  -4.39  -3.78  -154.449328    3      1      
iter:   4  00:08:41  -4.92  -3.80  -154.449068    2      1      
iter:   5  00:10:48  -5.56  -4.11  -154.449085    2      1      
iter:   6  00:12:54  -5.46  -4.09  -154.449034    2      1      
iter:   7  00:15:01  -5.42  -4.15  -154.448946    3      1      
iter:   8  00:17:07  -6.02  -4.11  -154.448935    2      1      
iter:   9  00:19:14  -5.85  -4.14  -154.448886    3      1      
iter:  10  00:21:19  -5.97  -4.44  -154.448878    2      1      
iter:  11  00:23:24  -6.40  -4.58  -154.448888    2      1      
iter:  12  00:25:29  -6.54  -4.76  -154.448903    2      1      
iter:  13  00:27:35  -6.85  -4.76  -154.448912    2      1      
iter:  14  00:29:41  -7.14  -4.76  -154.448900    2      1      
iter:  15  00:31:46  -6.66  -4.78  -154.448878    2      1      
iter:  16  00:33:50  -6.97  -5.03  -154.448880    2      1      
iter:  17  00:35:53  -7.48  -4.96  -154.448884    2      1      

Converged after 17 iterations.

Dipole moment: (-9.374767, -12.222051, -0.389631) |e|*Ang

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

Kinetic:       -452.409870
Potential:     +328.978374
External:        +0.000000
XC:             -37.585695
Entropy (-ST):   -0.326849
Local:           +6.731731
--------------------------
Free energy:   -154.612308
Extrapolated:  -154.448884

Fermi level: -5.05161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79593    0.22209
  0   208     -5.37092    0.21346
  0   209     -5.35015    0.21153
  0   210     -5.32793    0.20903

  1   207     -5.39018    0.42989
  1   208     -5.16262    0.33428
  1   209     -5.09653    0.27130
  1   210     -4.78792    0.02969



Forces in eV/Ang:
  0 Cu   -0.00691    0.00779    0.04882
  1 Cu   -0.04340    0.00992   -0.15218
  2 Cu    0.01237    0.01122   -0.00499
  3 Cu    0.00418   -0.00010   -0.01744
  4 Cu   -0.04359    0.05836   -0.00511
  5 Cu    0.04262   -0.09874   -0.12710
  6 Cu   -0.00190   -0.00188    0.00880
  7 Cu    0.01299   -0.01680    0.02427
  8 Cu    0.07084   -0.05680   -0.00504
  9 Cu   -0.08335    0.09672   -0.13146
 10 Cu    0.00325   -0.00500   -0.01054
 11 Cu   -0.01583    0.00742    0.01863
 12 Cu    0.08379   -0.03098   -0.00896
 13 Cu    0.00895    0.09673    0.01266
 14 Cu   -0.00267   -0.00689   -0.00068
 15 Cu   -0.01069   -0.00251    0.00913
 16 Cu    0.03926    0.06524    0.07171
 17 Cu    0.04576    0.00466   -0.01347
 18 Cu   -0.00026   -0.00644   -0.00134
 19 Cu    0.01192   -0.00168    0.07389
 20 Cu   -0.03291    0.01768    0.03821
 21 Cu    0.12066    0.07806   -0.08097
 22 Cu    0.00481    0.00192    0.00784
 23 Cu    0.00716   -0.00080   -0.00047
 24 Cu   -0.07589    0.01069    0.00038
 25 Cu    0.06746   -0.00127    0.00495
 26 Cu   -0.00646   -0.01053    0.00196
 27 Cu    0.01088    0.00869    0.01221
 28 Cu    0.00451   -0.00361    0.11207
 29 Cu   -0.00967    0.00325    0.01290
 30 Cu    0.00047   -0.00371    0.00005
 31 Cu   -0.01652    0.01328    0.00572
 32 Cu   -0.03722   -0.07019    0.07636
 33 Cu    0.00371    0.11297   -0.13974
 34 Cu   -0.00876    0.00171   -0.01577
 35 Cu    0.01120    0.02376   -0.05042
 36 N    -0.00501    0.00388   -0.00980
 37 O    -0.20673   -0.19665   -0.10463
 38 C     0.39582    0.34072    0.22175
 39 N    -0.31114    0.02412   -0.05568
 40 H    -0.03933   -0.00524    0.04797
 41 H    -0.00092   -0.00065    0.00996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.580082    3.157272   17.586567    ( 0.0000,  0.0000,  0.0000)
  37 O      2.541643    1.893572   20.995758    ( 0.0000,  0.0000,  0.0000)
  38 C      1.569749    1.356997   20.582662    ( 0.0000,  0.0000,  0.0000)
  39 N      0.502868    0.841208   20.289288    ( 0.0000,  0.0000,  0.0000)
  40 H      0.302904    0.501702   19.351532    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630721    3.197414   18.606725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:22  -3.72   +inf  -154.450616    3      1      
iter:   2  00:47:27  -4.53  -3.88  -154.450617    2      1      
iter:   3  00:49:34  -5.08  -3.94  -154.450589    2      1      
iter:   4  00:51:40  -5.37  -3.98  -154.450407    2      1      
iter:   5  00:53:47  -5.30  -4.14  -154.450284    2      1      
iter:   6  00:55:53  -6.02  -4.36  -154.450291    2      1      
iter:   7  00:57:59  -5.71  -4.34  -154.450321    2      1      
iter:   8  01:00:05  -6.45  -4.56  -154.450315    2      1      
iter:   9  01:02:10  -6.52  -4.64  -154.450273    2      1      
iter:  10  01:04:15  -6.44  -4.81  -154.450260    2      1      
iter:  11  01:06:21  -7.31  -4.76  -154.450259    2      1      
iter:  12  01:08:28  -7.78  -4.84  -154.450261    2      1      

Converged after 12 iterations.

Dipole moment: (-9.400374, -12.216316, -0.386852) |e|*Ang

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

Kinetic:       -452.476098
Potential:     +329.035519
External:        +0.000000
XC:             -37.579304
Entropy (-ST):   -0.326871
Local:           +6.733058
--------------------------
Free energy:   -154.613696
Extrapolated:  -154.450261

Fermi level: -5.04812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79247    0.22209
  0   208     -5.36723    0.21344
  0   209     -5.34658    0.21153
  0   210     -5.32434    0.20902

  1   207     -5.38670    0.42989
  1   208     -5.15912    0.33428
  1   209     -5.09308    0.27135
  1   210     -4.78444    0.02969



Forces in eV/Ang:
  0 Cu   -0.00707    0.00779    0.04934
  1 Cu   -0.04359    0.00983   -0.15200
  2 Cu    0.01171    0.01067   -0.00451
  3 Cu    0.00414   -0.00046   -0.01651
  4 Cu   -0.04366    0.05824   -0.00462
  5 Cu    0.04247   -0.09891   -0.12682
  6 Cu   -0.00220   -0.00210    0.00919
  7 Cu    0.01270   -0.01733    0.02319
  8 Cu    0.07078   -0.05686   -0.00455
  9 Cu   -0.08354    0.09667   -0.13125
 10 Cu    0.00276   -0.00523   -0.01022
 11 Cu   -0.01607    0.00779    0.01863
 12 Cu    0.08380   -0.03099   -0.00854
 13 Cu    0.00913    0.09680    0.01294
 14 Cu   -0.00268   -0.00700   -0.00109
 15 Cu   -0.01159   -0.00293    0.01177
 16 Cu    0.03922    0.06525    0.07216
 17 Cu    0.04587    0.00475   -0.01312
 18 Cu   -0.00029   -0.00611   -0.00139
 19 Cu    0.01193   -0.00250    0.07805
 20 Cu   -0.03292    0.01768    0.03872
 21 Cu    0.12087    0.07821   -0.08062
 22 Cu    0.00506    0.00194    0.00790
 23 Cu    0.00709   -0.00070   -0.00063
 24 Cu   -0.07574    0.01077    0.00090
 25 Cu    0.06747   -0.00130    0.00535
 26 Cu   -0.00592   -0.01061    0.00219
 27 Cu    0.01187    0.00861    0.01080
 28 Cu    0.00462   -0.00357    0.11257
 29 Cu   -0.00965    0.00320    0.01327
 30 Cu    0.00074   -0.00324   -0.00017
 31 Cu   -0.01633    0.01316    0.00605
 32 Cu   -0.03716   -0.07011    0.07688
 33 Cu    0.00367    0.11303   -0.13941
 34 Cu   -0.00852    0.00202   -0.01512
 35 Cu    0.01149    0.02622   -0.05186
 36 N    -0.00771   -0.00012   -0.01081
 37 O    -0.18198   -0.17095   -0.08162
 38 C     0.28810    0.28331    0.12726
 39 N    -0.13115   -0.01830    0.00924
 40 H    -0.03644    0.00208    0.05348
 41 H    -0.00161   -0.00175    0.01418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.580102    3.157442   17.586645    ( 0.0000,  0.0000,  0.0000)
  37 O      2.542059    1.890262   20.996234    ( 0.0000,  0.0000,  0.0000)
  38 C      1.568118    1.356186   20.585856    ( 0.0000,  0.0000,  0.0000)
  39 N      0.500294    0.844954   20.289695    ( 0.0000,  0.0000,  0.0000)
  40 H      0.294561    0.498405   19.355767    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630660    3.197552   18.606815    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:34:41  -3.72   +inf  -154.451155    3      1      
iter:   2  01:36:46  -4.55  -4.11  -154.451194    2      1      
iter:   3  01:38:52  -5.12  -4.12  -154.451211    2      1      
iter:   4  01:40:59  -5.42  -4.11  -154.451022    3      1      
iter:   5  01:43:06  -5.48  -4.25  -154.450912    3      1      
iter:   6  01:45:12  -5.71  -4.27  -154.450871    3      1      
iter:   7  01:47:18  -5.77  -4.33  -154.450901    3      1      
iter:   8  01:49:25  -5.84  -4.45  -154.450990    3      1      
iter:   9  01:51:30  -6.17  -4.39  -154.450886    3      1      
iter:  10  01:53:35  -6.39  -4.51  -154.450867    2      1      
iter:  11  01:55:40  -6.55  -4.52  -154.450873    3      1      
iter:  12  01:57:46  -5.91  -4.51  -154.450902    2      1      
iter:  13  01:59:53  -6.56  -4.48  -154.450881    2      1      
iter:  14  02:01:56  -7.13  -4.72  -154.450875    2      1      
iter:  15  02:03:59  -6.85  -4.84  -154.450871    2      1      
iter:  16  02:06:02  -7.23  -4.98  -154.450874    2      1      
iter:  17  02:08:06  -7.80  -5.04  -154.450871    2      1      

Converged after 17 iterations.

Dipole moment: (-9.423905, -12.207388, -0.385633) |e|*Ang

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

Kinetic:       -452.422252
Potential:     +328.996118
External:        +0.000000
XC:             -37.594972
Entropy (-ST):   -0.326859
Local:           +6.733664
--------------------------
Free energy:   -154.614301
Extrapolated:  -154.450871

Fermi level: -5.04688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79127    0.22209
  0   208     -5.36605    0.21345
  0   209     -5.34550    0.21154
  0   210     -5.32328    0.20904

  1   207     -5.38549    0.42990
  1   208     -5.15794    0.33433
  1   209     -5.09173    0.27123
  1   210     -4.78322    0.02970



Forces in eV/Ang:
  0 Cu   -0.00690    0.00784    0.05005
  1 Cu   -0.04333    0.00988   -0.15199
  2 Cu    0.01250    0.01106   -0.00546
  3 Cu    0.00550   -0.00006   -0.01889
  4 Cu   -0.04356    0.05832   -0.00379
  5 Cu    0.04256   -0.09872   -0.12694
  6 Cu   -0.00194   -0.00191    0.00807
  7 Cu    0.01330   -0.01685    0.02174
  8 Cu    0.07085   -0.05683   -0.00381
  9 Cu   -0.08340    0.09668   -0.13126
 10 Cu    0.00340   -0.00501   -0.01111
 11 Cu   -0.01593    0.00814    0.01722
 12 Cu    0.08380   -0.03097   -0.00780
 13 Cu    0.00896    0.09679    0.01291
 14 Cu   -0.00275   -0.00681   -0.00085
 15 Cu   -0.01149   -0.00151    0.00907
 16 Cu    0.03921    0.06525    0.07285
 17 Cu    0.04581    0.00469   -0.01336
 18 Cu   -0.00018   -0.00642   -0.00204
 19 Cu    0.01477   -0.00134    0.07593
 20 Cu   -0.03291    0.01767    0.03942
 21 Cu    0.12066    0.07808   -0.08075
 22 Cu    0.00476    0.00190    0.00689
 23 Cu    0.00729   -0.00099   -0.00198
 24 Cu   -0.07589    0.01072    0.00162
 25 Cu    0.06743   -0.00127    0.00517
 26 Cu   -0.00670   -0.01032    0.00097
 27 Cu    0.01050    0.00883    0.00999
 28 Cu    0.00455   -0.00362    0.11335
 29 Cu   -0.00969    0.00325    0.01309
 30 Cu    0.00030   -0.00380   -0.00100
 31 Cu   -0.01921    0.01352    0.00610
 32 Cu   -0.03723   -0.07019    0.07757
 33 Cu    0.00373    0.11290   -0.13960
 34 Cu   -0.00869    0.00153   -0.01645
 35 Cu    0.01143    0.02472   -0.05206
 36 N    -0.00915   -0.00541   -0.01357
 37 O    -0.17581   -0.14148   -0.05328
 38 C     0.25099    0.25621    0.07772
 39 N    -0.06608   -0.10705    0.05651
 40 H    -0.01851    0.02232    0.06852
 41 H    -0.00170   -0.00255    0.01347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.580052    3.157555   17.586661    ( 0.0000,  0.0000,  0.0000)
  37 O      2.542786    1.886106   20.996451    ( 0.0000,  0.0000,  0.0000)
  38 C      1.566448    1.356573   20.588938    ( 0.0000,  0.0000,  0.0000)
  39 N      0.498333    0.848757   20.290955    ( 0.0000,  0.0000,  0.0000)
  40 H      0.286948    0.495585   19.360345    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630578    3.197642   18.606961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:01  -3.70   +inf  -154.451687    3      1      
iter:   2  02:32:07  -4.52  -3.73  -154.451474    2      1      
iter:   3  02:34:13  -5.09  -3.94  -154.451409    2      1      
iter:   4  02:36:20  -5.03  -4.07  -154.451168    3      1      
iter:   5  02:38:26  -5.49  -4.24  -154.451168    3      1      
iter:   6  02:40:33  -5.88  -4.20  -154.451149    3      1      
iter:   7  02:42:39  -5.54  -4.39  -154.451161    3      1      
iter:   8  02:44:44  -6.51  -4.50  -154.451132    3      1      
iter:   9  02:46:49  -6.35  -4.64  -154.451130    2      1      
iter:  10  02:48:54  -6.80  -4.73  -154.451130    2      1      
iter:  11  02:51:00  -7.28  -4.80  -154.451122    2      1      
iter:  12  02:53:06  -7.40  -4.87  -154.451115    2      1      

Converged after 12 iterations.

Dipole moment: (-9.446065, -12.196256, -0.384100) |e|*Ang

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

Kinetic:       -452.341756
Potential:     +328.937807
External:        +0.000000
XC:             -37.622074
Entropy (-ST):   -0.326867
Local:           +6.738341
--------------------------
Free energy:   -154.614549
Extrapolated:  -154.451115

Fermi level: -5.04440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78874    0.22209
  0   208     -5.36334    0.21343
  0   209     -5.34296    0.21154
  0   210     -5.32076    0.20904

  1   207     -5.38298    0.42989
  1   208     -5.15547    0.33434
  1   209     -5.08926    0.27125
  1   210     -4.78075    0.02970



Forces in eV/Ang:
  0 Cu   -0.00698    0.00776    0.05140
  1 Cu   -0.04338    0.01016   -0.15061
  2 Cu    0.01215    0.01048   -0.00535
  3 Cu    0.00410    0.00014   -0.01700
  4 Cu   -0.04379    0.05837   -0.00258
  5 Cu    0.04276   -0.09901   -0.12562
  6 Cu   -0.00255   -0.00271    0.00785
  7 Cu    0.01299   -0.01789    0.02313
  8 Cu    0.07080   -0.05697   -0.00258
  9 Cu   -0.08363    0.09666   -0.13023
 10 Cu    0.00198   -0.00463   -0.01120
 11 Cu   -0.01647    0.00777    0.01800
 12 Cu    0.08395   -0.03093   -0.00663
 13 Cu    0.00900    0.09728    0.01408
 14 Cu   -0.00300   -0.00634   -0.00154
 15 Cu   -0.01204   -0.00209    0.00956
 16 Cu    0.03940    0.06532    0.07403
 17 Cu    0.04609    0.00465   -0.01205
 18 Cu    0.00064   -0.00700   -0.00259
 19 Cu    0.01297   -0.00190    0.07623
 20 Cu   -0.03289    0.01771    0.04056
 21 Cu    0.12115    0.07795   -0.07953
 22 Cu    0.00507    0.00239    0.00635
 23 Cu    0.00678   -0.00109   -0.00146
 24 Cu   -0.07599    0.01080    0.00280
 25 Cu    0.06739   -0.00122    0.00654
 26 Cu   -0.00612   -0.01018    0.00101
 27 Cu    0.01256    0.00933    0.01092
 28 Cu    0.00457   -0.00359    0.11445
 29 Cu   -0.01013    0.00315    0.01447
 30 Cu    0.00036   -0.00357   -0.00125
 31 Cu   -0.01725    0.01376    0.00603
 32 Cu   -0.03716   -0.07029    0.07876
 33 Cu    0.00355    0.11263   -0.13808
 34 Cu   -0.00779    0.00189   -0.01635
 35 Cu    0.01229    0.02758   -0.05230
 36 N    -0.00776   -0.00385   -0.00503
 37 O    -0.11840   -0.08020    0.00607
 38 C     0.20359    0.20796   -0.00778
 39 N    -0.06272   -0.17260    0.05408
 40 H    -0.00435    0.04857    0.09329
 41 H    -0.00230   -0.00361    0.00799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579999    3.157657   17.586706    ( 0.0000,  0.0000,  0.0000)
  37 O      2.543340    1.882344   20.997086    ( 0.0000,  0.0000,  0.0000)
  38 C      1.564997    1.356825   20.591431    ( 0.0000,  0.0000,  0.0000)
  39 N      0.496351    0.851437   20.292323    ( 0.0000,  0.0000,  0.0000)
  40 H      0.279326    0.492924   19.365104    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630494    3.197728   18.607081    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:14  -3.80   +inf  -154.451493    3      1      
iter:   2  03:19:20  -4.66  -3.87  -154.451417    3      1      
iter:   3  03:21:26  -5.24  -3.95  -154.451354    2      1      
iter:   4  03:23:33  -5.05  -4.01  -154.451173    3      1      
iter:   5  03:25:39  -5.58  -4.12  -154.451179    3      1      
iter:   6  03:27:46  -5.61  -4.11  -154.451061    2      1      
iter:   7  03:29:51  -5.85  -4.38  -154.451060    3      1      
iter:   8  03:31:56  -5.64  -4.48  -154.451033    2      1      
iter:   9  03:34:01  -6.19  -4.64  -154.451048    2      1      
iter:  10  03:36:06  -6.42  -4.66  -154.451030    2      1      
iter:  11  03:38:12  -6.27  -4.89  -154.451053    2      1      
iter:  12  03:40:19  -6.75  -4.91  -154.451023    2      1      
iter:  13  03:42:25  -7.38  -4.96  -154.451019    2      1      
iter:  14  03:44:31  -7.78  -5.04  -154.451017    2      1      

Converged after 14 iterations.

Dipole moment: (-9.466357, -12.189859, -0.382716) |e|*Ang

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

Kinetic:       -452.288687
Potential:     +328.901611
External:        +0.000000
XC:             -37.638893
Entropy (-ST):   -0.326880
Local:           +6.738392
--------------------------
Free energy:   -154.614457
Extrapolated:  -154.451017

Fermi level: -5.04377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78822    0.22209
  0   208     -5.36283    0.21344
  0   209     -5.34245    0.21155
  0   210     -5.32022    0.20905

  1   207     -5.38242    0.42990
  1   208     -5.15490    0.33438
  1   209     -5.08853    0.27114
  1   210     -4.78025    0.02974



Forces in eV/Ang:
  0 Cu   -0.00680    0.00779    0.04888
  1 Cu   -0.04271    0.00987   -0.15193
  2 Cu    0.01252    0.01139   -0.00481
  3 Cu    0.00426   -0.00019   -0.01600
  4 Cu   -0.04361    0.05853   -0.00477
  5 Cu    0.04262   -0.09807   -0.12691
  6 Cu   -0.00189   -0.00149    0.00865
  7 Cu    0.01209   -0.01664    0.02531
  8 Cu    0.07129   -0.05673   -0.00468
  9 Cu   -0.08280    0.09676   -0.13115
 10 Cu    0.00421   -0.00518   -0.01039
 11 Cu   -0.01558    0.00703    0.01924
 12 Cu    0.08415   -0.03126   -0.00861
 13 Cu    0.00876    0.09633    0.01315
 14 Cu   -0.00213   -0.00709   -0.00002
 15 Cu   -0.01009   -0.00227    0.00998
 16 Cu    0.03926    0.06539    0.07188
 17 Cu    0.04570    0.00452   -0.01308
 18 Cu   -0.00039   -0.00626   -0.00161
 19 Cu    0.01438   -0.00049    0.07701
 20 Cu   -0.03301    0.01794    0.03868
 21 Cu    0.11991    0.07805   -0.08074
 22 Cu    0.00449    0.00196    0.00730
 23 Cu    0.00670   -0.00063    0.00028
 24 Cu   -0.07634    0.01055    0.00077
 25 Cu    0.06699   -0.00123    0.00525
 26 Cu   -0.00723   -0.01035    0.00146
 27 Cu    0.01048    0.00927    0.01329
 28 Cu    0.00455   -0.00389    0.11250
 29 Cu   -0.00964    0.00333    0.01331
 30 Cu    0.00056   -0.00425   -0.00003
 31 Cu   -0.01843    0.01391    0.00831
 32 Cu   -0.03757   -0.07017    0.07661
 33 Cu    0.00386    0.11267   -0.13953
 34 Cu   -0.00920    0.00145   -0.01591
 35 Cu    0.01173    0.02684   -0.05060
 36 N    -0.00492   -0.00586   -0.00658
 37 O    -0.08744   -0.04019    0.04557
 38 C     0.14111    0.15520   -0.04827
 39 N    -0.06627   -0.19532    0.08536
 40 H     0.01127    0.06916    0.09603
 41 H    -0.00249   -0.00423    0.00541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579920    3.157703   17.586691    ( 0.0000,  0.0000,  0.0000)
  37 O      2.544061    1.878013   20.997904    ( 0.0000,  0.0000,  0.0000)
  38 C      1.564161    1.358149   20.593167    ( 0.0000,  0.0000,  0.0000)
  39 N      0.493893    0.853122   20.294552    ( 0.0000,  0.0000,  0.0000)
  40 H      0.273054    0.491194   19.370063    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630385    3.197737   18.607223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:22  -3.81   +inf  -154.451688    3      1      
iter:   2  04:04:28  -4.64  -3.88  -154.451608    2      1      
iter:   3  04:06:34  -5.12  -3.95  -154.451396    2      1      
iter:   4  04:08:41  -5.15  -4.12  -154.451226    2      1      
iter:   5  04:10:47  -5.80  -4.11  -154.451221    2      1      
iter:   6  04:12:54  -6.36  -4.12  -154.451191    3      1      
iter:   7  04:14:59  -5.69  -4.28  -154.451139    3      1      
iter:   8  04:17:04  -6.16  -4.31  -154.451148    2      1      
iter:   9  04:19:09  -6.21  -4.41  -154.451162    2      1      
iter:  10  04:21:16  -6.63  -4.59  -154.451143    2      1      
iter:  11  04:23:22  -7.14  -4.70  -154.451131    2      1      
iter:  12  04:25:29  -6.65  -4.72  -154.451100    2      1      
iter:  13  04:27:35  -6.86  -4.74  -154.451090    2      1      
iter:  14  04:29:40  -7.23  -5.00  -154.451085    2      1      
iter:  15  04:31:45  -7.94  -4.99  -154.451085    2      1      

Converged after 15 iterations.

Dipole moment: (-9.484617, -12.184098, -0.380462) |e|*Ang

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

Kinetic:       -452.281119
Potential:     +328.898823
External:        +0.000000
XC:             -37.646770
Entropy (-ST):   -0.326912
Local:           +6.741437
--------------------------
Free energy:   -154.614541
Extrapolated:  -154.451085

Fermi level: -5.04077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78523    0.22209
  0   208     -5.35950    0.21341
  0   209     -5.33929    0.21153
  0   210     -5.31701    0.20902

  1   207     -5.37947    0.42991
  1   208     -5.15181    0.33432
  1   209     -5.08559    0.27121
  1   210     -4.77725    0.02974



Forces in eV/Ang:
  0 Cu   -0.00676    0.00780    0.05115
  1 Cu   -0.04236    0.00983   -0.15062
  2 Cu    0.01234    0.01137   -0.00509
  3 Cu    0.00498    0.00001   -0.01669
  4 Cu   -0.04371    0.05865   -0.00230
  5 Cu    0.04250   -0.09765   -0.12575
  6 Cu   -0.00198   -0.00127    0.00833
  7 Cu    0.01175   -0.01662    0.02302
  8 Cu    0.07158   -0.05675   -0.00223
  9 Cu   -0.08243    0.09676   -0.13001
 10 Cu    0.00438   -0.00525   -0.01073
 11 Cu   -0.01531    0.00734    0.01737
 12 Cu    0.08441   -0.03145   -0.00621
 13 Cu    0.00874    0.09602    0.01436
 14 Cu   -0.00183   -0.00755   -0.00080
 15 Cu   -0.01041   -0.00238    0.00910
 16 Cu    0.03932    0.06552    0.07418
 17 Cu    0.04568    0.00442   -0.01182
 18 Cu   -0.00078   -0.00598   -0.00286
 19 Cu    0.01363   -0.00211    0.07629
 20 Cu   -0.03308    0.01810    0.04108
 21 Cu    0.11937    0.07816   -0.07967
 22 Cu    0.00426    0.00201    0.00689
 23 Cu    0.00569   -0.00002   -0.00222
 24 Cu   -0.07664    0.01053    0.00327
 25 Cu    0.06667   -0.00120    0.00684
 26 Cu   -0.00730   -0.01038    0.00098
 27 Cu    0.01006    0.00967    0.01046
 28 Cu    0.00458   -0.00402    0.11502
 29 Cu   -0.00952    0.00334    0.01476
 30 Cu    0.00112   -0.00433   -0.00081
 31 Cu   -0.01842    0.01363    0.00667
 32 Cu   -0.03776   -0.07026    0.07894
 33 Cu    0.00395    0.11257   -0.13818
 34 Cu   -0.00937    0.00162   -0.01604
 35 Cu    0.01229    0.02813   -0.05304
 36 N    -0.00079   -0.00760    0.00351
 37 O    -0.00066    0.03662    0.08585
 38 C    -0.04418    0.02018   -0.14372
 39 N     0.05714   -0.14911    0.12830
 40 H     0.01971    0.08116    0.08043
 41 H    -0.00287   -0.00472   -0.00131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579857    3.157706   17.586756    ( 0.0000,  0.0000,  0.0000)
  37 O      2.545514    1.873801   20.998898    ( 0.0000,  0.0000,  0.0000)
  38 C      1.562153    1.359171   20.593782    ( 0.0000,  0.0000,  0.0000)
  39 N      0.492549    0.855163   20.297675    ( 0.0000,  0.0000,  0.0000)
  40 H      0.267587    0.490075   19.374962    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630255    3.197693   18.607324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:45:38  -3.78   +inf  -154.451522    3      1      
iter:   2  04:47:43  -4.60  -3.97  -154.451469    2      1      
iter:   3  04:49:50  -5.10  -4.03  -154.451212    2      1      
iter:   4  04:51:57  -4.98  -4.18  -154.450992    2      1      
iter:   5  04:54:03  -5.72  -4.28  -154.451000    2      1      
iter:   6  04:56:09  -5.85  -4.27  -154.451010    2      1      
iter:   7  04:58:14  -5.46  -4.26  -154.451048    3      1      
iter:   8  05:00:19  -6.15  -4.33  -154.451056    2      1      
iter:   9  05:02:25  -6.20  -4.33  -154.450986    2      1      
iter:  10  05:04:31  -6.35  -4.64  -154.450999    2      1      
iter:  11  05:06:38  -6.74  -4.71  -154.450974    2      1      
iter:  12  05:08:44  -6.83  -4.85  -154.450970    2      1      
iter:  13  05:10:49  -6.61  -4.88  -154.450987    2      1      
iter:  14  05:12:52  -7.34  -4.90  -154.450991    2      1      
iter:  15  05:14:55  -7.46  -4.92  -154.450984    2      1      

Converged after 15 iterations.

Dipole moment: (-9.502598, -12.175753, -0.381644) |e|*Ang

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

Kinetic:       -452.205119
Potential:     +328.837102
External:        +0.000000
XC:             -37.661562
Entropy (-ST):   -0.326854
Local:           +6.742023
--------------------------
Free energy:   -154.614411
Extrapolated:  -154.450984

Fermi level: -5.04207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78650    0.22209
  0   208     -5.36080    0.21341
  0   209     -5.34080    0.21155
  0   210     -5.31857    0.20906

  1   207     -5.38072    0.42990
  1   208     -5.15321    0.33440
  1   209     -5.08686    0.27117
  1   210     -4.77851    0.02973



Forces in eV/Ang:
  0 Cu   -0.00678    0.00781    0.05063
  1 Cu   -0.04218    0.01013   -0.15164
  2 Cu    0.01236    0.01117   -0.00513
  3 Cu    0.00517   -0.00032   -0.01589
  4 Cu   -0.04325    0.05891   -0.00301
  5 Cu    0.04315   -0.09726   -0.12613
  6 Cu   -0.00166   -0.00143    0.00746
  7 Cu    0.01244   -0.01727    0.02302
  8 Cu    0.07177   -0.05650   -0.00274
  9 Cu   -0.08181    0.09664   -0.13059
 10 Cu    0.00366   -0.00504   -0.01030
 11 Cu   -0.01645    0.00792    0.01733
 12 Cu    0.08447   -0.03154   -0.00638
 13 Cu    0.00880    0.09571    0.01380
 14 Cu   -0.00229   -0.00667   -0.00076
 15 Cu   -0.01175   -0.00201    0.00866
 16 Cu    0.03913    0.06570    0.07378
 17 Cu    0.04517    0.00488   -0.01248
 18 Cu   -0.00005   -0.00596   -0.00310
 19 Cu    0.01478   -0.00164    0.07662
 20 Cu   -0.03290    0.01814    0.04146
 21 Cu    0.11940    0.07751   -0.07972
 22 Cu    0.00476    0.00167    0.00552
 23 Cu    0.00655   -0.00100   -0.00246
 24 Cu   -0.07676    0.00989    0.00300
 25 Cu    0.06635   -0.00147    0.00571
 26 Cu   -0.00724   -0.01040    0.00099
 27 Cu    0.01153    0.00951    0.01044
 28 Cu    0.00435   -0.00409    0.11443
 29 Cu   -0.00951    0.00339    0.01412
 30 Cu   -0.00001   -0.00400   -0.00058
 31 Cu   -0.01978    0.01489    0.00725
 32 Cu   -0.03800   -0.07009    0.07874
 33 Cu    0.00352    0.11230   -0.13883
 34 Cu   -0.00911    0.00109   -0.01686
 35 Cu    0.01307    0.02625   -0.05166
 36 N    -0.00410   -0.00400   -0.00119
 37 O    -0.07077    0.04219    0.04692
 38 C     0.11616    0.05651   -0.07960
 39 N    -0.05450   -0.23655    0.05440
 40 H     0.02506    0.10436    0.09580
 41 H    -0.00237   -0.00536   -0.00210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579756    3.157718   17.586784    ( 0.0000,  0.0000,  0.0000)
  37 O      2.546330    1.869485   20.999472    ( 0.0000,  0.0000,  0.0000)
  38 C      1.561708    1.360862   20.594600    ( 0.0000,  0.0000,  0.0000)
  39 N      0.490522    0.856278   20.300469    ( 0.0000,  0.0000,  0.0000)
  40 H      0.262702    0.489494   19.379937    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630121    3.197615   18.607423    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:32:41  -3.84   +inf  -154.451200    3      1      
iter:   2  05:34:46  -4.65  -3.96  -154.451171    2      1      
iter:   3  05:36:52  -5.00  -4.00  -154.450932    3      1      
iter:   4  05:38:59  -5.12  -4.19  -154.450903    3      1      
iter:   5  05:41:05  -5.83  -4.21  -154.450886    2      1      
iter:   6  05:43:12  -5.86  -4.25  -154.450807    2      1      
iter:   7  05:45:18  -5.65  -4.35  -154.450793    3      1      
iter:   8  05:47:24  -6.02  -4.29  -154.450761    3      1      
iter:   9  05:49:29  -6.45  -4.63  -154.450766    2      1      
iter:  10  05:51:34  -6.24  -4.65  -154.450763    2      1      
iter:  11  05:53:40  -6.64  -4.90  -154.450770    2      1      
iter:  12  05:55:46  -7.14  -4.91  -154.450756    2      1      
iter:  13  05:57:52  -7.32  -5.06  -154.450760    2      1      
iter:  14  05:59:59  -7.58  -5.03  -154.450754    2      1      

Converged after 14 iterations.

Dipole moment: (-9.517078, -12.169394, -0.380150) |e|*Ang

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

Kinetic:       -452.167981
Potential:     +328.809419
External:        +0.000000
XC:             -37.675327
Entropy (-ST):   -0.326892
Local:           +6.746581
--------------------------
Free energy:   -154.614200
Extrapolated:  -154.450754

Fermi level: -5.04080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78523    0.22209
  0   208     -5.35945    0.21341
  0   209     -5.33951    0.21155
  0   210     -5.31721    0.20905

  1   207     -5.37950    0.42991
  1   208     -5.15191    0.33437
  1   209     -5.08558    0.27116
  1   210     -4.77735    0.02976



Forces in eV/Ang:
  0 Cu   -0.00692    0.00784    0.04933
  1 Cu   -0.04326    0.00989   -0.15155
  2 Cu    0.01234    0.01117   -0.00461
  3 Cu    0.00460    0.00022   -0.01511
  4 Cu   -0.04372    0.05819   -0.00443
  5 Cu    0.04252   -0.09877   -0.12638
  6 Cu   -0.00185   -0.00168    0.00909
  7 Cu    0.01195   -0.01638    0.02495
  8 Cu    0.07082   -0.05680   -0.00445
  9 Cu   -0.08346    0.09682   -0.13064
 10 Cu    0.00384   -0.00488   -0.01001
 11 Cu   -0.01506    0.00693    0.01892
 12 Cu    0.08373   -0.03099   -0.00832
 13 Cu    0.00883    0.09673    0.01359
 14 Cu   -0.00238   -0.00712    0.00050
 15 Cu   -0.00960   -0.00223    0.01044
 16 Cu    0.03918    0.06508    0.07220
 17 Cu    0.04587    0.00441   -0.01274
 18 Cu   -0.00050   -0.00636   -0.00116
 19 Cu    0.01356   -0.00127    0.07676
 20 Cu   -0.03304    0.01768    0.03898
 21 Cu    0.12048    0.07815   -0.08017
 22 Cu    0.00447    0.00200    0.00796
 23 Cu    0.00644   -0.00038    0.00017
 24 Cu   -0.07583    0.01095    0.00102
 25 Cu    0.06742   -0.00118    0.00554
 26 Cu   -0.00692   -0.01038    0.00186
 27 Cu    0.00993    0.00930    0.01298
 28 Cu    0.00475   -0.00370    0.11269
 29 Cu   -0.00965    0.00323    0.01358
 30 Cu    0.00068   -0.00423    0.00021
 31 Cu   -0.01928    0.01380    0.00880
 32 Cu   -0.03703   -0.07011    0.07687
 33 Cu    0.00394    0.11297   -0.13930
 34 Cu   -0.00900    0.00177   -0.01553
 35 Cu    0.01145    0.02720   -0.05091
 36 N     0.00042   -0.00619    0.00405
 37 O     0.03945    0.13728    0.07822
 38 C    -0.07125   -0.07500   -0.14483
 39 N     0.04782   -0.18395    0.10336
 40 H     0.02136    0.10620    0.06659
 41 H    -0.00230   -0.00494   -0.00594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579688    3.157691   17.586817    ( 0.0000,  0.0000,  0.0000)
  37 O      2.547147    1.866480   21.000423    ( 0.0000,  0.0000,  0.0000)
  38 C      1.560708    1.361238   20.594844    ( 0.0000,  0.0000,  0.0000)
  39 N      0.489040    0.856227   20.303459    ( 0.0000,  0.0000,  0.0000)
  40 H      0.257478    0.488911   19.384704    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629999    3.197556   18.607488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:25:52  -4.03   +inf  -154.451352    3      1      
iter:   2  06:27:57  -4.84  -3.74  -154.451031    2      1      
iter:   3  06:30:04  -5.36  -3.96  -154.450906    2      1      
iter:   4  06:32:11  -5.35  -4.13  -154.450831    3      1      
iter:   5  06:34:17  -5.95  -4.18  -154.450833    2      1      
iter:   6  06:36:24  -6.39  -4.17  -154.450794    3      1      
iter:   7  06:38:30  -5.94  -4.39  -154.450767    2      1      
iter:   8  06:40:35  -6.64  -4.61  -154.450770    2      1      
iter:   9  06:42:40  -6.46  -4.62  -154.450788    2      1      
iter:  10  06:44:45  -6.81  -4.74  -154.450787    2      1      
iter:  11  06:46:51  -7.53  -4.83  -154.450782    2      1      

Converged after 11 iterations.

Dipole moment: (-9.532636, -12.169352, -0.379934) |e|*Ang

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

Kinetic:       -452.085260
Potential:     +328.733155
External:        +0.000000
XC:             -37.682270
Entropy (-ST):   -0.326852
Local:           +6.747018
--------------------------
Free energy:   -154.614208
Extrapolated:  -154.450782

Fermi level: -5.04059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78493    0.22209
  0   208     -5.35912    0.21340
  0   209     -5.33938    0.21156
  0   210     -5.31712    0.20906

  1   207     -5.37929    0.42991
  1   208     -5.15171    0.33439
  1   209     -5.08541    0.27121
  1   210     -4.77700    0.02972



Forces in eV/Ang:
  0 Cu   -0.00704    0.00767    0.05172
  1 Cu   -0.04341    0.01012   -0.15009
  2 Cu    0.01317    0.01130   -0.00722
  3 Cu    0.00516    0.00037   -0.01665
  4 Cu   -0.04338    0.05852   -0.00262
  5 Cu    0.04329   -0.09869   -0.12493
  6 Cu   -0.00136   -0.00170    0.00694
  7 Cu    0.01373   -0.01655    0.02071
  8 Cu    0.07090   -0.05674   -0.00257
  9 Cu   -0.08341    0.09676   -0.12955
 10 Cu    0.00279   -0.00479   -0.01243
 11 Cu   -0.01679    0.00722    0.01524
 12 Cu    0.08391   -0.03118   -0.00658
 13 Cu    0.00863    0.09668    0.01442
 14 Cu   -0.00338   -0.00576   -0.00186
 15 Cu   -0.01104   -0.00136    0.00817
 16 Cu    0.03916    0.06557    0.07416
 17 Cu    0.04533    0.00493   -0.01153
 18 Cu    0.00056   -0.00634   -0.00218
 19 Cu    0.01448    0.00005    0.07620
 20 Cu   -0.03268    0.01770    0.04056
 21 Cu    0.12096    0.07752   -0.07873
 22 Cu    0.00522    0.00133    0.00590
 23 Cu    0.00903   -0.00158   -0.00393
 24 Cu   -0.07591    0.01024    0.00291
 25 Cu    0.06778   -0.00156    0.00675
 26 Cu   -0.00689   -0.01043   -0.00026
 27 Cu    0.01097    0.00758    0.00827
 28 Cu    0.00442   -0.00350    0.11437
 29 Cu   -0.00989    0.00355    0.01466
 30 Cu   -0.00099   -0.00346   -0.00161
 31 Cu   -0.02234    0.01582    0.00565
 32 Cu   -0.03749   -0.07007    0.07904
 33 Cu    0.00349    0.11286   -0.13767
 34 Cu   -0.00879    0.00035   -0.01774
 35 Cu    0.01062    0.02399   -0.05395
 36 N    -0.00195   -0.00200    0.00138
 37 O     0.00682    0.15420    0.04027
 38 C    -0.04451   -0.08429   -0.13051
 39 N     0.07128   -0.16268    0.09579
 40 H     0.01052    0.10442    0.05548
 41 H    -0.00254   -0.00554   -0.00597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579576    3.157679   17.586821    ( 0.0000,  0.0000,  0.0000)
  37 O      2.548078    1.863540   21.000748    ( 0.0000,  0.0000,  0.0000)
  38 C      1.560052    1.361934   20.594784    ( 0.0000,  0.0000,  0.0000)
  39 N      0.488058    0.856248   20.306774    ( 0.0000,  0.0000,  0.0000)
  40 H      0.253185    0.488972   19.389274    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629858    3.197436   18.607554    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:13:09  -4.04   +inf  -154.450792    3      1      
iter:   2  07:15:15  -4.84  -4.09  -154.450784    2      1      
iter:   3  07:17:21  -5.39  -4.14  -154.450765    2      1      
iter:   4  07:19:28  -5.33  -4.17  -154.450717    3      1      
iter:   5  07:21:34  -5.68  -4.36  -154.450744    2      1      
iter:   6  07:23:41  -5.97  -4.41  -154.450654    2      1      
iter:   7  07:25:47  -6.08  -4.51  -154.450686    3      1      
iter:   8  07:27:52  -6.71  -4.64  -154.450697    2      1      
iter:   9  07:29:57  -6.42  -4.67  -154.450672    2      1      
iter:  10  07:32:03  -6.58  -4.70  -154.450661    2      1      
iter:  11  07:34:09  -7.27  -4.91  -154.450664    2      1      
iter:  12  07:36:15  -7.54  -4.99  -154.450666    2      1      

Converged after 12 iterations.

Dipole moment: (-9.544033, -12.166722, -0.380956) |e|*Ang

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

Kinetic:       -452.154684
Potential:     +328.799195
External:        +0.000000
XC:             -37.682473
Entropy (-ST):   -0.326887
Local:           +6.750739
--------------------------
Free energy:   -154.614110
Extrapolated:  -154.450666

Fermi level: -5.04140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78582    0.22209
  0   208     -5.35974    0.21338
  0   209     -5.34008    0.21155
  0   210     -5.31777    0.20904

  1   207     -5.38014    0.42991
  1   208     -5.15245    0.33432
  1   209     -5.08622    0.27120
  1   210     -4.77790    0.02974



Forces in eV/Ang:
  0 Cu   -0.00693    0.00779    0.05076
  1 Cu   -0.04313    0.01003   -0.15141
  2 Cu    0.01259    0.01131   -0.00568
  3 Cu    0.00520    0.00039   -0.01444
  4 Cu   -0.04363    0.05826   -0.00295
  5 Cu    0.04277   -0.09851   -0.12596
  6 Cu   -0.00161   -0.00158    0.00783
  7 Cu    0.01287   -0.01679    0.02294
  8 Cu    0.07078   -0.05681   -0.00291
  9 Cu   -0.08320    0.09673   -0.13034
 10 Cu    0.00350   -0.00498   -0.01125
 11 Cu   -0.01617    0.00742    0.01709
 12 Cu    0.08375   -0.03098   -0.00682
 13 Cu    0.00881    0.09660    0.01395
 14 Cu   -0.00248   -0.00666   -0.00079
 15 Cu   -0.01092   -0.00147    0.00967
 16 Cu    0.03922    0.06523    0.07376
 17 Cu    0.04568    0.00462   -0.01236
 18 Cu   -0.00018   -0.00605   -0.00241
 19 Cu    0.01298   -0.00225    0.07622
 20 Cu   -0.03292    0.01764    0.04075
 21 Cu    0.12048    0.07795   -0.07954
 22 Cu    0.00480    0.00161    0.00660
 23 Cu    0.00715   -0.00076   -0.00242
 24 Cu   -0.07585    0.01080    0.00264
 25 Cu    0.06733   -0.00131    0.00602
 26 Cu   -0.00703   -0.01037    0.00061
 27 Cu    0.01074    0.00867    0.01000
 28 Cu    0.00464   -0.00361    0.11426
 29 Cu   -0.00972    0.00334    0.01398
 30 Cu    0.00010   -0.00400   -0.00082
 31 Cu   -0.02102    0.01498    0.00756
 32 Cu   -0.03710   -0.07017    0.07844
 33 Cu    0.00371    0.11276   -0.13890
 34 Cu   -0.00907    0.00107   -0.01639
 35 Cu    0.01179    0.02638   -0.05225
 36 N     0.00388   -0.00442    0.00711
 37 O     0.00868    0.19428    0.02317
 38 C    -0.02813   -0.10204   -0.10381
 39 N     0.05995   -0.17159    0.09205
 40 H     0.01180    0.10262    0.03872
 41 H    -0.00187   -0.00542   -0.00940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579530    3.157629   17.586873    ( 0.0000,  0.0000,  0.0000)
  37 O      2.548565    1.861237   21.001082    ( 0.0000,  0.0000,  0.0000)
  38 C      1.559680    1.362067   20.594835    ( 0.0000,  0.0000,  0.0000)
  39 N      0.487157    0.855522   20.310154    ( 0.0000,  0.0000,  0.0000)
  40 H      0.248526    0.488821   19.393649    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629730    3.197333   18.607583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:02:22  -4.13   +inf  -154.450886    3      1      
iter:   2  08:04:28  -4.97  -4.06  -154.450844    2      1      
iter:   3  08:06:35  -5.53  -4.19  -154.450794    2      1      
iter:   4  08:08:41  -5.10  -4.30  -154.450699    2      1      
iter:   5  08:10:47  -5.56  -4.45  -154.450750    2      1      
iter:   6  08:12:52  -6.15  -4.42  -154.450674    2      1      
iter:   7  08:14:57  -5.57  -4.57  -154.450704    3      1      
iter:   8  08:17:03  -6.56  -4.67  -154.450663    2      1      
iter:   9  08:19:09  -6.53  -4.95  -154.450660    2      1      
iter:  10  08:21:16  -7.35  -4.89  -154.450657    2      1      
iter:  11  08:23:22  -7.58  -4.97  -154.450656    2      1      

Converged after 11 iterations.

Dipole moment: (-9.555373, -12.169085, -0.380778) |e|*Ang

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

Kinetic:       -452.079788
Potential:     +328.732797
External:        +0.000000
XC:             -37.692360
Entropy (-ST):   -0.326889
Local:           +6.752140
--------------------------
Free energy:   -154.614100
Extrapolated:  -154.450656

Fermi level: -5.04157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78591    0.22209
  0   208     -5.35982    0.21337
  0   209     -5.34026    0.21155
  0   210     -5.31794    0.20904

  1   207     -5.38033    0.42992
  1   208     -5.15256    0.33427
  1   209     -5.08646    0.27128
  1   210     -4.77802    0.02973



Forces in eV/Ang:
  0 Cu   -0.00703    0.00780    0.04997
  1 Cu   -0.04335    0.00984   -0.15110
  2 Cu    0.01266    0.01117   -0.00590
  3 Cu    0.00507    0.00082   -0.01478
  4 Cu   -0.04358    0.05839   -0.00402
  5 Cu    0.04273   -0.09888   -0.12612
  6 Cu   -0.00186   -0.00165    0.00829
  7 Cu    0.01263   -0.01636    0.02244
  8 Cu    0.07104   -0.05681   -0.00407
  9 Cu   -0.08356    0.09689   -0.13036
 10 Cu    0.00341   -0.00491   -0.01095
 11 Cu   -0.01547    0.00680    0.01642
 12 Cu    0.08401   -0.03117   -0.00803
 13 Cu    0.00871    0.09667    0.01371
 14 Cu   -0.00265   -0.00670   -0.00063
 15 Cu   -0.01004   -0.00204    0.00908
 16 Cu    0.03913    0.06545    0.07262
 17 Cu    0.04565    0.00452   -0.01258
 18 Cu   -0.00016   -0.00631   -0.00172
 19 Cu    0.01274   -0.00160    0.07628
 20 Cu   -0.03283    0.01781    0.03933
 21 Cu    0.12064    0.07805   -0.08007
 22 Cu    0.00474    0.00180    0.00735
 23 Cu    0.00740   -0.00083   -0.00235
 24 Cu   -0.07602    0.01054    0.00138
 25 Cu    0.06764   -0.00132    0.00591
 26 Cu   -0.00700   -0.01030    0.00099
 27 Cu    0.01029    0.00858    0.00973
 28 Cu    0.00466   -0.00371    0.11301
 29 Cu   -0.00968    0.00338    0.01373
 30 Cu    0.00026   -0.00396   -0.00066
 31 Cu   -0.02111    0.01498    0.00713
 32 Cu   -0.03745   -0.07009    0.07741
 33 Cu    0.00391    0.11309   -0.13885
 34 Cu   -0.00888    0.00124   -0.01638
 35 Cu    0.01095    0.02520   -0.05230
 36 N     0.00355   -0.00282    0.00603
 37 O     0.02276    0.22603    0.01159
 38 C    -0.04368   -0.13019   -0.09524
 39 N     0.07945   -0.16271    0.07933
 40 H     0.01000    0.10413    0.02887
 41 H    -0.00153   -0.00542   -0.00763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579483    3.157552   17.586933    ( 0.0000,  0.0000,  0.0000)
  37 O      2.549762    1.859486   21.000925    ( 0.0000,  0.0000,  0.0000)
  38 C      1.559532    1.362270   20.594462    ( 0.0000,  0.0000,  0.0000)
  39 N      0.486644    0.854286   20.313877    ( 0.0000,  0.0000,  0.0000)
  40 H      0.245231    0.489646   19.397784    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629589    3.197152   18.607621    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:53:39  -4.12   +inf  -154.451097    3      1      
iter:   2  08:55:45  -4.94  -4.15  -154.451080    2      1      
iter:   3  08:57:51  -5.49  -4.21  -154.451043    2      1      
iter:   4  08:59:58  -5.23  -4.25  -154.450965    3      1      
iter:   5  09:02:04  -5.83  -4.42  -154.450975    2      1      
iter:   6  09:04:11  -6.50  -4.42  -154.450944    2      1      
iter:   7  09:06:17  -6.13  -4.55  -154.450923    2      1      
iter:   8  09:08:22  -6.09  -4.67  -154.450935    2      1      
iter:   9  09:10:26  -6.43  -4.85  -154.450950    2      1      
iter:  10  09:12:32  -6.51  -4.84  -154.450923    2      1      
iter:  11  09:14:38  -6.09  -5.02  -154.450937    2      1      
iter:  12  09:16:44  -7.12  -5.08  -154.450935    2      1      
iter:  13  09:18:50  -7.31  -5.08  -154.450927    2      1      
iter:  14  09:20:57  -6.84  -5.30  -154.450924    2      1      
iter:  15  09:23:00  -7.75  -5.49  -154.450924    2      1      

Converged after 15 iterations.

Dipole moment: (-9.563025, -12.171052, -0.381756) |e|*Ang

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

Kinetic:       -452.107400
Potential:     +328.756832
External:        +0.000000
XC:             -37.687188
Entropy (-ST):   -0.326891
Local:           +6.750278
--------------------------
Free energy:   -154.614369
Extrapolated:  -154.450924

Fermi level: -5.04243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78676    0.22209
  0   208     -5.36055    0.21336
  0   209     -5.34111    0.21155
  0   210     -5.31880    0.20904

  1   207     -5.38118    0.42992
  1   208     -5.15340    0.33426
  1   209     -5.08730    0.27126
  1   210     -4.77892    0.02974



Forces in eV/Ang:
  0 Cu   -0.00693    0.00783    0.05067
  1 Cu   -0.04309    0.00999   -0.15139
  2 Cu    0.01252    0.01108   -0.00524
  3 Cu    0.00482    0.00002   -0.01550
  4 Cu   -0.04363    0.05823   -0.00301
  5 Cu    0.04269   -0.09852   -0.12594
  6 Cu   -0.00187   -0.00163    0.00807
  7 Cu    0.01211   -0.01670    0.02292
  8 Cu    0.07082   -0.05679   -0.00299
  9 Cu   -0.08316    0.09673   -0.13020
 10 Cu    0.00357   -0.00490   -0.01027
 11 Cu   -0.01576    0.00726    0.01691
 12 Cu    0.08372   -0.03100   -0.00686
 13 Cu    0.00887    0.09662    0.01402
 14 Cu   -0.00231   -0.00688   -0.00026
 15 Cu   -0.01025   -0.00194    0.00857
 16 Cu    0.03914    0.06516    0.07361
 17 Cu    0.04574    0.00457   -0.01240
 18 Cu   -0.00014   -0.00616   -0.00237
 19 Cu    0.01310   -0.00205    0.07449
 20 Cu   -0.03298    0.01764    0.04064
 21 Cu    0.12041    0.07803   -0.07956
 22 Cu    0.00466    0.00188    0.00689
 23 Cu    0.00658   -0.00046   -0.00205
 24 Cu   -0.07581    0.01086    0.00262
 25 Cu    0.06724   -0.00123    0.00588
 26 Cu   -0.00719   -0.01027    0.00086
 27 Cu    0.01054    0.00915    0.01093
 28 Cu    0.00471   -0.00365    0.11420
 29 Cu   -0.00972    0.00328    0.01401
 30 Cu    0.00032   -0.00415   -0.00046
 31 Cu   -0.02089    0.01486    0.00792
 32 Cu   -0.03708   -0.07011    0.07842
 33 Cu    0.00378    0.11277   -0.13896
 34 Cu   -0.00890    0.00130   -0.01620
 35 Cu    0.01203    0.02510   -0.05102
 36 N     0.00570   -0.00174    0.00224
 37 O    -0.01590    0.22730   -0.00897
 38 C    -0.00827   -0.12892   -0.04396
 39 N     0.07867   -0.17336    0.10050
 40 H     0.00242    0.09958    0.00858
 41 H    -0.00050   -0.00492   -0.00653

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579460    3.157453   17.586925    ( 0.0000,  0.0000,  0.0000)
  37 O      2.549704    1.858438   21.000981    ( 0.0000,  0.0000,  0.0000)
  38 C      1.559828    1.361586   20.594269    ( 0.0000,  0.0000,  0.0000)
  39 N      0.486552    0.851344   20.318169    ( 0.0000,  0.0000,  0.0000)
  40 H      0.240901    0.490174   19.401928    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629465    3.197004   18.607670    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:40:52  -4.02   +inf  -154.451944    3      1      
iter:   2  09:42:57  -4.87  -3.99  -154.451898    2      1      
iter:   3  09:45:04  -5.43  -4.18  -154.451873    2      1      
iter:   4  09:47:10  -5.40  -4.32  -154.451800    3      1      
iter:   5  09:49:17  -5.78  -4.51  -154.451805    2      1      
iter:   6  09:51:23  -6.10  -4.49  -154.451789    2      1      
iter:   7  09:53:30  -5.78  -4.65  -154.451822    3      1      
iter:   8  09:55:36  -6.62  -4.70  -154.451781    2      1      
iter:   9  09:57:42  -6.66  -4.91  -154.451774    2      1      
iter:  10  09:59:48  -7.09  -4.95  -154.451775    2      1      
iter:  11  10:01:52  -7.13  -5.03  -154.451776    2      1      
iter:  12  10:03:57  -7.51  -5.08  -154.451777    2      1      

Converged after 12 iterations.

Dipole moment: (-9.569707, -12.181677, -0.382290) |e|*Ang

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

Kinetic:       -452.070079
Potential:     +328.721951
External:        +0.000000
XC:             -37.692679
Entropy (-ST):   -0.326890
Local:           +6.752475
--------------------------
Free energy:   -154.615222
Extrapolated:  -154.451777

Fermi level: -5.04320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78752    0.22209
  0   208     -5.36126    0.21336
  0   209     -5.34196    0.21156
  0   210     -5.31964    0.20905

  1   207     -5.38196    0.42992
  1   208     -5.15415    0.33424
  1   209     -5.08808    0.27127
  1   210     -4.77970    0.02974



Forces in eV/Ang:
  0 Cu   -0.00698    0.00781    0.04974
  1 Cu   -0.04320    0.00996   -0.15163
  2 Cu    0.01268    0.01107   -0.00523
  3 Cu    0.00480    0.00025   -0.01409
  4 Cu   -0.04361    0.05830   -0.00402
  5 Cu    0.04276   -0.09864   -0.12626
  6 Cu   -0.00176   -0.00161    0.00835
  7 Cu    0.01229   -0.01652    0.02346
  8 Cu    0.07087   -0.05683   -0.00398
  9 Cu   -0.08328    0.09679   -0.13060
 10 Cu    0.00344   -0.00484   -0.01022
 11 Cu   -0.01575    0.00701    0.01710
 12 Cu    0.08384   -0.03104   -0.00793
 13 Cu    0.00881    0.09660    0.01358
 14 Cu   -0.00261   -0.00673    0.00004
 15 Cu   -0.00993   -0.00196    0.00918
 16 Cu    0.03914    0.06529    0.07270
 17 Cu    0.04564    0.00459   -0.01275
 18 Cu   -0.00009   -0.00625   -0.00166
 19 Cu    0.01267   -0.00185    0.07550
 20 Cu   -0.03289    0.01766    0.03956
 21 Cu    0.12050    0.07799   -0.07999
 22 Cu    0.00467    0.00175    0.00732
 23 Cu    0.00714   -0.00058   -0.00169
 24 Cu   -0.07588    0.01074    0.00154
 25 Cu    0.06740   -0.00128    0.00562
 26 Cu   -0.00705   -0.01031    0.00115
 27 Cu    0.01045    0.00867    0.01101
 28 Cu    0.00467   -0.00366    0.11316
 29 Cu   -0.00968    0.00332    0.01359
 30 Cu    0.00016   -0.00401   -0.00004
 31 Cu   -0.02087    0.01492    0.00808
 32 Cu   -0.03724   -0.07011    0.07743
 33 Cu    0.00380    0.11290   -0.13926
 34 Cu   -0.00880    0.00123   -0.01591
 35 Cu    0.01143    0.02416   -0.05028
 36 N     0.00563    0.00074    0.00493
 37 O     0.01541    0.25211   -0.01300
 38 C    -0.05106   -0.15320   -0.03773
 39 N     0.10817   -0.12493    0.09197
 40 H    -0.00252    0.10044    0.00578
 41 H    -0.00035   -0.00486   -0.00898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579448    3.157325   17.586922    ( 0.0000,  0.0000,  0.0000)
  37 O      2.549768    1.858797   21.000486    ( 0.0000,  0.0000,  0.0000)
  38 C      1.560728    1.360216   20.593398    ( 0.0000,  0.0000,  0.0000)
  39 N      0.487667    0.846575   20.323375    ( 0.0000,  0.0000,  0.0000)
  40 H      0.237844    0.491964   19.405737    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629332    3.196760   18.607664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:26:04  -3.79   +inf  -154.453199    3      1      
iter:   2  10:28:09  -4.62  -3.96  -154.453176    2      1      
iter:   3  10:30:16  -5.18  -4.13  -154.453144    2      1      
iter:   4  10:32:22  -5.34  -4.24  -154.453099    3      1      
iter:   5  10:34:29  -5.71  -4.27  -154.453106    2      1      
iter:   6  10:36:35  -6.07  -4.24  -154.453064    3      1      
iter:   7  10:38:41  -5.97  -4.60  -154.453064    2      1      
iter:   8  10:40:46  -6.27  -4.62  -154.453068    2      1      
iter:   9  10:42:51  -6.54  -4.82  -154.453077    2      1      
iter:  10  10:44:57  -7.38  -4.89  -154.453070    2      1      
iter:  11  10:47:03  -6.90  -4.93  -154.453058    2      1      
iter:  12  10:49:09  -6.54  -4.97  -154.453053    2      1      
iter:  13  10:51:15  -7.34  -4.98  -154.453053    2      1      
iter:  14  10:53:20  -7.17  -5.02  -154.453056    2      1      
iter:  15  10:55:25  -7.72  -5.32  -154.453057    2      1      

Converged after 15 iterations.

Dipole moment: (-9.568833, -12.198276, -0.384013) |e|*Ang

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

Kinetic:       -452.055581
Potential:     +328.708444
External:        +0.000000
XC:             -37.693107
Entropy (-ST):   -0.326889
Local:           +6.750631
--------------------------
Free energy:   -154.616502
Extrapolated:  -154.453057

Fermi level: -5.04479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78910    0.22209
  0   208     -5.36265    0.21334
  0   209     -5.34346    0.21155
  0   210     -5.32115    0.20904

  1   207     -5.38357    0.42992
  1   208     -5.15564    0.33415
  1   209     -5.08974    0.27134
  1   210     -4.78125    0.02973



Forces in eV/Ang:
  0 Cu   -0.00699    0.00783    0.05114
  1 Cu   -0.04318    0.00998   -0.15106
  2 Cu    0.01266    0.01099   -0.00550
  3 Cu    0.00468    0.00003   -0.01552
  4 Cu   -0.04362    0.05828   -0.00258
  5 Cu    0.04273   -0.09859   -0.12572
  6 Cu   -0.00177   -0.00165    0.00791
  7 Cu    0.01207   -0.01654    0.02267
  8 Cu    0.07087   -0.05683   -0.00259
  9 Cu   -0.08324    0.09678   -0.13011
 10 Cu    0.00342   -0.00477   -0.01032
 11 Cu   -0.01537    0.00726    0.01661
 12 Cu    0.08382   -0.03105   -0.00651
 13 Cu    0.00886    0.09661    0.01410
 14 Cu   -0.00264   -0.00696   -0.00058
 15 Cu   -0.00978   -0.00231    0.00832
 16 Cu    0.03914    0.06527    0.07408
 17 Cu    0.04568    0.00457   -0.01224
 18 Cu   -0.00025   -0.00624   -0.00257
 19 Cu    0.01219   -0.00222    0.07339
 20 Cu   -0.03293    0.01765    0.04101
 21 Cu    0.12047    0.07802   -0.07949
 22 Cu    0.00463    0.00180    0.00684
 23 Cu    0.00659   -0.00023   -0.00204
 24 Cu   -0.07585    0.01078    0.00297
 25 Cu    0.06735   -0.00126    0.00622
 26 Cu   -0.00701   -0.01031    0.00068
 27 Cu    0.01032    0.00886    0.01092
 28 Cu    0.00468   -0.00365    0.11456
 29 Cu   -0.00968    0.00329    0.01416
 30 Cu    0.00031   -0.00395   -0.00076
 31 Cu   -0.02010    0.01436    0.00750
 32 Cu   -0.03720   -0.07012    0.07882
 33 Cu    0.00379    0.11287   -0.13872
 34 Cu   -0.00872    0.00136   -0.01631
 35 Cu    0.01148    0.02402   -0.05036
 36 N     0.00632    0.00295    0.00539
 37 O     0.00679    0.24232   -0.03202
 38 C    -0.03024   -0.13163    0.02177
 39 N     0.06092   -0.02518   -0.00219
 40 H    -0.00419    0.09362   -0.00083
 41 H     0.00057   -0.00420   -0.00829

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579477    3.157219   17.586954    ( 0.0000,  0.0000,  0.0000)
  37 O      2.550331    1.859716   20.999481    ( 0.0000,  0.0000,  0.0000)
  38 C      1.561841    1.358238   20.592828    ( 0.0000,  0.0000,  0.0000)
  39 N      0.488788    0.842471   20.327449    ( 0.0000,  0.0000,  0.0000)
  40 H      0.235496    0.494190   19.409252    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629206    3.196472   18.607628    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:13:12  -3.89   +inf  -154.453776    2      1      
iter:   2  11:15:17  -4.71  -4.05  -154.453778    2      1      
iter:   3  11:17:24  -5.25  -4.17  -154.453721    2      1      
iter:   4  11:19:30  -5.29  -4.31  -154.453635    2      1      
iter:   5  11:21:36  -5.88  -4.44  -154.453637    2      1      
iter:   6  11:23:43  -6.56  -4.46  -154.453635    2      1      
iter:   7  11:25:48  -5.83  -4.51  -154.453667    2      1      
iter:   8  11:27:53  -6.41  -4.53  -154.453660    2      1      
iter:   9  11:29:58  -6.66  -4.67  -154.453639    2      1      
iter:  10  11:32:03  -6.75  -4.87  -154.453623    2      1      
iter:  11  11:34:09  -6.48  -4.99  -154.453616    2      1      
iter:  12  11:36:16  -6.73  -5.03  -154.453621    2      1      
iter:  13  11:38:19  -7.37  -5.04  -154.453623    2      1      
iter:  14  11:40:22  -7.18  -5.16  -154.453626    2      1      
iter:  15  11:42:25  -7.63  -5.31  -154.453627    2      1      

Converged after 15 iterations.

Dipole moment: (-9.567065, -12.212597, -0.384902) |e|*Ang

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

Kinetic:       -452.050466
Potential:     +328.703029
External:        +0.000000
XC:             -37.692533
Entropy (-ST):   -0.326873
Local:           +6.749779
--------------------------
Free energy:   -154.617064
Extrapolated:  -154.453627

Fermi level: -5.04610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79041    0.22209
  0   208     -5.36398    0.21334
  0   209     -5.34487    0.21156
  0   210     -5.32258    0.20905

  1   207     -5.38489    0.42992
  1   208     -5.15693    0.33413
  1   209     -5.09102    0.27131
  1   210     -4.78256    0.02973



Forces in eV/Ang:
  0 Cu   -0.00696    0.00777    0.04989
  1 Cu   -0.04322    0.00992   -0.15149
  2 Cu    0.01281    0.01120   -0.00543
  3 Cu    0.00450    0.00040   -0.01462
  4 Cu   -0.04364    0.05837   -0.00399
  5 Cu    0.04278   -0.09871   -0.12617
  6 Cu   -0.00165   -0.00164    0.00821
  7 Cu    0.01224   -0.01642    0.02313
  8 Cu    0.07091   -0.05684   -0.00402
  9 Cu   -0.08343    0.09685   -0.13065
 10 Cu    0.00346   -0.00482   -0.01029
 11 Cu   -0.01554    0.00670    0.01668
 12 Cu    0.08393   -0.03109   -0.00795
 13 Cu    0.00873    0.09665    0.01351
 14 Cu   -0.00261   -0.00663   -0.00003
 15 Cu   -0.00940   -0.00178    0.00857
 16 Cu    0.03919    0.06535    0.07270
 17 Cu    0.04567    0.00455   -0.01272
 18 Cu   -0.00008   -0.00628   -0.00170
 19 Cu    0.01251   -0.00157    0.07368
 20 Cu   -0.03289    0.01770    0.03946
 21 Cu    0.12056    0.07799   -0.08005
 22 Cu    0.00474    0.00168    0.00732
 23 Cu    0.00732   -0.00057   -0.00171
 24 Cu   -0.07597    0.01069    0.00145
 25 Cu    0.06752   -0.00130    0.00570
 26 Cu   -0.00721   -0.01024    0.00099
 27 Cu    0.01015    0.00866    0.01136
 28 Cu    0.00466   -0.00368    0.11311
 29 Cu   -0.00972    0.00339    0.01361
 30 Cu    0.00003   -0.00409   -0.00008
 31 Cu   -0.02057    0.01452    0.00776
 32 Cu   -0.03730   -0.07014    0.07740
 33 Cu    0.00388    0.11293   -0.13923
 34 Cu   -0.00887    0.00108   -0.01608
 35 Cu    0.01089    0.02226   -0.04934
 36 N     0.00502    0.00382   -0.00031
 37 O    -0.03897    0.20755   -0.05836
 38 C     0.02454   -0.08844    0.07335
 39 N     0.02931    0.04521   -0.02177
 40 H    -0.01919    0.07441   -0.03228
 41 H     0.00127   -0.00393   -0.00484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579507    3.157126   17.586926    ( 0.0000,  0.0000,  0.0000)
  37 O      2.550844    1.861072   20.997924    ( 0.0000,  0.0000,  0.0000)
  38 C      1.563528    1.355868   20.592355    ( 0.0000,  0.0000,  0.0000)
  39 N      0.490218    0.838675   20.331400    ( 0.0000,  0.0000,  0.0000)
  40 H      0.233671    0.496746   19.412071    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629085    3.196133   18.607603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:02:18  -3.86   +inf  -154.454013    2      1      
iter:   2  12:04:24  -4.67  -4.23  -154.454069    2      1      
iter:   3  12:06:31  -5.23  -4.26  -154.454070    2      1      
iter:   4  12:08:37  -5.47  -4.34  -154.454062    3      1      
iter:   5  12:10:44  -5.84  -4.41  -154.454061    2      1      
iter:   6  12:12:50  -6.29  -4.44  -154.454037    2      1      
iter:   7  12:14:56  -6.36  -4.66  -154.454027    2      1      
iter:   8  12:17:01  -6.40  -4.57  -154.454017    2      1      
iter:   9  12:19:06  -7.08  -4.94  -154.454018    2      1      
iter:  10  12:21:12  -7.45  -4.97  -154.454028    2      1      

Converged after 10 iterations.

Dipole moment: (-9.562312, -12.226268, -0.385691) |e|*Ang

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

Kinetic:       -452.018024
Potential:     +328.673711
External:        +0.000000
XC:             -37.696434
Entropy (-ST):   -0.326873
Local:           +6.750157
--------------------------
Free energy:   -154.617464
Extrapolated:  -154.454028

Fermi level: -5.04676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79106    0.22209
  0   208     -5.36455    0.21333
  0   209     -5.34553    0.21156
  0   210     -5.32325    0.20906

  1   207     -5.38555    0.42992
  1   208     -5.15752    0.33408
  1   209     -5.09170    0.27133
  1   210     -4.78321    0.02973



Forces in eV/Ang:
  0 Cu   -0.00697    0.00779    0.05050
  1 Cu   -0.04317    0.00994   -0.15131
  2 Cu    0.01272    0.01110   -0.00573
  3 Cu    0.00468    0.00116   -0.01233
  4 Cu   -0.04360    0.05835   -0.00330
  5 Cu    0.04282   -0.09864   -0.12589
  6 Cu   -0.00177   -0.00163    0.00779
  7 Cu    0.01301   -0.01691    0.02408
  8 Cu    0.07090   -0.05683   -0.00337
  9 Cu   -0.08335    0.09683   -0.13034
 10 Cu    0.00337   -0.00486   -0.01047
 11 Cu   -0.01564    0.00691    0.01663
 12 Cu    0.08387   -0.03108   -0.00723
 13 Cu    0.00876    0.09665    0.01389
 14 Cu   -0.00246   -0.00662   -0.00044
 15 Cu   -0.01013   -0.00160    0.00853
 16 Cu    0.03916    0.06534    0.07337
 17 Cu    0.04567    0.00459   -0.01243
 18 Cu    0.00004   -0.00617   -0.00213
 19 Cu    0.01107   -0.00250    0.07495
 20 Cu   -0.03288    0.01767    0.04026
 21 Cu    0.12056    0.07797   -0.07966
 22 Cu    0.00479    0.00173    0.00694
 23 Cu    0.00741   -0.00108   -0.00151
 24 Cu   -0.07591    0.01070    0.00222
 25 Cu    0.06743   -0.00131    0.00593
 26 Cu   -0.00728   -0.01020    0.00058
 27 Cu    0.01083    0.00882    0.01130
 28 Cu    0.00464   -0.00365    0.11384
 29 Cu   -0.00977    0.00338    0.01394
 30 Cu    0.00002   -0.00408   -0.00038
 31 Cu   -0.02008    0.01438    0.00712
 32 Cu   -0.03728   -0.07014    0.07812
 33 Cu    0.00384    0.11287   -0.13895
 34 Cu   -0.00885    0.00103   -0.01634
 35 Cu    0.01089    0.02200   -0.04855
 36 N     0.00335    0.00568    0.00074
 37 O    -0.05702    0.17797   -0.06517
 38 C     0.04421   -0.04103    0.10692
 39 N     0.00255    0.08003   -0.00048
 40 H    -0.02914    0.06402   -0.04368
 41 H     0.00151   -0.00376   -0.00402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579530    3.157064   17.586921    ( 0.0000,  0.0000,  0.0000)
  37 O      2.551310    1.862340   20.996209    ( 0.0000,  0.0000,  0.0000)
  38 C      1.565333    1.353358   20.592201    ( 0.0000,  0.0000,  0.0000)
  39 N      0.491621    0.835143   20.335592    ( 0.0000,  0.0000,  0.0000)
  40 H      0.231579    0.499113   19.414669    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628967    3.195787   18.607571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:47:25  -3.84   +inf  -154.454467    2      1      
iter:   2  12:49:31  -4.64  -4.05  -154.454478    2      1      
iter:   3  12:51:37  -5.21  -4.21  -154.454475    2      1      
iter:   4  12:53:44  -5.43  -4.31  -154.454437    2      1      
iter:   5  12:55:50  -5.64  -4.40  -154.454438    2      1      
iter:   6  12:57:56  -6.31  -4.36  -154.454411    3      1      
iter:   7  13:00:02  -6.07  -4.67  -154.454417    2      1      
iter:   8  13:02:07  -6.70  -4.62  -154.454411    2      1      
iter:   9  13:04:11  -6.79  -4.77  -154.454410    2      1      
iter:  10  13:06:17  -7.67  -4.92  -154.454409    2      1      

Converged after 10 iterations.

Dipole moment: (-9.557626, -12.240116, -0.386122) |e|*Ang

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

Kinetic:       -451.968191
Potential:     +328.628206
External:        +0.000000
XC:             -37.700681
Entropy (-ST):   -0.326874
Local:           +6.749694
--------------------------
Free energy:   -154.617846
Extrapolated:  -154.454409

Fermi level: -5.04723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79155    0.22209
  0   208     -5.36494    0.21333
  0   209     -5.34600    0.21156
  0   210     -5.32369    0.20905

  1   207     -5.38603    0.42992
  1   208     -5.15791    0.33402
  1   209     -5.09217    0.27134
  1   210     -4.78367    0.02973



Forces in eV/Ang:
  0 Cu   -0.00699    0.00788    0.05045
  1 Cu   -0.04319    0.00983   -0.15099
  2 Cu    0.01277    0.01109   -0.00589
  3 Cu    0.00511    0.00184   -0.01097
  4 Cu   -0.04360    0.05828   -0.00334
  5 Cu    0.04269   -0.09870   -0.12562
  6 Cu   -0.00184   -0.00147    0.00784
  7 Cu    0.01343   -0.01696    0.02418
  8 Cu    0.07096   -0.05682   -0.00339
  9 Cu   -0.08342    0.09690   -0.12997
 10 Cu    0.00361   -0.00488   -0.01044
 11 Cu   -0.01542    0.00687    0.01602
 12 Cu    0.08389   -0.03111   -0.00725
 13 Cu    0.00876    0.09658    0.01420
 14 Cu   -0.00245   -0.00690   -0.00037
 15 Cu   -0.01037   -0.00137    0.00811
 16 Cu    0.03909    0.06529    0.07329
 17 Cu    0.04568    0.00446   -0.01222
 18 Cu   -0.00022   -0.00621   -0.00215
 19 Cu    0.01082   -0.00290    0.07573
 20 Cu   -0.03292    0.01769    0.04020
 21 Cu    0.12047    0.07812   -0.07946
 22 Cu    0.00450    0.00177    0.00704
 23 Cu    0.00730   -0.00130   -0.00205
 24 Cu   -0.07592    0.01076    0.00209
 25 Cu    0.06745   -0.00129    0.00623
 26 Cu   -0.00730   -0.01017    0.00050
 27 Cu    0.01076    0.00899    0.01069
 28 Cu    0.00472   -0.00373    0.11374
 29 Cu   -0.00964    0.00337    0.01420
 30 Cu    0.00034   -0.00412   -0.00042
 31 Cu   -0.02027    0.01426    0.00637
 32 Cu   -0.03730   -0.07010    0.07795
 33 Cu    0.00398    0.11303   -0.13877
 34 Cu   -0.00879    0.00117   -0.01638
 35 Cu    0.01071    0.02135   -0.04861
 36 N     0.00243    0.00570   -0.00096
 37 O    -0.04837    0.15306   -0.05895
 38 C     0.04682    0.00433    0.12757
 39 N    -0.02646    0.10249    0.00004
 40 H    -0.02819    0.06026   -0.02984
 41 H     0.00196   -0.00325   -0.00223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579547    3.157023   17.586906    ( 0.0000,  0.0000,  0.0000)
  37 O      2.552082    1.863541   20.994528    ( 0.0000,  0.0000,  0.0000)
  38 C      1.567123    1.350789   20.592211    ( 0.0000,  0.0000,  0.0000)
  39 N      0.492807    0.831754   20.339632    ( 0.0000,  0.0000,  0.0000)
  40 H      0.229333    0.501383   19.417462    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628854    3.195436   18.607543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:34  -3.86   +inf  -154.454676    3      1      
iter:   2  13:36:40  -4.66  -3.90  -154.454583    2      1      
iter:   3  13:38:46  -5.22  -4.11  -154.454549    2      1      
iter:   4  13:40:52  -5.36  -4.23  -154.454463    3      1      
iter:   5  13:42:59  -5.72  -4.31  -154.454460    2      1      
iter:   6  13:45:05  -6.16  -4.27  -154.454460    3      1      
iter:   7  13:47:12  -5.99  -4.61  -154.454473    2      1      
iter:   8  13:49:17  -6.47  -4.56  -154.454470    2      1      
iter:   9  13:51:22  -6.95  -4.81  -154.454471    2      1      
iter:  10  13:53:27  -6.92  -4.83  -154.454444    2      1      
iter:  11  13:55:33  -6.94  -4.99  -154.454436    2      1      
iter:  12  13:57:40  -7.42  -5.00  -154.454451    2      1      

Converged after 12 iterations.

Dipole moment: (-9.554246, -12.253853, -0.386519) |e|*Ang

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

Kinetic:       -451.995156
Potential:     +328.649703
External:        +0.000000
XC:             -37.693244
Entropy (-ST):   -0.326867
Local:           +6.747680
--------------------------
Free energy:   -154.617884
Extrapolated:  -154.454451

Fermi level: -5.04784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79216    0.22209
  0   208     -5.36545    0.21332
  0   209     -5.34658    0.21156
  0   210     -5.32429    0.20905

  1   207     -5.38667    0.42993
  1   208     -5.15845    0.33396
  1   209     -5.09284    0.27139
  1   210     -4.78423    0.02971



Forces in eV/Ang:
  0 Cu   -0.00703    0.00789    0.05052
  1 Cu   -0.04327    0.00980   -0.15116
  2 Cu    0.01277    0.01103   -0.00604
  3 Cu    0.00484    0.00115   -0.01323
  4 Cu   -0.04361    0.05825   -0.00330
  5 Cu    0.04265   -0.09874   -0.12574
  6 Cu   -0.00182   -0.00148    0.00784
  7 Cu    0.01270   -0.01663    0.02264
  8 Cu    0.07094   -0.05683   -0.00335
  9 Cu   -0.08343    0.09690   -0.13017
 10 Cu    0.00351   -0.00487   -0.01038
 11 Cu   -0.01517    0.00680    0.01551
 12 Cu    0.08390   -0.03109   -0.00724
 13 Cu    0.00881    0.09655    0.01396
 14 Cu   -0.00256   -0.00705   -0.00061
 15 Cu   -0.00969   -0.00178    0.00767
 16 Cu    0.03908    0.06530    0.07340
 17 Cu    0.04566    0.00448   -0.01237
 18 Cu   -0.00034   -0.00615   -0.00250
 19 Cu    0.01145   -0.00252    0.07391
 20 Cu   -0.03289    0.01768    0.04022
 21 Cu    0.12049    0.07817   -0.07963
 22 Cu    0.00448    0.00173    0.00714
 23 Cu    0.00698   -0.00065   -0.00265
 24 Cu   -0.07589    0.01078    0.00209
 25 Cu    0.06749   -0.00131    0.00614
 26 Cu   -0.00717   -0.01020    0.00046
 27 Cu    0.01033    0.00890    0.01016
 28 Cu    0.00473   -0.00372    0.11379
 29 Cu   -0.00958    0.00335    0.01399
 30 Cu    0.00043   -0.00397   -0.00068
 31 Cu   -0.01975    0.01390    0.00620
 32 Cu   -0.03731   -0.07010    0.07797
 33 Cu    0.00398    0.11311   -0.13894
 34 Cu   -0.00871    0.00119   -0.01636
 35 Cu    0.01075    0.02136   -0.04910
 36 N     0.00227    0.00545   -0.00173
 37 O    -0.05571    0.11573   -0.06142
 38 C     0.06267    0.03536    0.15178
 39 N    -0.04610    0.16068   -0.02656
 40 H    -0.02656    0.05083   -0.02448
 41 H     0.00266   -0.00269   -0.00072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579586    3.156974   17.586887    ( 0.0000,  0.0000,  0.0000)
  37 O      2.552887    1.865078   20.992516    ( 0.0000,  0.0000,  0.0000)
  38 C      1.569367    1.347767   20.592371    ( 0.0000,  0.0000,  0.0000)
  39 N      0.494251    0.828614   20.343407    ( 0.0000,  0.0000,  0.0000)
  40 H      0.227518    0.503936   19.419987    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628755    3.195045   18.607506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:34  -3.82   +inf  -154.454099    3      1      
iter:   2  14:23:39  -4.61  -4.23  -154.454155    2      1      
iter:   3  14:25:45  -5.17  -4.26  -154.454162    2      1      
iter:   4  14:27:52  -5.60  -4.27  -154.454113    2      1      
iter:   5  14:29:58  -5.43  -4.32  -154.454027    3      1      
iter:   6  14:32:05  -6.31  -4.35  -154.454036    2      1      
iter:   7  14:34:11  -5.99  -4.54  -154.454103    2      1      
iter:   8  14:36:17  -6.54  -4.70  -154.454100    2      1      
iter:   9  14:38:23  -6.69  -4.74  -154.454047    2      1      
iter:  10  14:40:28  -7.07  -5.04  -154.454043    2      1      
iter:  11  14:42:33  -7.80  -5.08  -154.454049    2      1      

Converged after 11 iterations.

Dipole moment: (-9.548464, -12.267099, -0.386870) |e|*Ang

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

Kinetic:       -451.988672
Potential:     +328.642303
External:        +0.000000
XC:             -37.691861
Entropy (-ST):   -0.326866
Local:           +6.747614
--------------------------
Free energy:   -154.617482
Extrapolated:  -154.454049

Fermi level: -5.04795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79230    0.22209
  0   208     -5.36556    0.21332
  0   209     -5.34676    0.21156
  0   210     -5.32448    0.20906

  1   207     -5.38675    0.42992
  1   208     -5.15854    0.33394
  1   209     -5.09289    0.27134
  1   210     -4.78440    0.02973



Forces in eV/Ang:
  0 Cu   -0.00702    0.00792    0.05048
  1 Cu   -0.04326    0.00980   -0.15102
  2 Cu    0.01267    0.01090   -0.00548
  3 Cu    0.00499    0.00142   -0.01143
  4 Cu   -0.04361    0.05824   -0.00334
  5 Cu    0.04264   -0.09879   -0.12561
  6 Cu   -0.00178   -0.00143    0.00832
  7 Cu    0.01292   -0.01668    0.02396
  8 Cu    0.07096   -0.05683   -0.00344
  9 Cu   -0.08346    0.09695   -0.13009
 10 Cu    0.00362   -0.00476   -0.00976
 11 Cu   -0.01477    0.00702    0.01662
 12 Cu    0.08389   -0.03110   -0.00729
 13 Cu    0.00876    0.09654    0.01404
 14 Cu   -0.00263   -0.00714    0.00015
 15 Cu   -0.00985   -0.00185    0.00863
 16 Cu    0.03906    0.06526    0.07332
 17 Cu    0.04565    0.00439   -0.01232
 18 Cu   -0.00052   -0.00624   -0.00177
 19 Cu    0.01100   -0.00292    0.07512
 20 Cu   -0.03293    0.01767    0.04014
 21 Cu    0.12046    0.07821   -0.07961
 22 Cu    0.00435    0.00173    0.00761
 23 Cu    0.00666   -0.00071   -0.00144
 24 Cu   -0.07589    0.01081    0.00202
 25 Cu    0.06752   -0.00128    0.00610
 26 Cu   -0.00701   -0.01028    0.00089
 27 Cu    0.01029    0.00899    0.01155
 28 Cu    0.00476   -0.00377    0.11366
 29 Cu   -0.00955    0.00335    0.01405
 30 Cu    0.00057   -0.00393    0.00001
 31 Cu   -0.01927    0.01343    0.00669
 32 Cu   -0.03730   -0.07009    0.07792
 33 Cu    0.00405    0.11319   -0.13889
 34 Cu   -0.00863    0.00150   -0.01588
 35 Cu    0.01055    0.02131   -0.04747
 36 N     0.00015    0.00546   -0.00292
 37 O    -0.05006    0.08372   -0.05571
 38 C     0.06301    0.07151    0.16569
 39 N    -0.08149    0.22138   -0.07941
 40 H    -0.02437    0.04183   -0.01995
 41 H     0.00289   -0.00231    0.00075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579616    3.156934   17.586828    ( 0.0000,  0.0000,  0.0000)
  37 O      2.553709    1.867753   20.989869    ( 0.0000,  0.0000,  0.0000)
  38 C      1.572510    1.343540   20.592574    ( 0.0000,  0.0000,  0.0000)
  39 N      0.496205    0.825567   20.346176    ( 0.0000,  0.0000,  0.0000)
  40 H      0.226462    0.507048   19.421732    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628677    3.194559   18.607448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:06:48  -3.68   +inf  -154.453461    3      1      
iter:   2  15:08:53  -4.44  -3.87  -154.453394    2      1      
iter:   3  15:11:00  -4.97  -4.08  -154.453364    2      1      
iter:   4  15:13:06  -5.15  -4.24  -154.453223    3      1      
iter:   5  15:15:13  -5.53  -4.32  -154.453213    2      1      
iter:   6  15:17:19  -5.78  -4.31  -154.453282    3      1      
iter:   7  15:19:26  -5.88  -4.47  -154.453301    2      1      
iter:   8  15:21:31  -6.45  -4.54  -154.453254    2      1      
iter:   9  15:23:36  -6.89  -4.81  -154.453246    2      1      
iter:  10  15:25:41  -7.21  -4.80  -154.453228    2      1      
iter:  11  15:27:47  -7.25  -5.05  -154.453218    2      1      
iter:  12  15:29:53  -7.30  -5.07  -154.453242    2      1      
iter:  13  15:32:00  -8.08  -4.93  -154.453241    2      1      

Converged after 13 iterations.

Dipole moment: (-9.538784, -12.281189, -0.386572) |e|*Ang

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

Kinetic:       -451.975725
Potential:     +328.633004
External:        +0.000000
XC:             -37.692355
Entropy (-ST):   -0.326826
Local:           +6.745248
--------------------------
Free energy:   -154.616654
Extrapolated:  -154.453241

Fermi level: -5.04716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79148    0.22209
  0   208     -5.36469    0.21331
  0   209     -5.34594    0.21156
  0   210     -5.32374    0.20907

  1   207     -5.38597    0.42992
  1   208     -5.15772    0.33392
  1   209     -5.09212    0.27135
  1   210     -4.78350    0.02970



Forces in eV/Ang:
  0 Cu   -0.00702    0.00776    0.05255
  1 Cu   -0.04317    0.01000   -0.15033
  2 Cu    0.01281    0.01101   -0.00665
  3 Cu    0.00434    0.00071   -0.01418
  4 Cu   -0.04365    0.05839   -0.00133
  5 Cu    0.04293   -0.09864   -0.12482
  6 Cu   -0.00188   -0.00167    0.00703
  7 Cu    0.01245   -0.01693    0.02179
  8 Cu    0.07088   -0.05689   -0.00135
  9 Cu   -0.08340    0.09682   -0.12942
 10 Cu    0.00307   -0.00493   -0.01093
 11 Cu   -0.01589    0.00665    0.01489
 12 Cu    0.08392   -0.03109   -0.00527
 13 Cu    0.00880    0.09677    0.01482
 14 Cu   -0.00234   -0.00635   -0.00132
 15 Cu   -0.00954   -0.00147    0.00668
 16 Cu    0.03920    0.06544    0.07524
 17 Cu    0.04574    0.00468   -0.01150
 18 Cu    0.00039   -0.00605   -0.00309
 19 Cu    0.01194   -0.00216    0.07213
 20 Cu   -0.03283    0.01763    0.04224
 21 Cu    0.12073    0.07791   -0.07866
 22 Cu    0.00499    0.00176    0.00640
 23 Cu    0.00748   -0.00059   -0.00320
 24 Cu   -0.07590    0.01069    0.00423
 25 Cu    0.06739   -0.00137    0.00691
 26 Cu   -0.00746   -0.01013   -0.00040
 27 Cu    0.01063    0.00870    0.00981
 28 Cu    0.00464   -0.00361    0.11575
 29 Cu   -0.00996    0.00340    0.01497
 30 Cu   -0.00018   -0.00399   -0.00098
 31 Cu   -0.01955    0.01398    0.00510
 32 Cu   -0.03731   -0.07019    0.08001
 33 Cu    0.00373    0.11274   -0.13792
 34 Cu   -0.00876    0.00070   -0.01706
 35 Cu    0.01084    0.02050   -0.04870
 36 N     0.00103    0.00709   -0.00286
 37 O    -0.03850    0.02171   -0.04560
 38 C     0.05265    0.14579    0.18460
 39 N    -0.09966    0.22361   -0.06001
 40 H    -0.02684    0.02680   -0.03017
 41 H     0.00332   -0.00177    0.00109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579655    3.156936   17.586792    ( 0.0000,  0.0000,  0.0000)
  37 O      2.554995    1.869134   20.987478    ( 0.0000,  0.0000,  0.0000)
  38 C      1.574903    1.340374   20.593240    ( 0.0000,  0.0000,  0.0000)
  39 N      0.497626    0.823621   20.349005    ( 0.0000,  0.0000,  0.0000)
  40 H      0.224805    0.509533   19.423762    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628594    3.194118   18.607403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:06  -3.87   +inf  -154.452621    3      1      
iter:   2  15:56:11  -4.65  -3.95  -154.452590    2      1      
iter:   3  15:58:18  -5.18  -4.05  -154.452542    2      1      
iter:   4  16:00:24  -5.33  -4.18  -154.452566    3      1      
iter:   5  16:02:31  -5.90  -4.23  -154.452574    2      1      
iter:   6  16:04:37  -6.27  -4.23  -154.452531    3      1      
iter:   7  16:06:42  -5.97  -4.44  -154.452540    3      1      
iter:   8  16:08:47  -6.80  -4.71  -154.452518    2      1      
iter:   9  16:10:52  -6.69  -4.69  -154.452481    2      1      
iter:  10  16:12:59  -6.67  -4.74  -154.452464    2      1      
iter:  11  16:15:05  -7.62  -4.82  -154.452467    2      1      

Converged after 11 iterations.

Dipole moment: (-9.532521, -12.289845, -0.386039) |e|*Ang

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

Kinetic:       -451.993723
Potential:     +328.647964
External:        +0.000000
XC:             -37.688545
Entropy (-ST):   -0.326882
Local:           +6.745279
--------------------------
Free energy:   -154.615907
Extrapolated:  -154.452467

Fermi level: -5.04766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79206    0.22209
  0   208     -5.36514    0.21331
  0   209     -5.34642    0.21156
  0   210     -5.32414    0.20905

  1   207     -5.38649    0.42993
  1   208     -5.15809    0.33381
  1   209     -5.09266    0.27140
  1   210     -4.78411    0.02973



Forces in eV/Ang:
  0 Cu   -0.00697    0.00816    0.04867
  1 Cu   -0.04329    0.00960   -0.15182
  2 Cu    0.01264    0.01103   -0.00482
  3 Cu    0.00540    0.00282   -0.00806
  4 Cu   -0.04346    0.05809   -0.00501
  5 Cu    0.04237   -0.09881   -0.12639
  6 Cu   -0.00161   -0.00142    0.00892
  7 Cu    0.01423   -0.01714    0.02639
  8 Cu    0.07112   -0.05677   -0.00516
  9 Cu   -0.08343    0.09704   -0.13090
 10 Cu    0.00399   -0.00461   -0.00904
 11 Cu   -0.01362    0.00747    0.01865
 12 Cu    0.08384   -0.03110   -0.00895
 13 Cu    0.00878    0.09629    0.01326
 14 Cu   -0.00290   -0.00796    0.00037
 15 Cu   -0.01064   -0.00195    0.01036
 16 Cu    0.03888    0.06511    0.07177
 17 Cu    0.04552    0.00415   -0.01300
 18 Cu   -0.00153   -0.00634   -0.00180
 19 Cu    0.00863   -0.00446    0.07628
 20 Cu   -0.03302    0.01767    0.03851
 21 Cu    0.12010    0.07847   -0.08054
 22 Cu    0.00389    0.00169    0.00814
 23 Cu    0.00588   -0.00117    0.00069
 24 Cu   -0.07592    0.01091    0.00015
 25 Cu    0.06755   -0.00119    0.00546
 26 Cu   -0.00669   -0.01028    0.00139
 27 Cu    0.01079    0.00943    0.01343
 28 Cu    0.00480   -0.00391    0.11206
 29 Cu   -0.00910    0.00327    0.01317
 30 Cu    0.00134   -0.00393   -0.00025
 31 Cu   -0.01746    0.01203    0.00708
 32 Cu   -0.03738   -0.07007    0.07617
 33 Cu    0.00436    0.11353   -0.13999
 34 Cu   -0.00860    0.00201   -0.01514
 35 Cu    0.01028    0.02332   -0.04582
 36 N    -0.00349    0.00303   -0.00158
 37 O    -0.02994    0.00133   -0.04293
 38 C     0.04913    0.18386    0.18546
 39 N    -0.10864    0.20507   -0.05537
 40 H    -0.02520    0.02630   -0.02096
 41 H     0.00315   -0.00207    0.00343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579630    3.156907   17.586783    ( 0.0000,  0.0000,  0.0000)
  37 O      2.556509    1.870199   20.985067    ( 0.0000,  0.0000,  0.0000)
  38 C      1.577104    1.337439   20.594131    ( 0.0000,  0.0000,  0.0000)
  39 N      0.498942    0.821892   20.351675    ( 0.0000,  0.0000,  0.0000)
  40 H      0.222728    0.511764   19.425974    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628510    3.193672   18.607385    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:14  -3.90   +inf  -154.452237    3      1      
iter:   2  16:47:19  -4.69  -3.91  -154.452163    2      1      
iter:   3  16:49:26  -5.20  -3.97  -154.451961    3      1      
iter:   4  16:51:32  -5.25  -4.13  -154.451778    3      1      
iter:   5  16:53:39  -5.82  -4.26  -154.451764    2      1      
iter:   6  16:55:45  -6.09  -4.30  -154.451767    3      1      
iter:   7  16:57:50  -6.23  -4.51  -154.451767    2      1      
iter:   8  16:59:55  -6.23  -4.55  -154.451819    2      1      
iter:   9  17:02:01  -6.79  -4.75  -154.451827    2      1      
iter:  10  17:04:07  -6.67  -4.75  -154.451764    2      1      
iter:  11  17:06:13  -7.11  -5.10  -154.451760    2      1      
iter:  12  17:08:19  -7.67  -5.04  -154.451758    2      1      

Converged after 12 iterations.

Dipole moment: (-9.528896, -12.298189, -0.385460) |e|*Ang

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

Kinetic:       -451.994245
Potential:     +328.648682
External:        +0.000000
XC:             -37.686903
Entropy (-ST):   -0.326847
Local:           +6.744132
--------------------------
Free energy:   -154.615181
Extrapolated:  -154.451758

Fermi level: -5.04685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79124    0.22209
  0   208     -5.36438    0.21331
  0   209     -5.34573    0.21157
  0   210     -5.32351    0.20908

  1   207     -5.38566    0.42993
  1   208     -5.15732    0.33384
  1   209     -5.09178    0.27132
  1   210     -4.78329    0.02973



Forces in eV/Ang:
  0 Cu   -0.00699    0.00802    0.04922
  1 Cu   -0.04323    0.00976   -0.15170
  2 Cu    0.01264    0.01102   -0.00535
  3 Cu    0.00494    0.00231   -0.00882
  4 Cu   -0.04353    0.05822   -0.00451
  5 Cu    0.04261   -0.09874   -0.12624
  6 Cu   -0.00170   -0.00156    0.00824
  7 Cu    0.01384   -0.01718    0.02567
  8 Cu    0.07102   -0.05684   -0.00463
  9 Cu   -0.08342    0.09695   -0.13078
 10 Cu    0.00359   -0.00473   -0.00961
 11 Cu   -0.01455    0.00705    0.01808
 12 Cu    0.08388   -0.03107   -0.00846
 13 Cu    0.00879    0.09649    0.01341
 14 Cu   -0.00270   -0.00729    0.00010
 15 Cu   -0.01035   -0.00163    0.00995
 16 Cu    0.03901    0.06524    0.07224
 17 Cu    0.04562    0.00435   -0.01285
 18 Cu   -0.00078   -0.00625   -0.00192
 19 Cu    0.00981   -0.00358    0.07549
 20 Cu   -0.03293    0.01762    0.03905
 21 Cu    0.12034    0.07824   -0.08029
 22 Cu    0.00436    0.00170    0.00752
 23 Cu    0.00656   -0.00116    0.00004
 24 Cu   -0.07591    0.01083    0.00080
 25 Cu    0.06747   -0.00125    0.00553
 26 Cu   -0.00692   -0.01024    0.00079
 27 Cu    0.01097    0.00913    0.01295
 28 Cu    0.00473   -0.00379    0.11263
 29 Cu   -0.00947    0.00333    0.01340
 30 Cu    0.00071   -0.00397   -0.00018
 31 Cu   -0.01844    0.01299    0.00694
 32 Cu   -0.03736   -0.07014    0.07688
 33 Cu    0.00412    0.11320   -0.13971
 34 Cu   -0.00866    0.00155   -0.01563
 35 Cu    0.01048    0.02176   -0.04569
 36 N    -0.00154    0.00479   -0.00465
 37 O    -0.02747   -0.02120   -0.04196
 38 C     0.04766    0.21997    0.18020
 39 N    -0.12410    0.19739   -0.04368
 40 H    -0.02103    0.02248   -0.01433
 41 H     0.00339   -0.00179    0.00425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579621    3.156908   17.586750    ( 0.0000,  0.0000,  0.0000)
  37 O      2.557969    1.870757   20.982908    ( 0.0000,  0.0000,  0.0000)
  38 C      1.578927    1.334867   20.595055    ( 0.0000,  0.0000,  0.0000)
  39 N      0.499893    0.820516   20.354313    ( 0.0000,  0.0000,  0.0000)
  40 H      0.220138    0.513539   19.428488    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628427    3.193271   18.607381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:32:33  -4.01   +inf  -154.451323    3      1      
iter:   2  17:34:39  -4.80  -3.98  -154.451278    2      1      
iter:   3  17:36:45  -5.34  -4.05  -154.451212    2      1      
iter:   4  17:38:51  -5.43  -4.16  -154.451119    3      1      
iter:   5  17:40:56  -5.92  -4.26  -154.451118    2      1      
iter:   6  17:43:00  -6.19  -4.23  -154.451089    3      1      
iter:   7  17:45:06  -6.21  -4.59  -154.451076    2      1      
iter:   8  17:47:12  -6.31  -4.61  -154.451124    2      1      
iter:   9  17:49:19  -6.80  -4.83  -154.451130    2      1      
iter:  10  17:51:25  -7.15  -4.83  -154.451099    2      1      
iter:  11  17:53:29  -7.23  -5.03  -154.451090    2      1      
iter:  12  17:55:34  -7.49  -5.03  -154.451081    2      1      

Converged after 12 iterations.

Dipole moment: (-9.527764, -12.305042, -0.384756) |e|*Ang

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

Kinetic:       -452.008588
Potential:     +328.660715
External:        +0.000000
XC:             -37.683895
Entropy (-ST):   -0.326844
Local:           +6.744110
--------------------------
Free energy:   -154.614503
Extrapolated:  -154.451081

Fermi level: -5.04612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.79055    0.22209
  0   208     -5.36364    0.21331
  0   209     -5.34505    0.21158
  0   210     -5.32285    0.20909

  1   207     -5.38494    0.42993
  1   208     -5.15657    0.33383
  1   209     -5.09102    0.27129
  1   210     -4.78257    0.02973



Forces in eV/Ang:
  0 Cu   -0.00701    0.00803    0.04919
  1 Cu   -0.04325    0.00976   -0.15169
  2 Cu    0.01257    0.01099   -0.00524
  3 Cu    0.00487    0.00219   -0.00899
  4 Cu   -0.04354    0.05821   -0.00453
  5 Cu    0.04261   -0.09874   -0.12622
  6 Cu   -0.00171   -0.00159    0.00843
  7 Cu    0.01359   -0.01710    0.02530
  8 Cu    0.07101   -0.05686   -0.00467
  9 Cu   -0.08342    0.09695   -0.13080
 10 Cu    0.00356   -0.00473   -0.00937
 11 Cu   -0.01448    0.00688    0.01795
 12 Cu    0.08389   -0.03105   -0.00851
 13 Cu    0.00880    0.09650    0.01343
 14 Cu   -0.00268   -0.00731    0.00033
 15 Cu   -0.01011   -0.00154    0.01006
 16 Cu    0.03900    0.06526    0.07222
 17 Cu    0.04562    0.00436   -0.01282
 18 Cu   -0.00083   -0.00619   -0.00175
 19 Cu    0.00994   -0.00366    0.07516
 20 Cu   -0.03291    0.01761    0.03902
 21 Cu    0.12034    0.07825   -0.08029
 22 Cu    0.00435    0.00170    0.00782
 23 Cu    0.00651   -0.00101   -0.00014
 24 Cu   -0.07592    0.01084    0.00076
 25 Cu    0.06747   -0.00126    0.00557
 26 Cu   -0.00683   -0.01026    0.00101
 27 Cu    0.01079    0.00916    0.01270
 28 Cu    0.00474   -0.00380    0.11260
 29 Cu   -0.00945    0.00332    0.01341
 30 Cu    0.00076   -0.00395    0.00004
 31 Cu   -0.01840    0.01287    0.00680
 32 Cu   -0.03737   -0.07015    0.07683
 33 Cu    0.00411    0.11320   -0.13971
 34 Cu   -0.00865    0.00157   -0.01537
 35 Cu    0.01045    0.02170   -0.04593
 36 N    -0.00142    0.00343   -0.00403
 37 O    -0.02537   -0.03664   -0.04536
 38 C     0.04842    0.24449    0.16890
 39 N    -0.14209    0.20113   -0.05015
 40 H    -0.01716    0.02061   -0.00673
 41 H     0.00352   -0.00186    0.00361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579619    3.156896   17.586738    ( 0.0000,  0.0000,  0.0000)
  37 O      2.559840    1.871200   20.980485    ( 0.0000,  0.0000,  0.0000)
  38 C      1.580798    1.332588   20.595893    ( 0.0000,  0.0000,  0.0000)
  39 N      0.500684    0.819348   20.356767    ( 0.0000,  0.0000,  0.0000)
  40 H      0.217981    0.515474   19.430887    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628347    3.192834   18.607356    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:32  -4.02   +inf  -154.450756    3      1      
iter:   2  18:17:37  -4.82  -3.89  -154.450636    2      1      
iter:   3  18:19:44  -5.35  -3.98  -154.450520    3      1      
iter:   4  18:21:50  -5.44  -4.12  -154.450417    3      1      
iter:   5  18:23:57  -5.99  -4.28  -154.450417    2      1      
iter:   6  18:26:03  -6.31  -4.26  -154.450386    2      1      
iter:   7  18:28:10  -6.17  -4.55  -154.450363    3      1      
iter:   8  18:30:16  -6.51  -4.56  -154.450392    2      1      
iter:   9  18:32:21  -6.62  -4.72  -154.450415    2      1      
iter:  10  18:34:26  -7.21  -4.81  -154.450409    2      1      
iter:  11  18:36:31  -7.19  -4.93  -154.450390    2      1      
iter:  12  18:38:38  -7.19  -4.95  -154.450372    2      1      
iter:  13  18:40:44  -7.84  -4.99  -154.450371    2      1      

Converged after 13 iterations.

Dipole moment: (-9.526272, -12.310469, -0.383929) |e|*Ang

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

Kinetic:       -452.037262
Potential:     +328.683843
External:        +0.000000
XC:             -37.676736
Entropy (-ST):   -0.326842
Local:           +6.743205
--------------------------
Free energy:   -154.613792
Extrapolated:  -154.450371

Fermi level: -5.04525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78969    0.22209
  0   208     -5.36273    0.21331
  0   209     -5.34419    0.21158
  0   210     -5.32201    0.20909

  1   207     -5.38407    0.42993
  1   208     -5.15567    0.33380
  1   209     -5.09015    0.27129
  1   210     -4.78170    0.02973



Forces in eV/Ang:
  0 Cu   -0.00702    0.00804    0.04931
  1 Cu   -0.04326    0.00975   -0.15162
  2 Cu    0.01251    0.01094   -0.00524
  3 Cu    0.00483    0.00220   -0.00889
  4 Cu   -0.04354    0.05819   -0.00440
  5 Cu    0.04260   -0.09874   -0.12614
  6 Cu   -0.00171   -0.00158    0.00846
  7 Cu    0.01354   -0.01711    0.02515
  8 Cu    0.07100   -0.05687   -0.00455
  9 Cu   -0.08342    0.09696   -0.13075
 10 Cu    0.00354   -0.00473   -0.00930
 11 Cu   -0.01449    0.00684    0.01787
 12 Cu    0.08389   -0.03105   -0.00839
 13 Cu    0.00882    0.09649    0.01350
 14 Cu   -0.00267   -0.00733    0.00028
 15 Cu   -0.01002   -0.00151    0.01006
 16 Cu    0.03900    0.06526    0.07236
 17 Cu    0.04562    0.00436   -0.01275
 18 Cu   -0.00085   -0.00614   -0.00182
 19 Cu    0.01000   -0.00366    0.07502
 20 Cu   -0.03290    0.01760    0.03914
 21 Cu    0.12035    0.07826   -0.08023
 22 Cu    0.00435    0.00169    0.00784
 23 Cu    0.00654   -0.00098   -0.00018
 24 Cu   -0.07591    0.01085    0.00088
 25 Cu    0.06747   -0.00127    0.00567
 26 Cu   -0.00679   -0.01028    0.00094
 27 Cu    0.01077    0.00916    0.01266
 28 Cu    0.00474   -0.00380    0.11272
 29 Cu   -0.00945    0.00332    0.01348
 30 Cu    0.00079   -0.00390    0.00001
 31 Cu   -0.01843    0.01283    0.00671
 32 Cu   -0.03737   -0.07016    0.07692
 33 Cu    0.00412    0.11322   -0.13967
 34 Cu   -0.00863    0.00158   -0.01535
 35 Cu    0.01043    0.02151   -0.04567
 36 N    -0.00165    0.00351   -0.00588
 37 O    -0.04375   -0.05203   -0.04537
 38 C     0.04002    0.26806    0.15749
 39 N    -0.14185    0.22630   -0.05400
 40 H    -0.01339    0.01594   -0.00980
 41 H     0.00372   -0.00172    0.00503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579619    3.156891   17.586705    ( 0.0000,  0.0000,  0.0000)
  37 O      2.561583    1.871209   20.978011    ( 0.0000,  0.0000,  0.0000)
  38 C      1.582474    1.330592   20.596755    ( 0.0000,  0.0000,  0.0000)
  39 N      0.501407    0.818877   20.358945    ( 0.0000,  0.0000,  0.0000)
  40 H      0.215674    0.517055   19.433150    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628275    3.192403   18.607350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:36  -4.09   +inf  -154.450054    3      1      
iter:   2  19:02:43  -4.89  -3.99  -154.449994    2      1      
iter:   3  19:04:49  -5.43  -4.07  -154.449905    3      1      
iter:   4  19:06:55  -5.53  -4.19  -154.449796    3      1      
iter:   5  19:09:01  -6.06  -4.33  -154.449793    2      1      
iter:   6  19:11:06  -6.42  -4.31  -154.449768    2      1      
iter:   7  19:13:11  -6.23  -4.56  -154.449738    2      1      
iter:   8  19:15:17  -6.45  -4.62  -154.449785    2      1      
iter:   9  19:17:23  -6.86  -4.94  -154.449794    2      1      
iter:  10  19:19:29  -7.62  -4.97  -154.449785    2      1      

Converged after 10 iterations.

Dipole moment: (-9.526631, -12.313266, -0.382793) |e|*Ang

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

Kinetic:       -452.040355
Potential:     +328.686785
External:        +0.000000
XC:             -37.677718
Entropy (-ST):   -0.326795
Local:           +6.744900
--------------------------
Free energy:   -154.613182
Extrapolated:  -154.449785

Fermi level: -5.04365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78805    0.22209
  0   208     -5.36107    0.21330
  0   209     -5.34261    0.21158
  0   210     -5.32049    0.20910

  1   207     -5.38248    0.42993
  1   208     -5.15407    0.33380
  1   209     -5.08854    0.27128
  1   210     -4.78000    0.02970



Forces in eV/Ang:
  0 Cu   -0.00703    0.00786    0.05056
  1 Cu   -0.04316    0.00988   -0.15127
  2 Cu    0.01284    0.01103   -0.00667
  3 Cu    0.00467    0.00175   -0.00956
  4 Cu   -0.04361    0.05832   -0.00326
  5 Cu    0.04287   -0.09865   -0.12570
  6 Cu   -0.00183   -0.00169    0.00687
  7 Cu    0.01359   -0.01732    0.02368
  8 Cu    0.07090   -0.05690   -0.00331
  9 Cu   -0.08344    0.09689   -0.13032
 10 Cu    0.00308   -0.00486   -0.01079
 11 Cu   -0.01573    0.00680    0.01661
 12 Cu    0.08390   -0.03106   -0.00721
 13 Cu    0.00880    0.09668    0.01396
 14 Cu   -0.00242   -0.00648   -0.00125
 15 Cu   -0.01040   -0.00112    0.00863
 16 Cu    0.03912    0.06539    0.07343
 17 Cu    0.04574    0.00462   -0.01238
 18 Cu    0.00020   -0.00605   -0.00318
 19 Cu    0.01034   -0.00338    0.07411
 20 Cu   -0.03282    0.01758    0.04039
 21 Cu    0.12065    0.07801   -0.07965
 22 Cu    0.00490    0.00171    0.00629
 23 Cu    0.00754   -0.00129   -0.00155
 24 Cu   -0.07588    0.01075    0.00225
 25 Cu    0.06737   -0.00137    0.00599
 26 Cu   -0.00741   -0.01007   -0.00069
 27 Cu    0.01139    0.00863    0.01103
 28 Cu    0.00468   -0.00367    0.11392
 29 Cu   -0.00990    0.00343    0.01403
 30 Cu   -0.00006   -0.00393   -0.00116
 31 Cu   -0.01939    0.01390    0.00526
 32 Cu   -0.03734   -0.07018    0.07819
 33 Cu    0.00387    0.11284   -0.13908
 34 Cu   -0.00867    0.00066   -0.01695
 35 Cu    0.01071    0.02060   -0.04586
 36 N    -0.00097    0.00524   -0.00442
 37 O    -0.03866   -0.05614   -0.03735
 38 C     0.02972    0.28131    0.13243
 39 N    -0.16043    0.22745   -0.07155
 40 H    -0.00946    0.01614   -0.00322
 41 H     0.00377   -0.00196    0.00397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579621    3.156910   17.586689    ( 0.0000,  0.0000,  0.0000)
  37 O      2.563211    1.871039   20.975748    ( 0.0000,  0.0000,  0.0000)
  38 C      1.583928    1.328756   20.597400    ( 0.0000,  0.0000,  0.0000)
  39 N      0.501881    0.818540   20.360818    ( 0.0000,  0.0000,  0.0000)
  40 H      0.213108    0.518349   19.435468    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628208    3.191990   18.607335    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:49:44  -4.19   +inf  -154.449142    3      1      
iter:   2  19:51:50  -4.99  -4.12  -154.449138    2      1      
iter:   3  19:53:56  -5.53  -4.30  -154.449141    2      1      
iter:   4  19:56:03  -5.49  -4.41  -154.449241    2      1      
iter:   5  19:58:09  -6.06  -4.42  -154.449255    2      1      
iter:   6  20:00:16  -6.55  -4.43  -154.449186    2      1      
iter:   7  20:02:22  -6.13  -4.63  -154.449128    3      1      
iter:   8  20:04:28  -6.83  -4.60  -154.449125    2      1      
iter:   9  20:06:34  -7.22  -4.93  -154.449126    2      1      
iter:  10  20:08:38  -7.39  -4.94  -154.449140    2      1      
iter:  11  20:10:43  -7.63  -5.15  -154.449134    2      1      

Converged after 11 iterations.

Dipole moment: (-9.527579, -12.315312, -0.381948) |e|*Ang

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

Kinetic:       -452.045456
Potential:     +328.693374
External:        +0.000000
XC:             -37.677782
Entropy (-ST):   -0.326812
Local:           +6.744137
--------------------------
Free energy:   -154.612540
Extrapolated:  -154.449134

Fermi level: -5.04269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78715    0.22209
  0   208     -5.36011    0.21330
  0   209     -5.34171    0.21158
  0   210     -5.31957    0.20910

  1   207     -5.38151    0.42993
  1   208     -5.15308    0.33377
  1   209     -5.08755    0.27125
  1   210     -4.77910    0.02972



Forces in eV/Ang:
  0 Cu   -0.00702    0.00795    0.05007
  1 Cu   -0.04320    0.00982   -0.15162
  2 Cu    0.01266    0.01095   -0.00585
  3 Cu    0.00446    0.00183   -0.01021
  4 Cu   -0.04359    0.05827   -0.00368
  5 Cu    0.04276   -0.09872   -0.12609
  6 Cu   -0.00175   -0.00163    0.00780
  7 Cu    0.01322   -0.01716    0.02362
  8 Cu    0.07095   -0.05690   -0.00384
  9 Cu   -0.08344    0.09695   -0.13076
 10 Cu    0.00331   -0.00478   -0.00989
 11 Cu   -0.01499    0.00666    0.01661
 12 Cu    0.08390   -0.03104   -0.00769
 13 Cu    0.00879    0.09660    0.01353
 14 Cu   -0.00253   -0.00693   -0.00021
 15 Cu   -0.00980   -0.00141    0.00858
 16 Cu    0.03907    0.06533    0.07297
 17 Cu    0.04568    0.00447   -0.01281
 18 Cu   -0.00031   -0.00609   -0.00226
 19 Cu    0.01075   -0.00320    0.07367
 20 Cu   -0.03286    0.01758    0.03987
 21 Cu    0.12050    0.07814   -0.08015
 22 Cu    0.00466    0.00169    0.00721
 23 Cu    0.00695   -0.00092   -0.00147
 24 Cu   -0.07590    0.01081    0.00169
 25 Cu    0.06744   -0.00132    0.00564
 26 Cu   -0.00711   -0.01018    0.00031
 27 Cu    0.01098    0.00889    0.01142
 28 Cu    0.00471   -0.00374    0.11338
 29 Cu   -0.00969    0.00337    0.01357
 30 Cu    0.00036   -0.00389   -0.00027
 31 Cu   -0.01900    0.01329    0.00573
 32 Cu   -0.03736   -0.07017    0.07763
 33 Cu    0.00402    0.11305   -0.13958
 34 Cu   -0.00865    0.00114   -0.01587
 35 Cu    0.01053    0.02115   -0.04572
 36 N    -0.00150    0.00320   -0.00520
 37 O    -0.04396   -0.06691   -0.02797
 38 C     0.01589    0.29877    0.11258
 39 N    -0.16774    0.23257   -0.07029
 40 H    -0.00440    0.01203   -0.00491
 41 H     0.00403   -0.00166    0.00437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579623    3.156916   17.586663    ( 0.0000,  0.0000,  0.0000)
  37 O      2.565379    1.870404   20.973065    ( 0.0000,  0.0000,  0.0000)
  38 C      1.585303    1.327507   20.597944    ( 0.0000,  0.0000,  0.0000)
  39 N      0.502094    0.819096   20.362180    ( 0.0000,  0.0000,  0.0000)
  40 H      0.211229    0.519596   19.437269    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628158    3.191520   18.607318    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:41:32  -4.20   +inf  -154.448905    3      1      
iter:   2  20:43:37  -5.03  -4.30  -154.448918    2      1      
iter:   3  20:45:44  -5.58  -4.34  -154.448922    2      1      
iter:   4  20:47:50  -6.05  -4.35  -154.448923    2      1      
iter:   5  20:49:57  -6.42  -4.35  -154.448936    2      1      
iter:   6  20:52:03  -5.74  -4.32  -154.448840    3      1      
iter:   7  20:54:09  -6.51  -4.58  -154.448842    2      1      
iter:   8  20:56:13  -7.05  -4.62  -154.448853    2      1      
iter:   9  20:58:18  -6.75  -4.86  -154.448880    2      1      
iter:  10  21:00:25  -7.14  -4.90  -154.448895    2      1      
iter:  11  21:02:31  -7.65  -5.07  -154.448894    2      1      

Converged after 11 iterations.

Dipole moment: (-9.529666, -12.313147, -0.380439) |e|*Ang

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

Kinetic:       -452.140225
Potential:     +328.779185
External:        +0.000000
XC:             -37.668299
Entropy (-ST):   -0.326754
Local:           +6.743821
--------------------------
Free energy:   -154.612271
Extrapolated:  -154.448894

Fermi level: -5.04121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78565    0.22209
  0   208     -5.35866    0.21330
  0   209     -5.34027    0.21159
  0   210     -5.31819    0.20912

  1   207     -5.38005    0.42993
  1   208     -5.15162    0.33379
  1   209     -5.08601    0.27119
  1   210     -4.77757    0.02970



Forces in eV/Ang:
  0 Cu   -0.00698    0.00784    0.04992
  1 Cu   -0.04314    0.00990   -0.15150
  2 Cu    0.01279    0.01111   -0.00649
  3 Cu    0.00412    0.00137   -0.01131
  4 Cu   -0.04364    0.05838   -0.00388
  5 Cu    0.04288   -0.09865   -0.12599
  6 Cu   -0.00181   -0.00177    0.00730
  7 Cu    0.01235   -0.01694    0.02296
  8 Cu    0.07092   -0.05692   -0.00400
  9 Cu   -0.08345    0.09690   -0.13068
 10 Cu    0.00321   -0.00483   -0.01048
 11 Cu   -0.01570    0.00584    0.01615
 12 Cu    0.08391   -0.03105   -0.00790
 13 Cu    0.00873    0.09670    0.01366
 14 Cu   -0.00222   -0.00630   -0.00039
 15 Cu   -0.00900   -0.00065    0.00813
 16 Cu    0.03913    0.06540    0.07270
 17 Cu    0.04573    0.00457   -0.01273
 18 Cu    0.00032   -0.00610   -0.00254
 19 Cu    0.01212   -0.00230    0.07254
 20 Cu   -0.03284    0.01757    0.03967
 21 Cu    0.12058    0.07799   -0.08004
 22 Cu    0.00491    0.00183    0.00681
 23 Cu    0.00757   -0.00085   -0.00191
 24 Cu   -0.07593    0.01077    0.00159
 25 Cu    0.06742   -0.00135    0.00561
 26 Cu   -0.00756   -0.01004   -0.00026
 27 Cu    0.01043    0.00901    0.01110
 28 Cu    0.00472   -0.00370    0.11319
 29 Cu   -0.00989    0.00344    0.01372
 30 Cu   -0.00018   -0.00420   -0.00030
 31 Cu   -0.01965    0.01375    0.00543
 32 Cu   -0.03735   -0.07019    0.07744
 33 Cu    0.00393    0.11285   -0.13942
 34 Cu   -0.00881    0.00064   -0.01661
 35 Cu    0.01060    0.01965   -0.04563
 36 N    -0.00030    0.00299   -0.00663
 37 O    -0.05440   -0.07522   -0.02031
 38 C    -0.00262    0.29345    0.09280
 39 N    -0.16214    0.23398   -0.06641
 40 H     0.00045    0.00990   -0.00557
 41 H     0.00409   -0.00165    0.00424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579664    3.156965   17.586632    ( 0.0000,  0.0000,  0.0000)
  37 O      2.568287    1.868723   20.969857    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586305    1.327084   20.598477    ( 0.0000,  0.0000,  0.0000)
  39 N      0.501629    0.821543   20.362452    ( 0.0000,  0.0000,  0.0000)
  40 H      0.209901    0.520498   19.438694    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628131    3.190981   18.607284    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:30:48  -4.03   +inf  -154.449367    3      1      
iter:   2  21:32:54  -4.87  -4.00  -154.449339    2      1      
iter:   3  21:35:01  -5.40  -4.17  -154.449336    2      1      
iter:   4  21:37:07  -5.38  -4.27  -154.449465    3      1      
iter:   5  21:39:14  -5.99  -4.38  -154.449479    1      1      
iter:   6  21:41:20  -6.57  -4.38  -154.449449    2      1      
iter:   7  21:43:25  -5.97  -4.45  -154.449390    3      1      
iter:   8  21:45:30  -6.73  -4.62  -154.449381    2      1      
iter:   9  21:47:36  -6.96  -4.72  -154.449375    2      1      
iter:  10  21:49:42  -7.12  -5.03  -154.449389    2      1      
iter:  11  21:51:48  -7.80  -5.05  -154.449391    2      1      

Converged after 11 iterations.

Dipole moment: (-9.533786, -12.301688, -0.378856) |e|*Ang

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

Kinetic:       -452.117724
Potential:     +328.762431
External:        +0.000000
XC:             -37.674119
Entropy (-ST):   -0.326785
Local:           +6.743414
--------------------------
Free energy:   -154.612783
Extrapolated:  -154.449391

Fermi level: -5.03937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78384    0.22209
  0   208     -5.35667    0.21329
  0   209     -5.33833    0.21158
  0   210     -5.31622    0.20910

  1   207     -5.37821    0.42993
  1   208     -5.14970    0.33372
  1   209     -5.08426    0.27128
  1   210     -4.77573    0.02970



Forces in eV/Ang:
  0 Cu   -0.00702    0.00793    0.05023
  1 Cu   -0.04321    0.00984   -0.15116
  2 Cu    0.01269    0.01094   -0.00612
  3 Cu    0.00436    0.00095   -0.01209
  4 Cu   -0.04359    0.05829   -0.00354
  5 Cu    0.04280   -0.09871   -0.12563
  6 Cu   -0.00174   -0.00167    0.00755
  7 Cu    0.01284   -0.01695    0.02170
  8 Cu    0.07095   -0.05690   -0.00368
  9 Cu   -0.08344    0.09694   -0.13035
 10 Cu    0.00328   -0.00474   -0.01010
 11 Cu   -0.01502    0.00703    0.01630
 12 Cu    0.08390   -0.03105   -0.00757
 13 Cu    0.00879    0.09662    0.01396
 14 Cu   -0.00248   -0.00689   -0.00082
 15 Cu   -0.00986   -0.00192    0.00747
 16 Cu    0.03908    0.06534    0.07307
 17 Cu    0.04570    0.00452   -0.01245
 18 Cu   -0.00019   -0.00600   -0.00295
 19 Cu    0.01125   -0.00277    0.07114
 20 Cu   -0.03286    0.01756    0.04001
 21 Cu    0.12053    0.07810   -0.07977
 22 Cu    0.00471    0.00173    0.00694
 23 Cu    0.00683   -0.00054   -0.00201
 24 Cu   -0.07589    0.01081    0.00186
 25 Cu    0.06742   -0.00132    0.00606
 26 Cu   -0.00721   -0.01016   -0.00010
 27 Cu    0.01107    0.00845    0.01041
 28 Cu    0.00471   -0.00373    0.11350
 29 Cu   -0.00977    0.00340    0.01400
 30 Cu    0.00027   -0.00384   -0.00090
 31 Cu   -0.01845    0.01326    0.00423
 32 Cu   -0.03735   -0.07018    0.07777
 33 Cu    0.00399    0.11299   -0.13919
 34 Cu   -0.00867    0.00092   -0.01626
 35 Cu    0.01069    0.02228   -0.04522
 36 N    -0.00314    0.00332   -0.00441
 37 O    -0.05879   -0.07329    0.00793
 38 C    -0.03289    0.28461    0.05674
 39 N    -0.12751    0.20905   -0.00973
 40 H    -0.00015    0.00674   -0.01881
 41 H     0.00448   -0.00152    0.00488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579652    3.157017   17.586624    ( 0.0000,  0.0000,  0.0000)
  37 O      2.570801    1.866683   20.967211    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587046    1.326822   20.598831    ( 0.0000,  0.0000,  0.0000)
  39 N      0.501166    0.823801   20.363301    ( 0.0000,  0.0000,  0.0000)
  40 H      0.208061    0.521058   19.440377    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628100    3.190492   18.607276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:24:09  -4.11   +inf  -154.449879    2      1      
iter:   2  22:26:15  -4.96  -4.00  -154.449818    2      1      
iter:   3  22:28:21  -5.48  -4.19  -154.449793    2      1      
iter:   4  22:30:28  -5.70  -4.36  -154.449809    3      1      
iter:   5  22:32:34  -6.34  -4.38  -154.449798    2      1      
iter:   6  22:34:41  -6.20  -4.43  -154.449821    2      1      
iter:   7  22:36:47  -6.31  -4.60  -154.449827    2      1      
iter:   8  22:38:52  -7.05  -4.76  -154.449816    2      1      
iter:   9  22:40:57  -7.01  -4.83  -154.449779    2      1      
iter:  10  22:43:03  -7.10  -4.97  -154.449773    2      1      
iter:  11  22:45:09  -8.00  -5.06  -154.449774    2      1      

Converged after 11 iterations.

Dipole moment: (-9.538990, -12.291375, -0.377559) |e|*Ang

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

Kinetic:       -452.075187
Potential:     +328.726278
External:        +0.000000
XC:             -37.681943
Entropy (-ST):   -0.326827
Local:           +6.744491
--------------------------
Free energy:   -154.613187
Extrapolated:  -154.449774

Fermi level: -5.03816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78267    0.22209
  0   208     -5.35547    0.21329
  0   209     -5.33716    0.21158
  0   210     -5.31502    0.20910

  1   207     -5.37699    0.42993
  1   208     -5.14846    0.33370
  1   209     -5.08305    0.27128
  1   210     -4.77460    0.02973



Forces in eV/Ang:
  0 Cu   -0.00702    0.00803    0.04964
  1 Cu   -0.04326    0.00974   -0.15164
  2 Cu    0.01250    0.01098   -0.00566
  3 Cu    0.00461    0.00125   -0.00987
  4 Cu   -0.04355    0.05821   -0.00405
  5 Cu    0.04264   -0.09872   -0.12613
  6 Cu   -0.00164   -0.00165    0.00805
  7 Cu    0.01315   -0.01700    0.02294
  8 Cu    0.07100   -0.05689   -0.00425
  9 Cu   -0.08341    0.09696   -0.13083
 10 Cu    0.00349   -0.00471   -0.00953
 11 Cu   -0.01446    0.00722    0.01739
 12 Cu    0.08389   -0.03105   -0.00812
 13 Cu    0.00885    0.09649    0.01350
 14 Cu   -0.00259   -0.00729   -0.00026
 15 Cu   -0.01004   -0.00211    0.00874
 16 Cu    0.03902    0.06529    0.07264
 17 Cu    0.04564    0.00442   -0.01283
 18 Cu   -0.00080   -0.00590   -0.00247
 19 Cu    0.01061   -0.00346    0.07194
 20 Cu   -0.03288    0.01757    0.03947
 21 Cu    0.12036    0.07826   -0.08032
 22 Cu    0.00451    0.00167    0.00746
 23 Cu    0.00636   -0.00045   -0.00121
 24 Cu   -0.07590    0.01086    0.00122
 25 Cu    0.06743   -0.00129    0.00568
 26 Cu   -0.00690   -0.01025    0.00042
 27 Cu    0.01106    0.00857    0.01135
 28 Cu    0.00473   -0.00378    0.11302
 29 Cu   -0.00952    0.00333    0.01345
 30 Cu    0.00069   -0.00379   -0.00057
 31 Cu   -0.01829    0.01306    0.00436
 32 Cu   -0.03738   -0.07018    0.07725
 33 Cu    0.00410    0.11318   -0.13983
 34 Cu   -0.00870    0.00123   -0.01549
 35 Cu    0.01074    0.02308   -0.04493
 36 N    -0.00347    0.00074   -0.00519
 37 O    -0.05242   -0.04633    0.03343
 38 C    -0.05039    0.27475    0.02279
 39 N    -0.13098    0.19155    0.00369
 40 H     0.00495    0.00903   -0.01229
 41 H     0.00464   -0.00124    0.00530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579624    3.157041   17.586595    ( 0.0000,  0.0000,  0.0000)
  37 O      2.573469    1.864474   20.964715    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587759    1.326837   20.598703    ( 0.0000,  0.0000,  0.0000)
  39 N      0.500464    0.826129   20.364035    ( 0.0000,  0.0000,  0.0000)
  40 H      0.206531    0.521415   19.441871    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628082    3.189976   18.607280    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:02  -4.11   +inf  -154.450383    3      1      
iter:   2  23:05:08  -4.97  -4.08  -154.450346    2      1      
iter:   3  23:07:15  -5.51  -4.18  -154.450300    2      1      
iter:   4  23:09:21  -5.57  -4.29  -154.450191    3      1      
iter:   5  23:11:28  -6.34  -4.36  -154.450210    2      1      
iter:   6  23:13:33  -6.24  -4.43  -154.450163    2      1      
iter:   7  23:15:38  -6.38  -4.62  -154.450156    2      1      
iter:   8  23:17:43  -6.77  -4.65  -154.450178    2      1      
iter:   9  23:19:49  -6.78  -4.78  -154.450203    2      1      
iter:  10  23:21:56  -7.06  -5.05  -154.450212    2      1      
iter:  11  23:24:02  -7.38  -4.98  -154.450194    2      1      
iter:  12  23:26:09  -7.57  -4.98  -154.450187    2      1      

Converged after 12 iterations.

Dipole moment: (-9.545031, -12.280744, -0.376398) |e|*Ang

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

Kinetic:       -452.102054
Potential:     +328.749269
External:        +0.000000
XC:             -37.677912
Entropy (-ST):   -0.326824
Local:           +6.743922
--------------------------
Free energy:   -154.613598
Extrapolated:  -154.450187

Fermi level: -5.03702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.78156    0.22209
  0   208     -5.35438    0.21329
  0   209     -5.33609    0.21159
  0   210     -5.31395    0.20911

  1   207     -5.37584    0.42993
  1   208     -5.14734    0.33372
  1   209     -5.08186    0.27122
  1   210     -4.77354    0.02975



Forces in eV/Ang:
  0 Cu   -0.00701    0.00807    0.04841
  1 Cu   -0.04329    0.00971   -0.15216
  2 Cu    0.01232    0.01085   -0.00465
  3 Cu    0.00471    0.00183   -0.00781
  4 Cu   -0.04354    0.05818   -0.00526
  5 Cu    0.04260   -0.09874   -0.12669
  6 Cu   -0.00161   -0.00161    0.00903
  7 Cu    0.01332   -0.01704    0.02543
  8 Cu    0.07103   -0.05687   -0.00544
  9 Cu   -0.08342    0.09698   -0.13137
 10 Cu    0.00358   -0.00466   -0.00852
 11 Cu   -0.01405    0.00711    0.01905
 12 Cu    0.08388   -0.03106   -0.00930
 13 Cu    0.00884    0.09643    0.01291
 14 Cu   -0.00270   -0.00749    0.00095
 15 Cu   -0.00989   -0.00193    0.01092
 16 Cu    0.03897    0.06524    0.07146
 17 Cu    0.04560    0.00436   -0.01341
 18 Cu   -0.00101   -0.00596   -0.00139
 19 Cu    0.01010   -0.00403    0.07359
 20 Cu   -0.03292    0.01758    0.03829
 21 Cu    0.12029    0.07830   -0.08096
 22 Cu    0.00437    0.00163    0.00839
 23 Cu    0.00598   -0.00052    0.00070
 24 Cu   -0.07591    0.01088   -0.00001
 25 Cu    0.06748   -0.00127    0.00502
 26 Cu   -0.00663   -0.01035    0.00133
 27 Cu    0.01079    0.00893    0.01374
 28 Cu    0.00477   -0.00384    0.11182
 29 Cu   -0.00944    0.00334    0.01282
 30 Cu    0.00088   -0.00371    0.00048
 31 Cu   -0.01798    0.01242    0.00647
 32 Cu   -0.03738   -0.07014    0.07604
 33 Cu    0.00418    0.11328   -0.14047
 34 Cu   -0.00863    0.00154   -0.01460
 35 Cu    0.01067    0.02339   -0.04346
 36 N    -0.00320   -0.00234   -0.00509
 37 O    -0.04677   -0.02808    0.03635
 38 C    -0.06435    0.25839    0.00725
 39 N    -0.12979    0.18923    0.02272
 40 H     0.00860    0.01163   -0.00669
 41 H     0.00473   -0.00149    0.00470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579593    3.157022   17.586567    ( 0.0000,  0.0000,  0.0000)
  37 O      2.577128    1.861328   20.961681    ( 0.0000,  0.0000,  0.0000)
  38 C      1.588310    1.328051   20.598089    ( 0.0000,  0.0000,  0.0000)
  39 N      0.499135    0.830162   20.364204    ( 0.0000,  0.0000,  0.0000)
  40 H      0.206658    0.521492   19.442381    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628104    3.189362   18.607287    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:05  -3.81   +inf  -154.451447    3      1      
iter:   2  23:52:11  -4.65  -3.86  -154.451310    3      1      
iter:   3  23:54:18  -5.18  -3.95  -154.451183    3      1      
iter:   4  23:56:24  -5.32  -4.09  -154.451068    3      1      
iter:   5  23:58:30  -6.02  -4.27  -154.451081    3      1      
iter:   6  00:00:35  -5.95  -4.32  -154.451018    3      1      
iter:   7  00:02:40  -6.04  -4.42  -154.451006    3      1      
iter:   8  00:04:46  -6.47  -4.50  -154.451042    2      1      
iter:   9  00:06:52  -6.49  -4.73  -154.451077    2      1      
iter:  10  00:08:59  -7.21  -4.79  -154.451068    2      1      
iter:  11  00:11:05  -7.69  -4.90  -154.451062    2      1      

Converged after 11 iterations.

Dipole moment: (-9.552020, -12.262331, -0.374874) |e|*Ang

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

Kinetic:       -452.084666
Potential:     +328.728195
External:        +0.000000
XC:             -37.674038
Entropy (-ST):   -0.326762
Local:           +6.742828
--------------------------
Free energy:   -154.614443
Extrapolated:  -154.451062

Fermi level: -5.03456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77901    0.22209
  0   208     -5.35195    0.21330
  0   209     -5.33368    0.21159
  0   210     -5.31163    0.20913

  1   207     -5.37335    0.42992
  1   208     -5.14494    0.33376
  1   209     -5.07931    0.27114
  1   210     -4.77099    0.02972



Forces in eV/Ang:
  0 Cu   -0.00694    0.00779    0.05103
  1 Cu   -0.04309    0.01009   -0.15061
  2 Cu    0.01284    0.01102   -0.00678
  3 Cu    0.00433    0.00045   -0.00882
  4 Cu   -0.04365    0.05843   -0.00272
  5 Cu    0.04312   -0.09867   -0.12505
  6 Cu   -0.00174   -0.00195    0.00681
  7 Cu    0.01287   -0.01711    0.02351
  8 Cu    0.07087   -0.05694   -0.00289
  9 Cu   -0.08347    0.09689   -0.12992
 10 Cu    0.00286   -0.00468   -0.01070
 11 Cu   -0.01653    0.00677    0.01772
 12 Cu    0.08390   -0.03103   -0.00679
 13 Cu    0.00872    0.09689    0.01459
 14 Cu   -0.00242   -0.00584   -0.00060
 15 Cu   -0.01011   -0.00079    0.00915
 16 Cu    0.03922    0.06543    0.07380
 17 Cu    0.04576    0.00464   -0.01182
 18 Cu    0.00079   -0.00619   -0.00268
 19 Cu    0.01215   -0.00264    0.07170
 20 Cu   -0.03282    0.01755    0.04086
 21 Cu    0.12077    0.07784   -0.07917
 22 Cu    0.00513    0.00178    0.00620
 23 Cu    0.00793   -0.00090   -0.00106
 24 Cu   -0.07596    0.01074    0.00275
 25 Cu    0.06738   -0.00138    0.00633
 26 Cu   -0.00748   -0.01002   -0.00086
 27 Cu    0.01135    0.00810    0.01229
 28 Cu    0.00462   -0.00363    0.11434
 29 Cu   -0.01016    0.00344    0.01463
 30 Cu   -0.00065   -0.00407   -0.00048
 31 Cu   -0.02015    0.01443    0.00528
 32 Cu   -0.03731   -0.07027    0.07866
 33 Cu    0.00377    0.11265   -0.13862
 34 Cu   -0.00866    0.00031   -0.01676
 35 Cu    0.01125    0.02106   -0.04287
 36 N    -0.00119    0.00093   -0.00586
 37 O    -0.04499    0.01399    0.05374
 38 C    -0.08483    0.22480    0.00055
 39 N    -0.09357    0.13127    0.04734
 40 H     0.01620    0.01919    0.00989
 41 H     0.00500   -0.00137    0.00321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579581    3.157014   17.586511    ( 0.0000,  0.0000,  0.0000)
  37 O      2.580902    1.857930   20.958776    ( 0.0000,  0.0000,  0.0000)
  38 C      1.588679    1.329611   20.597457    ( 0.0000,  0.0000,  0.0000)
  39 N      0.497708    0.834203   20.364488    ( 0.0000,  0.0000,  0.0000)
  40 H      0.207117    0.521239   19.442975    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628141    3.188747   18.607298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:01  -3.78   +inf  -154.451531    3      1      
iter:   2  00:39:07  -4.61  -3.91  -154.451437    2      1      
iter:   3  00:41:14  -5.14  -4.10  -154.451407    2      1      
iter:   4  00:43:20  -5.19  -4.27  -154.451547    2      1      
iter:   5  00:45:26  -5.87  -4.32  -154.451543    2      1      
iter:   6  00:47:33  -6.39  -4.33  -154.451539    2      1      
iter:   7  00:49:38  -6.05  -4.33  -154.451645    3      1      
iter:   8  00:51:43  -5.93  -4.34  -154.451489    3      1      
iter:   9  00:53:48  -6.48  -4.36  -154.451495    2      1      
iter:  10  00:55:55  -7.12  -4.36  -154.451506    2      1      
iter:  11  00:58:01  -6.16  -4.51  -154.451415    2      1      
iter:  12  01:00:07  -6.71  -4.70  -154.451398    2      1      
iter:  13  01:02:13  -6.79  -4.92  -154.451391    2      1      
iter:  14  01:04:18  -7.49  -4.95  -154.451395    2      1      

Converged after 14 iterations.

Dipole moment: (-9.557347, -12.243454, -0.373401) |e|*Ang

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

Kinetic:       -452.134110
Potential:     +328.762847
External:        +0.000000
XC:             -37.661248
Entropy (-ST):   -0.326855
Local:           +6.744544
--------------------------
Free energy:   -154.614822
Extrapolated:  -154.451395

Fermi level: -5.03378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77836    0.22209
  0   208     -5.35114    0.21330
  0   209     -5.33281    0.21159
  0   210     -5.31065    0.20910

  1   207     -5.37259    0.42993
  1   208     -5.14403    0.33366
  1   209     -5.07864    0.27125
  1   210     -4.77031    0.02975



Forces in eV/Ang:
  0 Cu   -0.00699    0.00806    0.04948
  1 Cu   -0.04330    0.00977   -0.15169
  2 Cu    0.01234    0.01095   -0.00540
  3 Cu    0.00440    0.00168   -0.00963
  4 Cu   -0.04357    0.05819   -0.00413
  5 Cu    0.04268   -0.09876   -0.12629
  6 Cu   -0.00160   -0.00177    0.00818
  7 Cu    0.01306   -0.01716    0.02387
  8 Cu    0.07097   -0.05693   -0.00436
  9 Cu   -0.08338    0.09697   -0.13106
 10 Cu    0.00347   -0.00463   -0.00952
 11 Cu   -0.01503    0.00664    0.01743
 12 Cu    0.08393   -0.03100   -0.00822
 13 Cu    0.00888    0.09648    0.01343
 14 Cu   -0.00264   -0.00721    0.00022
 15 Cu   -0.00972   -0.00075    0.00948
 16 Cu    0.03909    0.06531    0.07259
 17 Cu    0.04560    0.00435   -0.01288
 18 Cu   -0.00070   -0.00597   -0.00211
 19 Cu    0.01070   -0.00388    0.07164
 20 Cu   -0.03284    0.01756    0.03934
 21 Cu    0.12036    0.07830   -0.08053
 22 Cu    0.00457    0.00173    0.00756
 23 Cu    0.00724   -0.00103   -0.00076
 24 Cu   -0.07596    0.01088    0.00106
 25 Cu    0.06743   -0.00131    0.00568
 26 Cu   -0.00680   -0.01030    0.00073
 27 Cu    0.01087    0.00894    0.01216
 28 Cu    0.00465   -0.00377    0.11297
 29 Cu   -0.00952    0.00330    0.01329
 30 Cu    0.00054   -0.00379   -0.00030
 31 Cu   -0.01883    0.01269    0.00479
 32 Cu   -0.03738   -0.07029    0.07716
 33 Cu    0.00409    0.11327   -0.14004
 34 Cu   -0.00870    0.00123   -0.01503
 35 Cu    0.01071    0.02253   -0.04409
 36 N    -0.00235   -0.00331    0.00020
 37 O    -0.06715    0.05431    0.07349
 38 C    -0.09699    0.18685   -0.01278
 39 N    -0.03904    0.07634    0.03662
 40 H     0.02051    0.02720    0.02520
 41 H     0.00489   -0.00108    0.00064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579411    3.156726   17.586673    ( 0.0000,  0.0000,  0.0000)
  37 O      2.580913    1.854924   20.958024    ( 0.0000,  0.0000,  0.0000)
  38 C      1.588382    1.330555   20.596481    ( 0.0000,  0.0000,  0.0000)
  39 N      0.498756    0.835917   20.364099    ( 0.0000,  0.0000,  0.0000)
  40 H      0.205954    0.519053   19.444061    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628219    3.188317   18.607279    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:24:18  -4.17   +inf  -154.453098    4      1      
iter:   2  01:26:23  -4.97  -3.55  -154.452073    2      1      
iter:   3  01:28:29  -5.43  -3.79  -154.451755    3      1      
iter:   4  01:30:36  -5.20  -3.97  -154.451247    3      1      
iter:   5  01:32:42  -5.64  -4.22  -154.451196    3      1      
iter:   6  01:34:48  -6.10  -4.18  -154.451204    2      1      
iter:   7  01:36:53  -5.71  -4.39  -154.451146    3      1      
iter:   8  01:38:58  -6.21  -4.23  -154.451143    2      1      
iter:   9  01:41:04  -6.04  -4.37  -154.451191    2      1      
iter:  10  01:43:11  -6.92  -4.61  -154.451181    2      1      
iter:  11  01:45:17  -6.72  -4.65  -154.451126    2      1      
iter:  12  01:47:24  -6.87  -4.78  -154.451143    3      1      
iter:  13  01:49:29  -7.39  -4.61  -154.451121    2      1      
iter:  14  01:51:34  -7.57  -4.73  -154.451114    2      1      

Converged after 14 iterations.

Dipole moment: (-9.557719, -12.237471, -0.374992) |e|*Ang

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

Kinetic:       -451.941700
Potential:     +328.616112
External:        +0.000000
XC:             -37.720170
Entropy (-ST):   -0.326838
Local:           +6.758063
--------------------------
Free energy:   -154.614533
Extrapolated:  -154.451114

Fermi level: -5.03521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77969    0.22209
  0   208     -5.35249    0.21329
  0   209     -5.33421    0.21158
  0   210     -5.31206    0.20910

  1   207     -5.37404    0.42993
  1   208     -5.14542    0.33362
  1   209     -5.08015    0.27133
  1   210     -4.77171    0.02974



Forces in eV/Ang:
  0 Cu   -0.00699    0.00802    0.04868
  1 Cu   -0.04330    0.00974   -0.15208
  2 Cu    0.01261    0.01100   -0.00515
  3 Cu    0.00421    0.00148   -0.01123
  4 Cu   -0.04356    0.05819   -0.00507
  5 Cu    0.04270   -0.09870   -0.12672
  6 Cu   -0.00159   -0.00175    0.00835
  7 Cu    0.01289   -0.01707    0.02489
  8 Cu    0.07099   -0.05686   -0.00520
  9 Cu   -0.08342    0.09694   -0.13129
 10 Cu    0.00338   -0.00464   -0.00911
 11 Cu   -0.01394    0.00708    0.01818
 12 Cu    0.08388   -0.03105   -0.00905
 13 Cu    0.00884    0.09650    0.01292
 14 Cu   -0.00273   -0.00731   -0.00003
 15 Cu   -0.00933   -0.00236    0.00897
 16 Cu    0.03900    0.06523    0.07168
 17 Cu    0.04563    0.00444   -0.01346
 18 Cu   -0.00074   -0.00587   -0.00234
 19 Cu    0.00860   -0.00479    0.06951
 20 Cu   -0.03292    0.01760    0.03844
 21 Cu    0.12034    0.07820   -0.08104
 22 Cu    0.00459    0.00163    0.00773
 23 Cu    0.00564   -0.00004    0.00035
 24 Cu   -0.07591    0.01087    0.00020
 25 Cu    0.06750   -0.00131    0.00506
 26 Cu   -0.00685   -0.01021    0.00071
 27 Cu    0.01072    0.00891    0.01349
 28 Cu    0.00476   -0.00383    0.11201
 29 Cu   -0.00958    0.00338    0.01280
 30 Cu    0.00058   -0.00361   -0.00043
 31 Cu   -0.01740    0.01234    0.00521
 32 Cu   -0.03735   -0.07013    0.07629
 33 Cu    0.00414    0.11317   -0.14042
 34 Cu   -0.00862    0.00096   -0.01512
 35 Cu    0.01073    0.02123   -0.04177
 36 N     0.00449    0.00500   -0.00564
 37 O     0.05088    0.14644    0.10720
 38 C    -0.09271    0.15470   -0.02744
 39 N    -0.19373    0.00048   -0.01543
 40 H     0.02429    0.03427    0.04751
 41 H     0.00507   -0.00065    0.00477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579391    3.156620   17.586686    ( 0.0000,  0.0000,  0.0000)
  37 O      2.584933    1.851733   20.955763    ( 0.0000,  0.0000,  0.0000)
  38 C      1.588446    1.332364   20.595601    ( 0.0000,  0.0000,  0.0000)
  39 N      0.496911    0.839639   20.363694    ( 0.0000,  0.0000,  0.0000)
  40 H      0.207092    0.518317   19.444923    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628269    3.187723   18.607312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:21:48  -3.78   +inf  -154.451261    3      1      
iter:   2  02:23:53  -4.58  -3.82  -154.451200    3      1      
iter:   3  02:26:00  -5.12  -3.88  -154.451082    3      1      
iter:   4  02:28:07  -5.34  -4.01  -154.450966    3      1      
iter:   5  02:30:14  -5.90  -4.30  -154.450966    2      1      
iter:   6  02:32:20  -6.39  -4.30  -154.450959    2      1      
iter:   7  02:34:26  -5.73  -4.39  -154.450926    3      1      
iter:   8  02:36:31  -6.76  -4.45  -154.450920    3      1      
iter:   9  02:38:36  -6.38  -4.57  -154.450933    2      1      
iter:  10  02:40:42  -6.67  -4.72  -154.450924    3      1      
iter:  11  02:42:49  -7.17  -4.72  -154.450904    2      1      
iter:  12  02:44:55  -7.24  -4.78  -154.450894    2      1      
iter:  13  02:47:02  -7.62  -4.90  -154.450894    2      1      

Converged after 13 iterations.

Dipole moment: (-9.564263, -12.220866, -0.371971) |e|*Ang

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

Kinetic:       -451.910027
Potential:     +328.577104
External:        +0.000000
XC:             -37.702816
Entropy (-ST):   -0.326855
Local:           +6.748272
--------------------------
Free energy:   -154.614322
Extrapolated:  -154.450894

Fermi level: -5.03165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77613    0.22209
  0   208     -5.34883    0.21328
  0   209     -5.33053    0.21157
  0   210     -5.30837    0.20908

  1   207     -5.37046    0.42993
  1   208     -5.14179    0.33356
  1   209     -5.07661    0.27135
  1   210     -4.76812    0.02973



Forces in eV/Ang:
  0 Cu   -0.00701    0.00797    0.05304
  1 Cu   -0.04329    0.00982   -0.14951
  2 Cu    0.01242    0.01086   -0.00666
  3 Cu    0.00441    0.00136   -0.01241
  4 Cu   -0.04358    0.05821   -0.00068
  5 Cu    0.04276   -0.09871   -0.12411
  6 Cu   -0.00171   -0.00170    0.00706
  7 Cu    0.01305   -0.01709    0.02130
  8 Cu    0.07100   -0.05685   -0.00094
  9 Cu   -0.08343    0.09693   -0.12881
 10 Cu    0.00333   -0.00471   -0.01067
 11 Cu   -0.01489    0.00689    0.01476
 12 Cu    0.08390   -0.03111   -0.00473
 13 Cu    0.00889    0.09658    0.01561
 14 Cu   -0.00262   -0.00715   -0.00137
 15 Cu   -0.00972   -0.00138    0.00674
 16 Cu    0.03908    0.06530    0.07576
 17 Cu    0.04568    0.00448   -0.01076
 18 Cu   -0.00061   -0.00575   -0.00344
 19 Cu    0.00977   -0.00433    0.06835
 20 Cu   -0.03290    0.01763    0.04279
 21 Cu    0.12045    0.07820   -0.07829
 22 Cu    0.00458    0.00167    0.00636
 23 Cu    0.00668   -0.00065   -0.00330
 24 Cu   -0.07592    0.01083    0.00464
 25 Cu    0.06744   -0.00137    0.00766
 26 Cu   -0.00676   -0.01028   -0.00067
 27 Cu    0.01096    0.00871    0.00949
 28 Cu    0.00472   -0.00377    0.11615
 29 Cu   -0.00967    0.00334    0.01554
 30 Cu    0.00049   -0.00363   -0.00154
 31 Cu   -0.01938    0.01327    0.00216
 32 Cu   -0.03735   -0.07018    0.08035
 33 Cu    0.00403    0.11309   -0.13770
 34 Cu   -0.00861    0.00095   -0.01645
 35 Cu    0.01067    0.01859   -0.04409
 36 N     0.00502    0.00666   -0.01243
 37 O    -0.06091    0.12375    0.09555
 38 C    -0.08666    0.12788   -0.00279
 39 N    -0.07685   -0.03388    0.01484
 40 H     0.01722    0.03087    0.02586
 41 H     0.00483   -0.00085    0.00735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579340    3.156464   17.586650    ( 0.0000,  0.0000,  0.0000)
  37 O      2.586494    1.848779   20.955023    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587978    1.333567   20.594612    ( 0.0000,  0.0000,  0.0000)
  39 N      0.496192    0.841249   20.362748    ( 0.0000,  0.0000,  0.0000)
  40 H      0.206773    0.515937   19.446108    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628357    3.187222   18.607416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:07:05  -4.19   +inf  -154.450604    3      1      
iter:   2  03:09:11  -4.97  -4.04  -154.450568    2      1      
iter:   3  03:11:17  -5.46  -4.11  -154.450480    3      1      
iter:   4  03:13:24  -5.81  -4.33  -154.450436    3      1      
iter:   5  03:15:30  -6.26  -4.48  -154.450428    2      1      
iter:   6  03:17:35  -6.38  -4.46  -154.450408    2      1      
iter:   7  03:19:40  -6.19  -4.69  -154.450385    3      1      
iter:   8  03:21:46  -7.10  -4.62  -154.450392    2      1      
iter:   9  03:23:52  -6.40  -4.65  -154.450441    2      1      
iter:  10  03:25:58  -7.16  -4.85  -154.450437    2      1      
iter:  11  03:28:05  -7.66  -4.90  -154.450442    2      1      

Converged after 11 iterations.

Dipole moment: (-9.570056, -12.215418, -0.371963) |e|*Ang

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

Kinetic:       -452.115796
Potential:     +328.762440
External:        +0.000000
XC:             -37.689305
Entropy (-ST):   -0.326779
Local:           +6.755608
--------------------------
Free energy:   -154.613832
Extrapolated:  -154.450442

Fermi level: -5.03160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77603    0.22209
  0   208     -5.34891    0.21329
  0   209     -5.33067    0.21159
  0   210     -5.30857    0.20911

  1   207     -5.37043    0.42993
  1   208     -5.14179    0.33360
  1   209     -5.07646    0.27125
  1   210     -4.76804    0.02972



Forces in eV/Ang:
  0 Cu   -0.00698    0.00777    0.05145
  1 Cu   -0.04314    0.01017   -0.15091
  2 Cu    0.01295    0.01100   -0.00689
  3 Cu    0.00409    0.00086   -0.01400
  4 Cu   -0.04369    0.05832   -0.00227
  5 Cu    0.04324   -0.09875   -0.12568
  6 Cu   -0.00170   -0.00221    0.00644
  7 Cu    0.01268   -0.01710    0.02202
  8 Cu    0.07068   -0.05697   -0.00255
  9 Cu   -0.08346    0.09693   -0.13043
 10 Cu    0.00285   -0.00432   -0.01098
 11 Cu   -0.01588    0.00653    0.01588
 12 Cu    0.08391   -0.03092   -0.00637
 13 Cu    0.00876    0.09701    0.01414
 14 Cu   -0.00259   -0.00608   -0.00128
 15 Cu   -0.00959   -0.00097    0.00669
 16 Cu    0.03931    0.06543    0.07427
 17 Cu    0.04578    0.00460   -0.01237
 18 Cu    0.00062   -0.00642   -0.00353
 19 Cu    0.00965   -0.00408    0.06750
 20 Cu   -0.03269    0.01756    0.04110
 21 Cu    0.12087    0.07785   -0.07990
 22 Cu    0.00504    0.00203    0.00585
 23 Cu    0.00731   -0.00069   -0.00187
 24 Cu   -0.07594    0.01075    0.00304
 25 Cu    0.06739   -0.00145    0.00589
 26 Cu   -0.00739   -0.01004   -0.00107
 27 Cu    0.01099    0.00856    0.01061
 28 Cu    0.00457   -0.00358    0.11472
 29 Cu   -0.01028    0.00334    0.01398
 30 Cu   -0.00057   -0.00419   -0.00148
 31 Cu   -0.01903    0.01372    0.00313
 32 Cu   -0.03725   -0.07032    0.07897
 33 Cu    0.00369    0.11269   -0.13924
 34 Cu   -0.00859    0.00043   -0.01685
 35 Cu    0.01090    0.01743   -0.04097
 36 N     0.00781    0.01526   -0.00299
 37 O    -0.08545    0.15930    0.09921
 38 C    -0.08756    0.08750    0.00348
 39 N    -0.04690   -0.02560    0.04642
 40 H     0.00506    0.02128   -0.00542
 41 H     0.00438   -0.00027   -0.00089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579330    3.156379   17.586673    ( 0.0000,  0.0000,  0.0000)
  37 O      2.588098    1.846087   20.954057    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587788    1.334738   20.593503    ( 0.0000,  0.0000,  0.0000)
  39 N      0.495692    0.842779   20.362248    ( 0.0000,  0.0000,  0.0000)
  40 H      0.207256    0.513804   19.446737    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628443    3.186689   18.607456    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:15  -4.23   +inf  -154.449944    3      1      
iter:   2  03:52:21  -5.03  -3.90  -154.449784    2      1      
iter:   3  03:54:27  -5.55  -4.09  -154.449745    2      1      
iter:   4  03:56:34  -5.45  -4.18  -154.449821    3      1      
iter:   5  03:58:40  -6.06  -4.41  -154.449838    2      1      
iter:   6  04:00:44  -6.55  -4.40  -154.449800    2      1      
iter:   7  04:02:49  -6.50  -4.67  -154.449826    2      1      
iter:   8  04:04:55  -6.52  -4.63  -154.449764    2      1      
iter:   9  04:07:02  -6.99  -4.83  -154.449761    2      1      
iter:  10  04:09:08  -7.47  -4.92  -154.449773    2      1      

Converged after 10 iterations.

Dipole moment: (-9.571376, -12.210680, -0.371426) |e|*Ang

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

Kinetic:       -452.110102
Potential:     +328.756672
External:        +0.000000
XC:             -37.691642
Entropy (-ST):   -0.326847
Local:           +6.758723
--------------------------
Free energy:   -154.613196
Extrapolated:  -154.449773

Fermi level: -5.03130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77581    0.22209
  0   208     -5.34848    0.21328
  0   209     -5.33020    0.21157
  0   210     -5.30800    0.20908

  1   207     -5.37013    0.42993
  1   208     -5.14140    0.33353
  1   209     -5.07631    0.27140
  1   210     -4.76781    0.02974



Forces in eV/Ang:
  0 Cu   -0.00700    0.00795    0.05018
  1 Cu   -0.04336    0.00971   -0.15114
  2 Cu    0.01220    0.01076   -0.00508
  3 Cu    0.00352    0.00008   -0.01408
  4 Cu   -0.04358    0.05821   -0.00359
  5 Cu    0.04267   -0.09872   -0.12586
  6 Cu   -0.00171   -0.00159    0.00853
  7 Cu    0.01246   -0.01645    0.02184
  8 Cu    0.07101   -0.05684   -0.00375
  9 Cu   -0.08342    0.09698   -0.13042
 10 Cu    0.00347   -0.00479   -0.00901
 11 Cu   -0.01463    0.00688    0.01558
 12 Cu    0.08389   -0.03111   -0.00757
 13 Cu    0.00891    0.09645    0.01391
 14 Cu   -0.00263   -0.00752   -0.00053
 15 Cu   -0.00914   -0.00334    0.00573
 16 Cu    0.03904    0.06525    0.07301
 17 Cu    0.04564    0.00445   -0.01254
 18 Cu   -0.00085   -0.00554   -0.00216
 19 Cu    0.00762   -0.00403    0.06649
 20 Cu   -0.03295    0.01766    0.03989
 21 Cu    0.12029    0.07828   -0.08010
 22 Cu    0.00445    0.00157    0.00791
 23 Cu    0.00625   -0.00003   -0.00199
 24 Cu   -0.07592    0.01083    0.00177
 25 Cu    0.06749   -0.00131    0.00603
 26 Cu   -0.00650   -0.01035    0.00090
 27 Cu    0.01131    0.00774    0.01030
 28 Cu    0.00476   -0.00381    0.11339
 29 Cu   -0.00955    0.00334    0.01379
 30 Cu    0.00077   -0.00339   -0.00015
 31 Cu   -0.01693    0.01352    0.00183
 32 Cu   -0.03734   -0.07010    0.07765
 33 Cu    0.00417    0.11324   -0.13944
 34 Cu   -0.00859    0.00109   -0.01474
 35 Cu    0.01062    0.01869   -0.04057
 36 N     0.00840    0.01674   -0.00296
 37 O    -0.08993    0.17384    0.09509
 38 C    -0.08742    0.06451    0.01056
 39 N    -0.05379   -0.04092    0.03424
 40 H     0.00210    0.01930   -0.00840
 41 H     0.00428   -0.00038   -0.00140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579325    3.156294   17.586683    ( 0.0000,  0.0000,  0.0000)
  37 O      2.589834    1.843348   20.952983    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587582    1.335980   20.592412    ( 0.0000,  0.0000,  0.0000)
  39 N      0.495102    0.844424   20.361744    ( 0.0000,  0.0000,  0.0000)
  40 H      0.207927    0.511758   19.447291    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628528    3.186146   18.607500    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:33:09  -4.22   +inf  -154.449099    3      1      
iter:   2  04:35:15  -5.01  -4.19  -154.449080    2      1      
iter:   3  04:37:21  -5.53  -4.29  -154.449046    2      1      
iter:   4  04:39:28  -5.70  -4.39  -154.448967    2      1      
iter:   5  04:41:34  -6.27  -4.46  -154.448967    2      1      
iter:   6  04:43:40  -6.79  -4.46  -154.448971    2      1      
iter:   7  04:45:44  -6.24  -4.51  -154.448987    2      1      
iter:   8  04:47:50  -7.17  -4.72  -154.448987    2      1      
iter:   9  04:49:56  -7.03  -4.75  -154.448993    2      1      
iter:  10  04:52:02  -7.07  -4.88  -154.449004    2      1      
iter:  11  04:54:08  -7.86  -4.93  -154.448994    2      1      

Converged after 11 iterations.

Dipole moment: (-9.574082, -12.204840, -0.370959) |e|*Ang

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

Kinetic:       -452.020189
Potential:     +328.673681
External:        +0.000000
XC:             -37.700483
Entropy (-ST):   -0.326835
Local:           +6.761415
--------------------------
Free energy:   -154.612412
Extrapolated:  -154.448994

Fermi level: -5.03027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77471    0.22209
  0   208     -5.34749    0.21328
  0   209     -5.32923    0.21158
  0   210     -5.30706    0.20909

  1   207     -5.36908    0.42992
  1   208     -5.14036    0.33352
  1   209     -5.07523    0.27135
  1   210     -4.76677    0.02974



Forces in eV/Ang:
  0 Cu   -0.00697    0.00784    0.05163
  1 Cu   -0.04323    0.01010   -0.15052
  2 Cu    0.01254    0.01090   -0.00589
  3 Cu    0.00357    0.00009   -0.01424
  4 Cu   -0.04365    0.05827   -0.00212
  5 Cu    0.04311   -0.09883   -0.12530
  6 Cu   -0.00176   -0.00200    0.00783
  7 Cu    0.01247   -0.01660    0.02129
  8 Cu    0.07083   -0.05691   -0.00235
  9 Cu   -0.08346    0.09700   -0.12981
 10 Cu    0.00312   -0.00454   -0.00980
 11 Cu   -0.01550    0.00653    0.01523
 12 Cu    0.08391   -0.03100   -0.00615
 13 Cu    0.00880    0.09689    0.01451
 14 Cu   -0.00257   -0.00655   -0.00059
 15 Cu   -0.00929   -0.00216    0.00547
 16 Cu    0.03924    0.06536    0.07443
 17 Cu    0.04572    0.00448   -0.01201
 18 Cu    0.00013   -0.00609   -0.00220
 19 Cu    0.00908   -0.00355    0.06582
 20 Cu   -0.03280    0.01762    0.04129
 21 Cu    0.12068    0.07800   -0.07961
 22 Cu    0.00477    0.00187    0.00713
 23 Cu    0.00710   -0.00055   -0.00248
 24 Cu   -0.07595    0.01078    0.00324
 25 Cu    0.06744   -0.00137    0.00636
 26 Cu   -0.00691   -0.01017    0.00015
 27 Cu    0.01131    0.00791    0.00987
 28 Cu    0.00463   -0.00369    0.11489
 29 Cu   -0.01008    0.00327    0.01435
 30 Cu   -0.00009   -0.00392   -0.00024
 31 Cu   -0.01839    0.01404    0.00111
 32 Cu   -0.03730   -0.07027    0.07915
 33 Cu    0.00384    0.11289   -0.13892
 34 Cu   -0.00860    0.00072   -0.01551
 35 Cu    0.01068    0.01664   -0.04024
 36 N     0.00896    0.01941   -0.00355
 37 O    -0.10454    0.19459    0.09726
 38 C    -0.08455    0.03209    0.02364
 39 N    -0.04230   -0.05789    0.02929
 40 H    -0.00196    0.02202   -0.01282
 41 H     0.00402    0.00052   -0.00276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579359    3.156275   17.586570    ( 0.0000,  0.0000,  0.0000)
  37 O      2.591443    1.841926   20.952093    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587666    1.336624   20.591210    ( 0.0000,  0.0000,  0.0000)
  39 N      0.495160    0.844244   20.361096    ( 0.0000,  0.0000,  0.0000)
  40 H      0.210854    0.510440   19.446539    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628638    3.185611   18.607501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:24:15  -4.48   +inf  -154.448548    3      1      
iter:   2  05:26:21  -5.29  -3.99  -154.448463    2      1      
iter:   3  05:28:27  -5.84  -4.18  -154.448438    2      1      
iter:   4  05:30:34  -5.70  -4.35  -154.448500    2      1      
iter:   5  05:32:40  -6.41  -4.35  -154.448502    2      1      
iter:   6  05:34:45  -7.08  -4.36  -154.448489    2      1      
iter:   7  05:36:50  -6.17  -4.40  -154.448442    3      1      
iter:   8  05:38:56  -6.96  -4.78  -154.448434    2      1      
iter:   9  05:41:02  -7.13  -4.81  -154.448421    2      1      
iter:  10  05:43:09  -7.17  -4.85  -154.448416    2      1      
iter:  11  05:45:15  -7.64  -4.95  -154.448416    2      1      

Converged after 11 iterations.

Dipole moment: (-9.568550, -12.206110, -0.370823) |e|*Ang

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

Kinetic:       -452.029385
Potential:     +328.675302
External:        +0.000000
XC:             -37.690615
Entropy (-ST):   -0.326867
Local:           +6.759716
--------------------------
Free energy:   -154.611850
Extrapolated:  -154.448416

Fermi level: -5.03088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77534    0.22209
  0   208     -5.34814    0.21329
  0   209     -5.32982    0.21158
  0   210     -5.30760    0.20908

  1   207     -5.36968    0.42992
  1   208     -5.14096    0.33351
  1   209     -5.07591    0.27142
  1   210     -4.76745    0.02976



Forces in eV/Ang:
  0 Cu   -0.00691    0.00804    0.04835
  1 Cu   -0.04345    0.00953   -0.15200
  2 Cu    0.01206    0.01060   -0.00434
  3 Cu    0.00336    0.00022   -0.01102
  4 Cu   -0.04350    0.05828   -0.00539
  5 Cu    0.04253   -0.09872   -0.12681
  6 Cu   -0.00165   -0.00142    0.00911
  7 Cu    0.01293   -0.01656    0.02571
  8 Cu    0.07119   -0.05678   -0.00553
  9 Cu   -0.08342    0.09697   -0.13122
 10 Cu    0.00346   -0.00487   -0.00855
 11 Cu   -0.01429    0.00730    0.01798
 12 Cu    0.08387   -0.03122   -0.00931
 13 Cu    0.00891    0.09625    0.01303
 14 Cu   -0.00277   -0.00773    0.00052
 15 Cu   -0.00931   -0.00310    0.00890
 16 Cu    0.03892    0.06517    0.07120
 17 Cu    0.04556    0.00442   -0.01341
 18 Cu   -0.00089   -0.00538   -0.00111
 19 Cu    0.00644   -0.00518    0.06868
 20 Cu   -0.03310    0.01766    0.03813
 21 Cu    0.12014    0.07839   -0.08101
 22 Cu    0.00442    0.00138    0.00826
 23 Cu    0.00600   -0.00010    0.00087
 24 Cu   -0.07598    0.01083   -0.00009
 25 Cu    0.06756   -0.00128    0.00506
 26 Cu   -0.00625   -0.01047    0.00161
 27 Cu    0.01147    0.00771    0.01424
 28 Cu    0.00480   -0.00390    0.11154
 29 Cu   -0.00933    0.00342    0.01287
 30 Cu    0.00084   -0.00302    0.00083
 31 Cu   -0.01590    0.01208    0.00452
 32 Cu   -0.03737   -0.07006    0.07582
 33 Cu    0.00436    0.11347   -0.14028
 34 Cu   -0.00853    0.00115   -0.01380
 35 Cu    0.01058    0.01972   -0.03756
 36 N     0.00799    0.01434    0.00483
 37 O    -0.15071    0.17083    0.07277
 38 C    -0.04882    0.04045    0.04578
 39 N    -0.04095   -0.02353    0.04423
 40 H    -0.00666    0.01732   -0.02886
 41 H     0.00377   -0.00006   -0.00541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579381    3.156232   17.586537    ( 0.0000,  0.0000,  0.0000)
  37 O      2.592734    1.839838   20.951355    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587496    1.337467   20.590142    ( 0.0000,  0.0000,  0.0000)
  39 N      0.494986    0.844970   20.360464    ( 0.0000,  0.0000,  0.0000)
  40 H      0.212711    0.508403   19.446253    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628741    3.185096   18.607510    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:17:22  -4.43   +inf  -154.447875    3      1      
iter:   2  06:19:27  -5.23  -4.26  -154.447850    2      1      
iter:   3  06:21:34  -5.77  -4.31  -154.447850    2      1      
iter:   4  06:23:40  -6.16  -4.31  -154.447794    2      1      
iter:   5  06:25:47  -6.03  -4.42  -154.447716    3      1      
iter:   6  06:27:53  -6.56  -4.43  -154.447708    2      1      
iter:   7  06:29:59  -6.55  -4.46  -154.447709    2      1      
iter:   8  06:32:04  -6.71  -4.57  -154.447711    2      1      
iter:   9  06:34:09  -6.68  -4.48  -154.447684    2      1      
iter:  10  06:36:15  -6.56  -4.53  -154.447674    2      1      
iter:  11  06:38:22  -6.50  -4.45  -154.447690    2      1      
iter:  12  06:40:28  -6.65  -4.74  -154.447705    2      1      
iter:  13  06:42:35  -7.24  -4.89  -154.447710    2      1      
iter:  14  06:44:40  -7.41  -4.97  -154.447713    2      1      

Converged after 14 iterations.

Dipole moment: (-9.567580, -12.204523, -0.370515) |e|*Ang

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

Kinetic:       -452.049528
Potential:     +328.689442
External:        +0.000000
XC:             -37.688532
Entropy (-ST):   -0.326842
Local:           +6.764326
--------------------------
Free energy:   -154.611134
Extrapolated:  -154.447713

Fermi level: -5.03070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77510    0.22209
  0   208     -5.34804    0.21329
  0   209     -5.32970    0.21158
  0   210     -5.30751    0.20909

  1   207     -5.36951    0.42992
  1   208     -5.14079    0.33352
  1   209     -5.07571    0.27140
  1   210     -4.76721    0.02974



Forces in eV/Ang:
  0 Cu   -0.00697    0.00785    0.04918
  1 Cu   -0.04336    0.00985   -0.15130
  2 Cu    0.01242    0.01093   -0.00617
  3 Cu    0.00285    0.00034   -0.01313
  4 Cu   -0.04365    0.05827   -0.00456
  5 Cu    0.04294   -0.09879   -0.12619
  6 Cu   -0.00167   -0.00194    0.00751
  7 Cu    0.01263   -0.01662    0.02409
  8 Cu    0.07082   -0.05688   -0.00475
  9 Cu   -0.08344    0.09699   -0.13066
 10 Cu    0.00309   -0.00466   -0.01031
 11 Cu   -0.01503    0.00637    0.01652
 12 Cu    0.08390   -0.03101   -0.00851
 13 Cu    0.00890    0.09666    0.01375
 14 Cu   -0.00260   -0.00677   -0.00121
 15 Cu   -0.00887   -0.00215    0.00699
 16 Cu    0.03921    0.06534    0.07209
 17 Cu    0.04572    0.00453   -0.01280
 18 Cu   -0.00004   -0.00580   -0.00271
 19 Cu    0.00756   -0.00418    0.06723
 20 Cu   -0.03279    0.01760    0.03889
 21 Cu    0.12058    0.07814   -0.08043
 22 Cu    0.00487    0.00169    0.00674
 23 Cu    0.00707   -0.00063   -0.00045
 24 Cu   -0.07594    0.01077    0.00077
 25 Cu    0.06744   -0.00139    0.00573
 26 Cu   -0.00682   -0.01022   -0.00016
 27 Cu    0.01139    0.00789    0.01250
 28 Cu    0.00462   -0.00368    0.11252
 29 Cu   -0.00992    0.00333    0.01353
 30 Cu    0.00005   -0.00356   -0.00098
 31 Cu   -0.01663    0.01268    0.00283
 32 Cu   -0.03728   -0.07024    0.07678
 33 Cu    0.00395    0.11309   -0.13968
 34 Cu   -0.00867    0.00058   -0.01565
 35 Cu    0.01028    0.01803   -0.03819
 36 N     0.00823    0.01502    0.00658
 37 O    -0.15925    0.17569    0.06630
 38 C    -0.02476    0.02792    0.05364
 39 N    -0.04917   -0.03190    0.03516
 40 H    -0.01278    0.01819   -0.02987
 41 H     0.00349    0.00023   -0.00813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579426    3.156258   17.586537    ( 0.0000,  0.0000,  0.0000)
  37 O      2.593591    1.837683   20.951083    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587153    1.338098   20.589129    ( 0.0000,  0.0000,  0.0000)
  39 N      0.494486    0.845642   20.359473    ( 0.0000,  0.0000,  0.0000)
  40 H      0.213783    0.505444   19.446186    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628854    3.184604   18.607489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:26  -4.45   +inf  -154.447301    3      1      
iter:   2  07:06:32  -5.23  -3.87  -154.447075    2      1      
iter:   3  07:08:38  -5.74  -4.16  -154.447034    2      1      
iter:   4  07:10:45  -5.97  -4.46  -154.447040    3      1      
iter:   5  07:12:51  -6.54  -4.47  -154.447042    2      1      
iter:   6  07:14:57  -6.91  -4.47  -154.447031    2      1      
iter:   7  07:17:02  -6.49  -4.68  -154.447032    2      1      
iter:   8  07:19:07  -7.30  -4.91  -154.447028    2      1      
iter:   9  07:21:13  -7.61  -4.91  -154.447022    2      1      

Converged after 9 iterations.

Dipole moment: (-9.568474, -12.205120, -0.370459) |e|*Ang

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

Kinetic:       -452.057602
Potential:     +328.693905
External:        +0.000000
XC:             -37.685953
Entropy (-ST):   -0.326854
Local:           +6.766055
--------------------------
Free energy:   -154.610449
Extrapolated:  -154.447022

Fermi level: -5.02995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77439    0.22209
  0   208     -5.34727    0.21329
  0   209     -5.32890    0.21158
  0   210     -5.30668    0.20909

  1   207     -5.36873    0.42992
  1   208     -5.14002    0.33351
  1   209     -5.07493    0.27138
  1   210     -4.76653    0.02976



Forces in eV/Ang:
  0 Cu   -0.00687    0.00793    0.05073
  1 Cu   -0.04332    0.00989   -0.14999
  2 Cu    0.01210    0.01093   -0.00604
  3 Cu    0.00278    0.00041   -0.01404
  4 Cu   -0.04358    0.05832   -0.00304
  5 Cu    0.04288   -0.09877   -0.12485
  6 Cu   -0.00167   -0.00189    0.00785
  7 Cu    0.01267   -0.01637    0.02338
  8 Cu    0.07105   -0.05686   -0.00324
  9 Cu   -0.08345    0.09699   -0.12943
 10 Cu    0.00320   -0.00483   -0.01022
 11 Cu   -0.01478    0.00617    0.01558
 12 Cu    0.08390   -0.03109   -0.00700
 13 Cu    0.00883    0.09665    0.01505
 14 Cu   -0.00260   -0.00683   -0.00097
 15 Cu   -0.00870   -0.00231    0.00647
 16 Cu    0.03911    0.06526    0.07346
 17 Cu    0.04565    0.00443   -0.01156
 18 Cu   -0.00033   -0.00560   -0.00218
 19 Cu    0.00760   -0.00385    0.06695
 20 Cu   -0.03299    0.01764    0.04036
 21 Cu    0.12040    0.07816   -0.07911
 22 Cu    0.00481    0.00155    0.00700
 23 Cu    0.00696   -0.00070   -0.00133
 24 Cu   -0.07605    0.01082    0.00230
 25 Cu    0.06751   -0.00133    0.00692
 26 Cu   -0.00649   -0.01028    0.00008
 27 Cu    0.01145    0.00770    0.01139
 28 Cu    0.00469   -0.00380    0.11391
 29 Cu   -0.00977    0.00331    0.01487
 30 Cu    0.00025   -0.00347   -0.00058
 31 Cu   -0.01637    0.01247    0.00153
 32 Cu   -0.03732   -0.07021    0.07820
 33 Cu    0.00408    0.11312   -0.13834
 34 Cu   -0.00870    0.00069   -0.01529
 35 Cu    0.00997    0.01809   -0.03953
 36 N     0.00650    0.01339    0.00405
 37 O    -0.15907    0.17892    0.05849
 38 C    -0.02225    0.00764    0.05534
 39 N    -0.04197   -0.02852    0.02999
 40 H    -0.01874    0.01927   -0.03363
 41 H     0.00321    0.00051   -0.00712

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579471    3.156303   17.586511    ( 0.0000,  0.0000,  0.0000)
  37 O      2.594413    1.835741   20.950717    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586939    1.338532   20.588053    ( 0.0000,  0.0000,  0.0000)
  39 N      0.494104    0.846021   20.358461    ( 0.0000,  0.0000,  0.0000)
  40 H      0.215050    0.502511   19.445842    ( 0.0000,  0.0000,  0.0000)
  41 H      2.628974    3.184083   18.607467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:57  -4.51   +inf  -154.446514    3      1      
iter:   2  08:02:02  -5.31  -4.00  -154.446398    2      1      
iter:   3  08:04:10  -5.84  -4.25  -154.446370    2      1      
iter:   4  08:06:17  -6.01  -4.48  -154.446344    2      1      
iter:   5  08:08:23  -6.45  -4.63  -154.446343    2      1      
iter:   6  08:10:29  -6.93  -4.62  -154.446349    2      1      
iter:   7  08:12:36  -6.67  -4.88  -154.446356    2      1      
iter:   8  08:14:42  -7.18  -4.88  -154.446356    2      1      
iter:   9  08:16:47  -7.50  -5.09  -154.446357    2      1      

Converged after 9 iterations.

Dipole moment: (-9.568879, -12.206992, -0.370068) |e|*Ang

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

Kinetic:       -452.068263
Potential:     +328.698559
External:        +0.000000
XC:             -37.681040
Entropy (-ST):   -0.326841
Local:           +6.767808
--------------------------
Free energy:   -154.609778
Extrapolated:  -154.446357

Fermi level: -5.02974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77410    0.22209
  0   208     -5.34707    0.21329
  0   209     -5.32869    0.21158
  0   210     -5.30648    0.20909

  1   207     -5.36852    0.42992
  1   208     -5.13980    0.33350
  1   209     -5.07475    0.27141
  1   210     -4.76625    0.02975



Forces in eV/Ang:
  0 Cu   -0.00699    0.00778    0.05062
  1 Cu   -0.04330    0.00998   -0.15059
  2 Cu    0.01234    0.01099   -0.00638
  3 Cu    0.00319    0.00051   -0.01386
  4 Cu   -0.04370    0.05826   -0.00312
  5 Cu    0.04308   -0.09875   -0.12547
  6 Cu   -0.00174   -0.00201    0.00746
  7 Cu    0.01254   -0.01654    0.02330
  8 Cu    0.07075   -0.05691   -0.00331
  9 Cu   -0.08345    0.09697   -0.12997
 10 Cu    0.00304   -0.00476   -0.01055
 11 Cu   -0.01518    0.00625    0.01558
 12 Cu    0.08393   -0.03098   -0.00708
 13 Cu    0.00891    0.09682    0.01454
 14 Cu   -0.00239   -0.00640   -0.00110
 15 Cu   -0.00885   -0.00146    0.00695
 16 Cu    0.03930    0.06538    0.07344
 17 Cu    0.04578    0.00462   -0.01209
 18 Cu    0.00025   -0.00570   -0.00268
 19 Cu    0.00858   -0.00417    0.06735
 20 Cu   -0.03275    0.01764    0.04030
 21 Cu    0.12071    0.07805   -0.07969
 22 Cu    0.00506    0.00173    0.00665
 23 Cu    0.00716   -0.00068   -0.00141
 24 Cu   -0.07595    0.01075    0.00227
 25 Cu    0.06739   -0.00148    0.00632
 26 Cu   -0.00694   -0.01019   -0.00030
 27 Cu    0.01110    0.00799    0.01132
 28 Cu    0.00458   -0.00364    0.11394
 29 Cu   -0.01013    0.00330    0.01431
 30 Cu   -0.00020   -0.00368   -0.00099
 31 Cu   -0.01701    0.01221    0.00157
 32 Cu   -0.03727   -0.07027    0.07822
 33 Cu    0.00378    0.11291   -0.13896
 34 Cu   -0.00879    0.00028   -0.01576
 35 Cu    0.01024    0.01801   -0.03945
 36 N     0.00543    0.01142    0.00439
 37 O    -0.16434    0.17954    0.05292
 38 C    -0.01762   -0.01083    0.06200
 39 N    -0.03531   -0.02193    0.02897
 40 H    -0.02389    0.02648   -0.03434
 41 H     0.00281    0.00117   -0.00686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579517    3.156346   17.586498    ( 0.0000,  0.0000,  0.0000)
  37 O      2.594931    1.833807   20.950552    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586660    1.338656   20.587025    ( 0.0000,  0.0000,  0.0000)
  39 N      0.493712    0.846323   20.357315    ( 0.0000,  0.0000,  0.0000)
  40 H      0.216206    0.499208   19.445433    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629099    3.183568   18.607446    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:11  -4.53   +inf  -154.445729    2      1      
iter:   2  08:47:16  -5.35  -4.12  -154.445699    2      1      
iter:   3  08:49:23  -5.91  -4.32  -154.445697    2      1      
iter:   4  08:51:29  -5.84  -4.42  -154.445768    3      1      
iter:   5  08:53:36  -6.34  -4.46  -154.445784    2      1      
iter:   6  08:55:42  -6.54  -4.43  -154.445723    3      1      
iter:   7  08:57:48  -6.69  -4.83  -154.445721    2      1      
iter:   8  08:59:53  -6.89  -4.90  -154.445694    2      1      
iter:   9  09:01:58  -7.42  -5.04  -154.445691    2      1      

Converged after 9 iterations.

Dipole moment: (-9.568131, -12.210450, -0.370049) |e|*Ang

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

Kinetic:       -452.105696
Potential:     +328.728648
External:        +0.000000
XC:             -37.674416
Entropy (-ST):   -0.326894
Local:           +6.769220
--------------------------
Free energy:   -154.609138
Extrapolated:  -154.445691

Fermi level: -5.02977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77424    0.22209
  0   208     -5.34702    0.21329
  0   209     -5.32859    0.21156
  0   210     -5.30629    0.20906

  1   207     -5.36857    0.42992
  1   208     -5.13976    0.33344
  1   209     -5.07487    0.27150
  1   210     -4.76640    0.02978



Forces in eV/Ang:
  0 Cu   -0.00671    0.00817    0.04989
  1 Cu   -0.04344    0.00958   -0.15065
  2 Cu    0.01194    0.01086   -0.00513
  3 Cu    0.00341    0.00090   -0.01342
  4 Cu   -0.04340    0.05830   -0.00392
  5 Cu    0.04249   -0.09874   -0.12553
  6 Cu   -0.00156   -0.00154    0.00876
  7 Cu    0.01323   -0.01638    0.02417
  8 Cu    0.07139   -0.05674   -0.00403
  9 Cu   -0.08347    0.09696   -0.12995
 10 Cu    0.00367   -0.00489   -0.00929
 11 Cu   -0.01359    0.00698    0.01610
 12 Cu    0.08379   -0.03123   -0.00782
 13 Cu    0.00881    0.09628    0.01436
 14 Cu   -0.00288   -0.00776   -0.00046
 15 Cu   -0.00908   -0.00281    0.00735
 16 Cu    0.03886    0.06504    0.07267
 17 Cu    0.04548    0.00424   -0.01211
 18 Cu   -0.00133   -0.00534   -0.00183
 19 Cu    0.00662   -0.00504    0.06751
 20 Cu   -0.03330    0.01765    0.03953
 21 Cu    0.11993    0.07837   -0.07979
 22 Cu    0.00424    0.00130    0.00790
 23 Cu    0.00587   -0.00040   -0.00070
 24 Cu   -0.07613    0.01093    0.00134
 25 Cu    0.06768   -0.00117    0.00641
 26 Cu   -0.00599   -0.01042    0.00096
 27 Cu    0.01123    0.00781    0.01209
 28 Cu    0.00478   -0.00398    0.11299
 29 Cu   -0.00919    0.00339    0.01416
 30 Cu    0.00105   -0.00301   -0.00051
 31 Cu   -0.01502    0.01095    0.00124
 32 Cu   -0.03737   -0.07015    0.07740
 33 Cu    0.00456    0.11351   -0.13905
 34 Cu   -0.00860    0.00103   -0.01437
 35 Cu    0.00988    0.02034   -0.03921
 36 N     0.00296    0.00873    0.00643
 37 O    -0.16154    0.17378    0.04562
 38 C    -0.01173   -0.02172    0.06052
 39 N    -0.03402   -0.02641    0.02930
 40 H    -0.02712    0.03098   -0.03047
 41 H     0.00245    0.00123   -0.00607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579520    3.156330   17.586530    ( 0.0000,  0.0000,  0.0000)
  37 O      2.595389    1.831897   20.950399    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586389    1.338696   20.585909    ( 0.0000,  0.0000,  0.0000)
  39 N      0.493363    0.846564   20.356276    ( 0.0000,  0.0000,  0.0000)
  40 H      0.217606    0.496032   19.444894    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629223    3.183064   18.607435    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:28:23  -4.53   +inf  -154.445326    3      1      
iter:   2  09:30:32  -5.36  -4.15  -154.445259    2      1      
iter:   3  09:32:41  -5.91  -4.28  -154.445186    2      1      
iter:   4  09:34:50  -5.71  -4.39  -154.445023    2      1      
iter:   5  09:36:59  -6.47  -4.59  -154.445024    1      1      
iter:   6  09:39:08  -7.10  -4.59  -154.445026    2      1      
iter:   7  09:41:17  -6.29  -4.60  -154.445082    2      1      
iter:   8  09:43:26  -6.73  -4.77  -154.445077    2      1      
iter:   9  09:45:35  -7.51  -4.80  -154.445069    2      1      

Converged after 9 iterations.

Dipole moment: (-9.568609, -12.214027, -0.369604) |e|*Ang

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

Kinetic:       -452.109455
Potential:     +328.728745
External:        +0.000000
XC:             -37.670705
Entropy (-ST):   -0.326834
Local:           +6.769762
--------------------------
Free energy:   -154.608486
Extrapolated:  -154.445069

Fermi level: -5.02933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77358    0.22209
  0   208     -5.34680    0.21330
  0   209     -5.32839    0.21159
  0   210     -5.30619    0.20910

  1   207     -5.36810    0.42992
  1   208     -5.13942    0.33352
  1   209     -5.07431    0.27138
  1   210     -4.76588    0.02976



Forces in eV/Ang:
  0 Cu   -0.00694    0.00775    0.05032
  1 Cu   -0.04333    0.01019   -0.15123
  2 Cu    0.01256    0.01121   -0.00690
  3 Cu    0.00347    0.00047   -0.01254
  4 Cu   -0.04372    0.05827   -0.00359
  5 Cu    0.04325   -0.09878   -0.12615
  6 Cu   -0.00190   -0.00241    0.00718
  7 Cu    0.01277   -0.01655    0.02411
  8 Cu    0.07073   -0.05702   -0.00358
  9 Cu   -0.08354    0.09691   -0.13059
 10 Cu    0.00267   -0.00473   -0.01080
 11 Cu   -0.01596    0.00581    0.01644
 12 Cu    0.08392   -0.03088   -0.00756
 13 Cu    0.00907    0.09720    0.01395
 14 Cu   -0.00218   -0.00528   -0.00054
 15 Cu   -0.00897   -0.00040    0.00809
 16 Cu    0.03933    0.06543    0.07325
 17 Cu    0.04594    0.00475   -0.01248
 18 Cu    0.00104   -0.00585   -0.00217
 19 Cu    0.01052   -0.00310    0.06720
 20 Cu   -0.03276    0.01761    0.03989
 21 Cu    0.12103    0.07799   -0.08042
 22 Cu    0.00545    0.00200    0.00642
 23 Cu    0.00779   -0.00114   -0.00068
 24 Cu   -0.07599    0.01079    0.00213
 25 Cu    0.06728   -0.00165    0.00534
 26 Cu   -0.00721   -0.01013   -0.00074
 27 Cu    0.01120    0.00792    0.01181
 28 Cu    0.00470   -0.00372    0.11382
 29 Cu   -0.01045    0.00308    0.01357
 30 Cu   -0.00103   -0.00421   -0.00062
 31 Cu   -0.01895    0.01317    0.00072
 32 Cu   -0.03723   -0.07031    0.07848
 33 Cu    0.00341    0.11258   -0.13978
 34 Cu   -0.00892   -0.00028   -0.01622
 35 Cu    0.01034    0.01532   -0.03916
 36 N     0.00641    0.00426   -0.00092
 37 O    -0.15536    0.15425    0.03635
 38 C     0.00483   -0.02777    0.05273
 39 N    -0.02602   -0.04993    0.03021
 40 H    -0.02646    0.03371   -0.02248
 41 H     0.00251    0.00061   -0.00505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579550    3.156276   17.586518    ( 0.0000,  0.0000,  0.0000)
  37 O      2.595863    1.829932   20.950219    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586144    1.338772   20.584752    ( 0.0000,  0.0000,  0.0000)
  39 N      0.493035    0.846750   20.355289    ( 0.0000,  0.0000,  0.0000)
  40 H      0.219052    0.492937   19.444346    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629353    3.182557   18.607423    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:23:07  -4.48   +inf  -154.444409    2      1      
iter:   2  10:25:16  -5.34  -4.21  -154.444385    2      1      
iter:   3  10:27:22  -5.60  -4.28  -154.444353    2      1      
iter:   4  10:29:29  -5.91  -4.47  -154.444372    2      1      
iter:   5  10:31:35  -6.41  -4.55  -154.444359    2      1      
iter:   6  10:33:42  -6.46  -4.58  -154.444373    2      1      
iter:   7  10:35:47  -7.13  -4.75  -154.444349    2      1      
iter:   8  10:37:52  -6.66  -4.91  -154.444326    2      1      
iter:   9  10:39:57  -7.22  -4.71  -154.444336    2      1      
iter:  10  10:42:02  -7.31  -4.81  -154.444350    2      1      
iter:  11  10:44:09  -7.77  -5.09  -154.444349    2      1      

Converged after 11 iterations.

Dipole moment: (-9.567758, -12.217477, -0.370046) |e|*Ang

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

Kinetic:       -452.122349
Potential:     +328.735867
External:        +0.000000
XC:             -37.667481
Entropy (-ST):   -0.326866
Local:           +6.773047
--------------------------
Free energy:   -154.607782
Extrapolated:  -154.444349

Fermi level: -5.02989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77428    0.22209
  0   208     -5.34733    0.21330
  0   209     -5.32887    0.21158
  0   210     -5.30659    0.20908

  1   207     -5.36865    0.42992
  1   208     -5.13993    0.33348
  1   209     -5.07491    0.27141
  1   210     -4.76653    0.02978



Forces in eV/Ang:
  0 Cu   -0.00670    0.00808    0.04962
  1 Cu   -0.04338    0.00979   -0.15132
  2 Cu    0.01219    0.01092   -0.00546
  3 Cu    0.00420    0.00048   -0.01230
  4 Cu   -0.04347    0.05835   -0.00412
  5 Cu    0.04279   -0.09872   -0.12624
  6 Cu   -0.00158   -0.00166    0.00832
  7 Cu    0.01312   -0.01644    0.02407
  8 Cu    0.07122   -0.05675   -0.00426
  9 Cu   -0.08345    0.09692   -0.13066
 10 Cu    0.00351   -0.00475   -0.00956
 11 Cu   -0.01461    0.00742    0.01673
 12 Cu    0.08377   -0.03115   -0.00805
 13 Cu    0.00877    0.09651    0.01372
 14 Cu   -0.00282   -0.00712   -0.00018
 15 Cu   -0.00972   -0.00198    0.00836
 16 Cu    0.03897    0.06508    0.07248
 17 Cu    0.04556    0.00438   -0.01287
 18 Cu   -0.00051   -0.00563   -0.00179
 19 Cu    0.00859   -0.00503    0.06779
 20 Cu   -0.03315    0.01759    0.03934
 21 Cu    0.12021    0.07813   -0.08056
 22 Cu    0.00443    0.00141    0.00749
 23 Cu    0.00625   -0.00036   -0.00081
 24 Cu   -0.07610    0.01087    0.00122
 25 Cu    0.06761   -0.00126    0.00548
 26 Cu   -0.00639   -0.01030    0.00046
 27 Cu    0.01096    0.00778    0.01240
 28 Cu    0.00469   -0.00388    0.11292
 29 Cu   -0.00962    0.00345    0.01348
 30 Cu    0.00035   -0.00328   -0.00027
 31 Cu   -0.01681    0.01164    0.00152
 32 Cu   -0.03732   -0.07021    0.07727
 33 Cu    0.00427    0.11321   -0.13982
 34 Cu   -0.00862    0.00063   -0.01479
 35 Cu    0.01060    0.01797   -0.03744
 36 N     0.00389    0.00843   -0.00012
 37 O    -0.16268    0.16608    0.03177
 38 C     0.01947   -0.04272    0.06925
 39 N    -0.03626   -0.04081    0.01675
 40 H    -0.03289    0.04994   -0.01216
 41 H     0.00174    0.00201   -0.00457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579500    3.156318   17.586569    ( 0.0000,  0.0000,  0.0000)
  37 O      2.596091    1.828346   20.949985    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586157    1.338184   20.583804    ( 0.0000,  0.0000,  0.0000)
  39 N      0.492614    0.847032   20.353993    ( 0.0000,  0.0000,  0.0000)
  40 H      0.220664    0.490028   19.443628    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629467    3.182093   18.607409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:06:15  -4.63   +inf  -154.443790    3      1      
iter:   2  11:08:21  -5.50  -4.31  -154.443790    2      1      
iter:   3  11:10:28  -6.01  -4.38  -154.443779    2      1      
iter:   4  11:12:34  -6.24  -4.56  -154.443782    2      1      
iter:   5  11:14:41  -6.76  -4.56  -154.443776    2      1      
iter:   6  11:16:46  -6.77  -4.68  -154.443768    2      1      
iter:   7  11:18:51  -7.03  -4.82  -154.443765    2      1      
iter:   8  11:20:56  -6.99  -4.92  -154.443761    2      1      
iter:   9  11:23:02  -7.75  -5.18  -154.443761    2      1      

Converged after 9 iterations.

Dipole moment: (-9.567132, -12.221209, -0.369877) |e|*Ang

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

Kinetic:       -452.131703
Potential:     +328.742252
External:        +0.000000
XC:             -37.665161
Entropy (-ST):   -0.326879
Local:           +6.774292
--------------------------
Free energy:   -154.607201
Extrapolated:  -154.443761

Fermi level: -5.02966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77398    0.22209
  0   208     -5.34704    0.21330
  0   209     -5.32854    0.21157
  0   210     -5.30627    0.20907

  1   207     -5.36842    0.42992
  1   208     -5.13965    0.33344
  1   209     -5.07473    0.27147
  1   210     -4.76626    0.02977



Forces in eV/Ang:
  0 Cu   -0.00707    0.00778    0.05005
  1 Cu   -0.04349    0.00986   -0.15106
  2 Cu    0.01203    0.01089   -0.00524
  3 Cu    0.00390    0.00071   -0.01364
  4 Cu   -0.04375    0.05812   -0.00360
  5 Cu    0.04285   -0.09880   -0.12609
  6 Cu   -0.00163   -0.00199    0.00845
  7 Cu    0.01270   -0.01662    0.02386
  8 Cu    0.07070   -0.05689   -0.00389
  9 Cu   -0.08340    0.09697   -0.13044
 10 Cu    0.00334   -0.00460   -0.00949
 11 Cu   -0.01430    0.00715    0.01646
 12 Cu    0.08399   -0.03099   -0.00771
 13 Cu    0.00920    0.09671    0.01405
 14 Cu   -0.00247   -0.00702    0.00004
 15 Cu   -0.00919   -0.00171    0.00777
 16 Cu    0.03925    0.06530    0.07285
 17 Cu    0.04583    0.00461   -0.01256
 18 Cu   -0.00032   -0.00554   -0.00201
 19 Cu    0.00858   -0.00540    0.06690
 20 Cu   -0.03273    0.01772    0.03966
 21 Cu    0.12070    0.07834   -0.08045
 22 Cu    0.00489    0.00179    0.00761
 23 Cu    0.00592   -0.00008   -0.00096
 24 Cu   -0.07593    0.01078    0.00168
 25 Cu    0.06731   -0.00152    0.00573
 26 Cu   -0.00654   -0.01049    0.00067
 27 Cu    0.01067    0.00831    0.01200
 28 Cu    0.00470   -0.00372    0.11328
 29 Cu   -0.00993    0.00312    0.01367
 30 Cu    0.00019   -0.00355   -0.00055
 31 Cu   -0.01650    0.01106    0.00099
 32 Cu   -0.03724   -0.07014    0.07750
 33 Cu    0.00372    0.11317   -0.13972
 34 Cu   -0.00891    0.00070   -0.01470
 35 Cu    0.01064    0.01869   -0.03803
 36 N     0.00565    0.00602   -0.00193
 37 O    -0.16080    0.16509    0.02995
 38 C     0.01656   -0.04859    0.06797
 39 N    -0.02313   -0.04337    0.03318
 40 H    -0.03566    0.05391   -0.01112
 41 H     0.00136    0.00234   -0.00150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579494    3.156380   17.586622    ( 0.0000,  0.0000,  0.0000)
  37 O      2.595953    1.826737   20.949819    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586220    1.337354   20.583014    ( 0.0000,  0.0000,  0.0000)
  39 N      0.492320    0.847243   20.352763    ( 0.0000,  0.0000,  0.0000)
  40 H      0.222163    0.486676   19.442669    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629588    3.181624   18.607413    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:22  -4.60   +inf  -154.443302    3      1      
iter:   2  11:53:28  -5.48  -4.31  -154.443291    2      1      
iter:   3  11:55:35  -5.95  -4.38  -154.443244    2      1      
iter:   4  11:57:41  -6.01  -4.50  -154.443206    2      1      
iter:   5  11:59:46  -6.42  -4.62  -154.443203    2      1      
iter:   6  12:01:51  -6.66  -4.62  -154.443213    2      1      
iter:   7  12:03:57  -6.83  -4.77  -154.443211    2      1      
iter:   8  12:06:02  -6.69  -4.84  -154.443213    2      1      
iter:   9  12:08:09  -7.32  -4.92  -154.443211    2      1      
iter:  10  12:10:16  -7.36  -4.95  -154.443201    2      1      
iter:  11  12:12:22  -7.18  -5.13  -154.443195    2      1      
iter:  12  12:14:28  -8.06  -5.20  -154.443197    2      1      

Converged after 12 iterations.

Dipole moment: (-9.565653, -12.226489, -0.369631) |e|*Ang

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

Kinetic:       -452.114556
Potential:     +328.725861
External:        +0.000000
XC:             -37.667605
Entropy (-ST):   -0.326890
Local:           +6.776549
--------------------------
Free energy:   -154.606642
Extrapolated:  -154.443197

Fermi level: -5.02930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77360    0.22209
  0   208     -5.34668    0.21330
  0   209     -5.32815    0.21157
  0   210     -5.30587    0.20907

  1   207     -5.36804    0.42992
  1   208     -5.13927    0.33342
  1   209     -5.07439    0.27149
  1   210     -4.76591    0.02977



Forces in eV/Ang:
  0 Cu   -0.00725    0.00771    0.05014
  1 Cu   -0.04352    0.00996   -0.15106
  2 Cu    0.01195    0.01089   -0.00525
  3 Cu    0.00413    0.00090   -0.01317
  4 Cu   -0.04388    0.05798   -0.00341
  5 Cu    0.04293   -0.09883   -0.12611
  6 Cu   -0.00166   -0.00220    0.00839
  7 Cu    0.01259   -0.01685    0.02366
  8 Cu    0.07048   -0.05697   -0.00377
  9 Cu   -0.08335    0.09697   -0.13054
 10 Cu    0.00322   -0.00452   -0.00958
 11 Cu   -0.01431    0.00729    0.01656
 12 Cu    0.08408   -0.03089   -0.00757
 13 Cu    0.00938    0.09682    0.01404
 14 Cu   -0.00233   -0.00688    0.00006
 15 Cu   -0.00937   -0.00133    0.00828
 16 Cu    0.03939    0.06538    0.07302
 17 Cu    0.04594    0.00467   -0.01269
 18 Cu   -0.00015   -0.00559   -0.00223
 19 Cu    0.00913   -0.00580    0.06735
 20 Cu   -0.03253    0.01776    0.03980
 21 Cu    0.12087    0.07840   -0.08058
 22 Cu    0.00509    0.00197    0.00754
 23 Cu    0.00584    0.00001   -0.00111
 24 Cu   -0.07583    0.01079    0.00185
 25 Cu    0.06716   -0.00160    0.00568
 26 Cu   -0.00659   -0.01050    0.00063
 27 Cu    0.01055    0.00865    0.01187
 28 Cu    0.00469   -0.00368    0.11350
 29 Cu   -0.01011    0.00298    0.01362
 30 Cu    0.00012   -0.00371   -0.00074
 31 Cu   -0.01694    0.01083    0.00097
 32 Cu   -0.03722   -0.07014    0.07764
 33 Cu    0.00348    0.11310   -0.13988
 34 Cu   -0.00901    0.00073   -0.01473
 35 Cu    0.01081    0.01900   -0.03802
 36 N     0.00553    0.00255   -0.00412
 37 O    -0.13285    0.17418    0.03215
 38 C     0.00130   -0.06536    0.05474
 39 N    -0.02490   -0.06141    0.02655
 40 H    -0.03268    0.06681    0.00994
 41 H     0.00093    0.00277    0.00054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579509    3.156479   17.586684    ( 0.0000,  0.0000,  0.0000)
  37 O      2.595325    1.825914   20.949920    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586385    1.335348   20.582143    ( 0.0000,  0.0000,  0.0000)
  39 N      0.492067    0.846155   20.351246    ( 0.0000,  0.0000,  0.0000)
  40 H      0.223848    0.482990   19.441611    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629719    3.181146   18.607428    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:32  -4.46   +inf  -154.443015    2      1      
iter:   2  12:42:38  -5.31  -4.32  -154.443007    2      1      
iter:   3  12:44:44  -5.89  -4.38  -154.442969    2      1      
iter:   4  12:46:51  -5.79  -4.46  -154.442913    2      1      
iter:   5  12:48:56  -6.13  -4.57  -154.442912    2      1      
iter:   6  12:51:01  -6.31  -4.54  -154.442920    2      1      
iter:   7  12:53:06  -6.55  -4.80  -154.442919    2      1      
iter:   8  12:55:12  -6.77  -4.88  -154.442914    2      1      
iter:   9  12:57:19  -7.31  -4.95  -154.442916    2      1      
iter:  10  12:59:24  -7.30  -4.99  -154.442906    2      1      
iter:  11  13:01:29  -7.41  -5.24  -154.442903    2      1      

Converged after 11 iterations.

Dipole moment: (-9.562762, -12.238971, -0.369530) |e|*Ang

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

Kinetic:       -452.130051
Potential:     +328.738331
External:        +0.000000
XC:             -37.662650
Entropy (-ST):   -0.326894
Local:           +6.774914
--------------------------
Free energy:   -154.606351
Extrapolated:  -154.442903

Fermi level: -5.02926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77357    0.22209
  0   208     -5.34671    0.21330
  0   209     -5.32813    0.21157
  0   210     -5.30584    0.20907

  1   207     -5.36799    0.42991
  1   208     -5.13924    0.33343
  1   209     -5.07432    0.27145
  1   210     -4.76593    0.02979



Forces in eV/Ang:
  0 Cu   -0.00729    0.00778    0.04984
  1 Cu   -0.04350    0.01001   -0.15110
  2 Cu    0.01183    0.01093   -0.00505
  3 Cu    0.00426    0.00114   -0.01319
  4 Cu   -0.04389    0.05793   -0.00365
  5 Cu    0.04292   -0.09885   -0.12620
  6 Cu   -0.00164   -0.00224    0.00856
  7 Cu    0.01266   -0.01687    0.02438
  8 Cu    0.07050   -0.05698   -0.00402
  9 Cu   -0.08331    0.09697   -0.13058
 10 Cu    0.00332   -0.00449   -0.00941
 11 Cu   -0.01427    0.00725    0.01686
 12 Cu    0.08410   -0.03086   -0.00781
 13 Cu    0.00934    0.09682    0.01402
 14 Cu   -0.00234   -0.00688    0.00045
 15 Cu   -0.00942   -0.00099    0.00882
 16 Cu    0.03939    0.06534    0.07275
 17 Cu    0.04595    0.00458   -0.01278
 18 Cu   -0.00024   -0.00570   -0.00201
 19 Cu    0.00978   -0.00562    0.06844
 20 Cu   -0.03254    0.01775    0.03954
 21 Cu    0.12078    0.07842   -0.08071
 22 Cu    0.00501    0.00198    0.00768
 23 Cu    0.00571   -0.00009   -0.00054
 24 Cu   -0.07587    0.01084    0.00150
 25 Cu    0.06713   -0.00153    0.00559
 26 Cu   -0.00648   -0.01048    0.00079
 27 Cu    0.01042    0.00889    0.01248
 28 Cu    0.00470   -0.00374    0.11325
 29 Cu   -0.01008    0.00295    0.01361
 30 Cu    0.00020   -0.00380   -0.00048
 31 Cu   -0.01728    0.01069    0.00163
 32 Cu   -0.03723   -0.07016    0.07738
 33 Cu    0.00351    0.11311   -0.13998
 34 Cu   -0.00903    0.00087   -0.01451
 35 Cu    0.01085    0.01908   -0.03758
 36 N     0.00445   -0.00151   -0.00873
 37 O    -0.14003    0.16260    0.02304
 38 C     0.00205   -0.06079    0.05509
 39 N    -0.00427   -0.03558    0.05011
 40 H    -0.03663    0.07086    0.01000
 41 H     0.00042    0.00279    0.00337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579502    3.156549   17.586709    ( 0.0000,  0.0000,  0.0000)
  37 O      2.594703    1.824947   20.949899    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586604    1.333387   20.581232    ( 0.0000,  0.0000,  0.0000)
  39 N      0.491809    0.845404   20.349836    ( 0.0000,  0.0000,  0.0000)
  40 H      0.225661    0.479276   19.440432    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629847    3.180666   18.607475    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:25:31  -4.47   +inf  -154.442586    2      1      
iter:   2  13:27:36  -5.33  -4.36  -154.442580    2      1      
iter:   3  13:29:43  -5.81  -4.39  -154.442524    2      1      
iter:   4  13:31:50  -5.70  -4.51  -154.442488    2      1      
iter:   5  13:33:56  -6.46  -4.53  -154.442486    2      1      
iter:   6  13:36:03  -6.25  -4.57  -154.442496    2      1      
iter:   7  13:38:09  -6.33  -4.71  -154.442514    2      1      
iter:   8  13:40:14  -6.72  -4.68  -154.442490    2      1      
iter:   9  13:42:19  -7.24  -4.96  -154.442489    2      1      
iter:  10  13:44:25  -7.24  -4.99  -154.442478    2      1      
iter:  11  13:46:31  -7.77  -5.24  -154.442477    2      1      

Converged after 11 iterations.

Dipole moment: (-9.559597, -12.250324, -0.369469) |e|*Ang

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

Kinetic:       -452.133537
Potential:     +328.738542
External:        +0.000000
XC:             -37.659860
Entropy (-ST):   -0.326896
Local:           +6.775827
--------------------------
Free energy:   -154.605925
Extrapolated:  -154.442477

Fermi level: -5.02907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77338    0.22209
  0   208     -5.34652    0.21330
  0   209     -5.32789    0.21156
  0   210     -5.30559    0.20906

  1   207     -5.36780    0.42991
  1   208     -5.13904    0.33343
  1   209     -5.07413    0.27146
  1   210     -4.76575    0.02979



Forces in eV/Ang:
  0 Cu   -0.00703    0.00791    0.05035
  1 Cu   -0.04344    0.00998   -0.15076
  2 Cu    0.01196    0.01100   -0.00540
  3 Cu    0.00438    0.00096   -0.01392
  4 Cu   -0.04374    0.05807   -0.00312
  5 Cu    0.04286   -0.09879   -0.12589
  6 Cu   -0.00163   -0.00210    0.00830
  7 Cu    0.01263   -0.01672    0.02377
  8 Cu    0.07075   -0.05690   -0.00351
  9 Cu   -0.08333    0.09693   -0.13023
 10 Cu    0.00347   -0.00455   -0.00969
 11 Cu   -0.01428    0.00728    0.01625
 12 Cu    0.08399   -0.03094   -0.00726
 13 Cu    0.00914    0.09673    0.01436
 14 Cu   -0.00248   -0.00697    0.00011
 15 Cu   -0.00949   -0.00106    0.00799
 16 Cu    0.03928    0.06523    0.07321
 17 Cu    0.04578    0.00444   -0.01243
 18 Cu   -0.00038   -0.00571   -0.00230
 19 Cu    0.01006   -0.00547    0.06795
 20 Cu   -0.03277    0.01771    0.04010
 21 Cu    0.12050    0.07830   -0.08034
 22 Cu    0.00474    0.00185    0.00740
 23 Cu    0.00564   -0.00006   -0.00122
 24 Cu   -0.07599    0.01089    0.00197
 25 Cu    0.06730   -0.00139    0.00593
 26 Cu   -0.00648   -0.01036    0.00054
 27 Cu    0.01036    0.00878    0.01185
 28 Cu    0.00470   -0.00381    0.11371
 29 Cu   -0.00987    0.00311    0.01395
 30 Cu    0.00031   -0.00370   -0.00073
 31 Cu   -0.01759    0.01098    0.00108
 32 Cu   -0.03725   -0.07021    0.07786
 33 Cu    0.00384    0.11315   -0.13956
 34 Cu   -0.00891    0.00071   -0.01469
 35 Cu    0.01098    0.01921   -0.03767
 36 N     0.00458   -0.00294   -0.00802
 37 O    -0.13341    0.15781    0.01804
 38 C    -0.00032   -0.05595    0.05594
 39 N     0.00216   -0.02812    0.05558
 40 H    -0.03777    0.08025    0.02122
 41 H    -0.00020    0.00302    0.00270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579489    3.156650   17.586785    ( 0.0000,  0.0000,  0.0000)
  37 O      2.594079    1.824010   20.949732    ( 0.0000,  0.0000,  0.0000)
  38 C      1.586866    1.331263   20.580397    ( 0.0000,  0.0000,  0.0000)
  39 N      0.491697    0.844837   20.348403    ( 0.0000,  0.0000,  0.0000)
  40 H      0.227727    0.475686   19.439176    ( 0.0000,  0.0000,  0.0000)
  41 H      2.629964    3.180191   18.607488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:37  -4.44   +inf  -154.442109    3      1      
iter:   2  14:14:43  -5.28  -4.24  -154.442101    2      1      
iter:   3  14:16:50  -5.82  -4.29  -154.442059    2      1      
iter:   4  14:18:56  -5.90  -4.44  -154.442012    3      1      
iter:   5  14:21:02  -6.21  -4.50  -154.442003    2      1      
iter:   6  14:23:09  -6.39  -4.48  -154.442004    2      1      
iter:   7  14:25:15  -6.53  -4.71  -154.442000    3      1      
iter:   8  14:27:20  -6.63  -4.85  -154.442010    2      1      
iter:   9  14:29:24  -7.40  -4.88  -154.442009    2      1      

Converged after 9 iterations.

Dipole moment: (-9.555148, -12.261873, -0.369548) |e|*Ang

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

Kinetic:       -452.147641
Potential:     +328.751701
External:        +0.000000
XC:             -37.659551
Entropy (-ST):   -0.326873
Local:           +6.776918
--------------------------
Free energy:   -154.605445
Extrapolated:  -154.442009

Fermi level: -5.02883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77315    0.22209
  0   208     -5.34623    0.21330
  0   209     -5.32766    0.21157
  0   210     -5.30533    0.20906

  1   207     -5.36752    0.42991
  1   208     -5.13889    0.33350
  1   209     -5.07396    0.27154
  1   210     -4.76547    0.02978



Forces in eV/Ang:
  0 Cu   -0.00640    0.00768    0.05193
  1 Cu   -0.04336    0.00960   -0.15085
  2 Cu    0.01274    0.01055   -0.00636
  3 Cu    0.00371   -0.00155   -0.01614
  4 Cu   -0.04329    0.05885   -0.00224
  5 Cu    0.04310   -0.09833   -0.12581
  6 Cu   -0.00168   -0.00089    0.00717
  7 Cu    0.01277   -0.01639    0.02212
  8 Cu    0.07127   -0.05658   -0.00200
  9 Cu   -0.08358    0.09675   -0.12997
 10 Cu    0.00306   -0.00520   -0.01053
 11 Cu   -0.01602    0.00808    0.01443
 12 Cu    0.08356   -0.03139   -0.00590
 13 Cu    0.00843    0.09634    0.01424
 14 Cu   -0.00306   -0.00664   -0.00150
 15 Cu   -0.00966   -0.00236    0.00557
 16 Cu    0.03912    0.06528    0.07436
 17 Cu    0.04539    0.00493   -0.01227
 18 Cu    0.00052   -0.00473   -0.00261
 19 Cu    0.01122   -0.00342    0.06650
 20 Cu   -0.03330    0.01756    0.04149
 21 Cu    0.12027    0.07754   -0.07973
 22 Cu    0.00466    0.00089    0.00653
 23 Cu    0.00706    0.00035   -0.00276
 24 Cu   -0.07613    0.01047    0.00354
 25 Cu    0.06795   -0.00148    0.00612
 26 Cu   -0.00666   -0.01045   -0.00031
 27 Cu    0.01143    0.00623    0.01039
 28 Cu    0.00436   -0.00352    0.11481
 29 Cu   -0.00983    0.00409    0.01409
 30 Cu   -0.00069   -0.00206   -0.00100
 31 Cu   -0.01891    0.01310   -0.00048
 32 Cu   -0.03723   -0.07030    0.07955
 33 Cu    0.00440    0.11288   -0.13879
 34 Cu   -0.00830   -0.00107   -0.01559
 35 Cu    0.01106    0.01820   -0.03763
 36 N     0.00407    0.00268   -0.01381
 37 O    -0.12299    0.15230    0.01568
 38 C     0.01162   -0.04142    0.06089
 39 N    -0.00801   -0.03947    0.05135
 40 H    -0.03676    0.08608    0.03361
 41 H    -0.00060    0.00337    0.00509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579465    3.156850   17.586814    ( 0.0000,  0.0000,  0.0000)
  37 O      2.593668    1.822985   20.949455    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587145    1.329203   20.579608    ( 0.0000,  0.0000,  0.0000)
  39 N      0.491449    0.844459   20.346898    ( 0.0000,  0.0000,  0.0000)
  40 H      0.229943    0.472165   19.437909    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630075    3.179715   18.607515    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:57:55  -4.37   +inf  -154.441800    3      1      
iter:   2  15:00:02  -5.24  -3.94  -154.441636    2      1      
iter:   3  15:02:08  -5.74  -4.04  -154.441505    3      1      
iter:   4  15:04:15  -5.38  -4.18  -154.441455    3      1      
iter:   5  15:06:20  -5.92  -4.37  -154.441477    2      1      
iter:   6  15:08:25  -6.32  -4.34  -154.441439    2      1      
iter:   7  15:10:30  -6.49  -4.66  -154.441446    2      1      
iter:   8  15:12:36  -6.08  -4.67  -154.441401    2      1      
iter:   9  15:14:42  -6.82  -4.88  -154.441402    2      1      
iter:  10  15:16:48  -7.03  -4.89  -154.441406    2      1      
iter:  11  15:18:54  -7.24  -5.16  -154.441408    2      1      
iter:  12  15:20:59  -7.71  -5.25  -154.441410    2      1      

Converged after 12 iterations.

Dipole moment: (-9.551937, -12.271212, -0.369114) |e|*Ang

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

Kinetic:       -452.102948
Potential:     +328.709908
External:        +0.000000
XC:             -37.662114
Entropy (-ST):   -0.326888
Local:           +6.777189
--------------------------
Free energy:   -154.604854
Extrapolated:  -154.441410

Fermi level: -5.02855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77284    0.22209
  0   208     -5.34608    0.21331
  0   209     -5.32739    0.21157
  0   210     -5.30509    0.20906

  1   207     -5.36722    0.42991
  1   208     -5.13861    0.33350
  1   209     -5.07361    0.27146
  1   210     -4.76524    0.02979



Forces in eV/Ang:
  0 Cu   -0.00682    0.00770    0.05097
  1 Cu   -0.04343    0.00983   -0.15084
  2 Cu    0.01223    0.01076   -0.00592
  3 Cu    0.00403   -0.00053   -0.01483
  4 Cu   -0.04359    0.05841   -0.00284
  5 Cu    0.04307   -0.09853   -0.12589
  6 Cu   -0.00162   -0.00160    0.00769
  7 Cu    0.01268   -0.01663    0.02273
  8 Cu    0.07089   -0.05679   -0.00303
  9 Cu   -0.08341    0.09684   -0.13019
 10 Cu    0.00306   -0.00491   -0.01030
 11 Cu   -0.01548    0.00785    0.01562
 12 Cu    0.08384   -0.03113   -0.00685
 13 Cu    0.00894    0.09659    0.01424
 14 Cu   -0.00272   -0.00652   -0.00053
 15 Cu   -0.00976   -0.00145    0.00726
 16 Cu    0.03927    0.06531    0.07358
 17 Cu    0.04565    0.00485   -0.01242
 18 Cu    0.00033   -0.00506   -0.00233
 19 Cu    0.01201   -0.00406    0.06787
 20 Cu   -0.03292    0.01768    0.04053
 21 Cu    0.12057    0.07794   -0.08013
 22 Cu    0.00503    0.00139    0.00692
 23 Cu    0.00653    0.00015   -0.00198
 24 Cu   -0.07601    0.01063    0.00259
 25 Cu    0.06752   -0.00159    0.00587
 26 Cu   -0.00650   -0.01052    0.00003
 27 Cu    0.01112    0.00728    0.01117
 28 Cu    0.00453   -0.00362    0.11410
 29 Cu   -0.01001    0.00355    0.01396
 30 Cu   -0.00051   -0.00279   -0.00080
 31 Cu   -0.01957    0.01254    0.00081
 32 Cu   -0.03722   -0.07021    0.07858
 33 Cu    0.00387    0.11295   -0.13929
 34 Cu   -0.00869   -0.00039   -0.01503
 35 Cu    0.01135    0.01995   -0.03766
 36 N     0.00375   -0.00609   -0.01445
 37 O    -0.12029    0.14410    0.01237
 38 C     0.01579   -0.02949    0.06613
 39 N    -0.00660   -0.04825    0.04503
 40 H    -0.03834    0.09329    0.04595
 41 H    -0.00112    0.00380    0.00614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579447    3.156847   17.586807    ( 0.0000,  0.0000,  0.0000)
  37 O      2.593484    1.821312   20.949103    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587222    1.327699   20.578995    ( 0.0000,  0.0000,  0.0000)
  39 N      0.491164    0.844675   20.345197    ( 0.0000,  0.0000,  0.0000)
  40 H      0.231881    0.468603   19.437100    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630172    3.179249   18.607582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:01  -4.44   +inf  -154.440776    3      1      
iter:   2  15:45:07  -5.30  -4.03  -154.440721    2      1      
iter:   3  15:47:13  -5.86  -4.14  -154.440686    3      1      
iter:   4  15:49:20  -5.76  -4.26  -154.440683    3      1      
iter:   5  15:51:25  -6.25  -4.40  -154.440691    2      1      
iter:   6  15:53:30  -6.35  -4.36  -154.440647    2      1      
iter:   7  15:55:35  -6.54  -4.68  -154.440644    3      1      
iter:   8  15:57:41  -6.55  -4.72  -154.440619    2      1      
iter:   9  15:59:48  -6.93  -4.92  -154.440617    2      1      
iter:  10  16:01:54  -7.53  -4.93  -154.440623    2      1      

Converged after 10 iterations.

Dipole moment: (-9.548882, -12.277165, -0.369044) |e|*Ang

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

Kinetic:       -452.119690
Potential:     +328.727635
External:        +0.000000
XC:             -37.665037
Entropy (-ST):   -0.326917
Local:           +6.779927
--------------------------
Free energy:   -154.604082
Extrapolated:  -154.440623

Fermi level: -5.02851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77286    0.22209
  0   208     -5.34606    0.21331
  0   209     -5.32726    0.21156
  0   210     -5.30492    0.20905

  1   207     -5.36723    0.42991
  1   208     -5.13847    0.33341
  1   209     -5.07354    0.27142
  1   210     -4.76530    0.02982



Forces in eV/Ang:
  0 Cu   -0.00667    0.00815    0.05037
  1 Cu   -0.04334    0.00998   -0.15091
  2 Cu    0.01198    0.01105   -0.00484
  3 Cu    0.00463    0.00086   -0.01534
  4 Cu   -0.04360    0.05818   -0.00293
  5 Cu    0.04272   -0.09884   -0.12626
  6 Cu   -0.00166   -0.00197    0.00891
  7 Cu    0.01243   -0.01632    0.02328
  8 Cu    0.07112   -0.05685   -0.00339
  9 Cu   -0.08337    0.09695   -0.13047
 10 Cu    0.00393   -0.00450   -0.00925
 11 Cu   -0.01375    0.00749    0.01613
 12 Cu    0.08386   -0.03099   -0.00710
 13 Cu    0.00883    0.09671    0.01417
 14 Cu   -0.00266   -0.00741    0.00058
 15 Cu   -0.00947   -0.00146    0.00692
 16 Cu    0.03914    0.06503    0.07335
 17 Cu    0.04566    0.00413   -0.01271
 18 Cu   -0.00086   -0.00590   -0.00208
 19 Cu    0.01097   -0.00519    0.06735
 20 Cu   -0.03311    0.01764    0.04014
 21 Cu    0.12013    0.07828   -0.08079
 22 Cu    0.00417    0.00183    0.00789
 23 Cu    0.00478    0.00015   -0.00131
 24 Cu   -0.07622    0.01106    0.00201
 25 Cu    0.06749   -0.00115    0.00567
 26 Cu   -0.00634   -0.01023    0.00118
 27 Cu    0.01005    0.00892    0.01157
 28 Cu    0.00468   -0.00395    0.11384
 29 Cu   -0.00963    0.00318    0.01369
 30 Cu    0.00078   -0.00372   -0.00049
 31 Cu   -0.01825    0.01133    0.00055
 32 Cu   -0.03726   -0.07037    0.07784
 33 Cu    0.00425    0.11327   -0.13990
 34 Cu   -0.00873    0.00089   -0.01385
 35 Cu    0.01135    0.02090   -0.03722
 36 N     0.00485   -0.01097   -0.01014
 37 O    -0.10043    0.14432    0.01737
 38 C     0.01320   -0.02750    0.06072
 39 N    -0.00467   -0.07040    0.05094
 40 H    -0.03909    0.09389    0.04788
 41 H    -0.00164    0.00320    0.00292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579444    3.156794   17.586865    ( 0.0000,  0.0000,  0.0000)
  37 O      2.593547    1.819928   20.948795    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587377    1.326069   20.578269    ( 0.0000,  0.0000,  0.0000)
  39 N      0.490913    0.844327   20.343643    ( 0.0000,  0.0000,  0.0000)
  40 H      0.233932    0.465283   19.436340    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630258    3.178769   18.607606    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:30:17  -4.48   +inf  -154.440139    2      1      
iter:   2  16:32:24  -5.37  -4.27  -154.440096    2      1      
iter:   3  16:34:30  -5.96  -4.33  -154.440022    2      1      
iter:   4  16:36:37  -5.66  -4.43  -154.439907    2      1      
iter:   5  16:38:43  -6.38  -4.57  -154.439907    2      1      
iter:   6  16:40:48  -6.48  -4.59  -154.439911    2      1      
iter:   7  16:42:53  -6.54  -4.83  -154.439907    2      1      
iter:   8  16:44:58  -6.76  -4.85  -154.439916    2      1      
iter:   9  16:47:04  -6.85  -4.86  -154.439928    2      1      
iter:  10  16:49:10  -7.43  -4.88  -154.439920    2      1      

Converged after 10 iterations.

Dipole moment: (-9.546001, -12.286437, -0.367892) |e|*Ang

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

Kinetic:       -452.078300
Potential:     +328.690619
External:        +0.000000
XC:             -37.667561
Entropy (-ST):   -0.326892
Local:           +6.778767
--------------------------
Free energy:   -154.603366
Extrapolated:  -154.439920

Fermi level: -5.02752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77180    0.22209
  0   208     -5.34515    0.21332
  0   209     -5.32639    0.21157
  0   210     -5.30409    0.20906

  1   207     -5.36619    0.42990
  1   208     -5.13758    0.33349
  1   209     -5.07258    0.27146
  1   210     -4.76424    0.02980



Forces in eV/Ang:
  0 Cu   -0.00686    0.00770    0.05007
  1 Cu   -0.04345    0.00984   -0.15118
  2 Cu    0.01213    0.01085   -0.00537
  3 Cu    0.00375   -0.00039   -0.01577
  4 Cu   -0.04364    0.05835   -0.00372
  5 Cu    0.04303   -0.09860   -0.12633
  6 Cu   -0.00161   -0.00180    0.00823
  7 Cu    0.01255   -0.01654    0.02269
  8 Cu    0.07085   -0.05678   -0.00384
  9 Cu   -0.08339    0.09686   -0.13053
 10 Cu    0.00317   -0.00475   -0.00994
 11 Cu   -0.01547    0.00751    0.01548
 12 Cu    0.08386   -0.03109   -0.00768
 13 Cu    0.00897    0.09660    0.01393
 14 Cu   -0.00272   -0.00650   -0.00015
 15 Cu   -0.00952   -0.00150    0.00653
 16 Cu    0.03930    0.06528    0.07275
 17 Cu    0.04566    0.00477   -0.01289
 18 Cu    0.00027   -0.00526   -0.00174
 19 Cu    0.01195   -0.00353    0.06736
 20 Cu   -0.03290    0.01770    0.03968
 21 Cu    0.12053    0.07801   -0.08066
 22 Cu    0.00501    0.00146    0.00728
 23 Cu    0.00667   -0.00008   -0.00188
 24 Cu   -0.07600    0.01065    0.00171
 25 Cu    0.06751   -0.00152    0.00550
 26 Cu   -0.00644   -0.01049    0.00063
 27 Cu    0.01109    0.00745    0.01106
 28 Cu    0.00454   -0.00366    0.11325
 29 Cu   -0.01002    0.00345    0.01355
 30 Cu   -0.00048   -0.00301   -0.00033
 31 Cu   -0.01946    0.01282    0.00029
 32 Cu   -0.03721   -0.07019    0.07766
 33 Cu    0.00391    0.11301   -0.13979
 34 Cu   -0.00877   -0.00019   -0.01461
 35 Cu    0.01119    0.01879   -0.03611
 36 N     0.00480   -0.00451   -0.01506
 37 O    -0.11546    0.13504    0.01342
 38 C     0.02215   -0.01204    0.06913
 39 N     0.00525   -0.06376    0.05255
 40 H    -0.04460    0.09674    0.04179
 41 H    -0.00202    0.00345    0.00519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579477    3.156806   17.586813    ( 0.0000,  0.0000,  0.0000)
  37 O      2.593403    1.818511   20.948233    ( 0.0000,  0.0000,  0.0000)
  38 C      1.587881    1.324142   20.577781    ( 0.0000,  0.0000,  0.0000)
  39 N      0.491422    0.843738   20.342349    ( 0.0000,  0.0000,  0.0000)
  40 H      0.236292    0.462171   19.435490    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630319    3.178251   18.607672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:32  -4.44   +inf  -154.439675    3      1      
iter:   2  17:17:38  -5.31  -3.80  -154.439426    2      1      
iter:   3  17:19:44  -5.86  -4.03  -154.439364    2      1      
iter:   4  17:21:50  -5.57  -4.19  -154.439365    3      1      
iter:   5  17:23:57  -6.14  -4.31  -154.439372    2      1      
iter:   6  17:26:02  -6.14  -4.29  -154.439288    3      1      
iter:   7  17:28:07  -6.33  -4.64  -154.439278    3      1      
iter:   8  17:30:12  -6.54  -4.63  -154.439255    2      1      
iter:   9  17:32:18  -6.87  -4.87  -154.439252    2      1      
iter:  10  17:34:25  -7.41  -4.90  -154.439260    2      1      

Converged after 10 iterations.

Dipole moment: (-9.538589, -12.295134, -0.368722) |e|*Ang

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

Kinetic:       -452.051321
Potential:     +328.671491
External:        +0.000000
XC:             -37.679995
Entropy (-ST):   -0.326924
Local:           +6.784026
--------------------------
Free energy:   -154.602722
Extrapolated:  -154.439260

Fermi level: -5.02802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77236    0.22209
  0   208     -5.34560    0.21331
  0   209     -5.32675    0.21156
  0   210     -5.30439    0.20904

  1   207     -5.36671    0.42991
  1   208     -5.13796    0.33340
  1   209     -5.07306    0.27144
  1   210     -4.76484    0.02983



Forces in eV/Ang:
  0 Cu   -0.00669    0.00814    0.05064
  1 Cu   -0.04340    0.01000   -0.15092
  2 Cu    0.01191    0.01095   -0.00471
  3 Cu    0.00443    0.00056   -0.01571
  4 Cu   -0.04360    0.05818   -0.00269
  5 Cu    0.04276   -0.09886   -0.12633
  6 Cu   -0.00169   -0.00190    0.00901
  7 Cu    0.01241   -0.01634    0.02315
  8 Cu    0.07110   -0.05685   -0.00312
  9 Cu   -0.08337    0.09694   -0.13048
 10 Cu    0.00390   -0.00452   -0.00918
 11 Cu   -0.01373    0.00773    0.01593
 12 Cu    0.08386   -0.03099   -0.00683
 13 Cu    0.00888    0.09672    0.01417
 14 Cu   -0.00265   -0.00749    0.00047
 15 Cu   -0.00947   -0.00177    0.00643
 16 Cu    0.03915    0.06504    0.07356
 17 Cu    0.04565    0.00415   -0.01282
 18 Cu   -0.00081   -0.00573   -0.00201
 19 Cu    0.01084   -0.00510    0.06663
 20 Cu   -0.03309    0.01763    0.04038
 21 Cu    0.12017    0.07827   -0.08090
 22 Cu    0.00421    0.00182    0.00799
 23 Cu    0.00477    0.00029   -0.00147
 24 Cu   -0.07618    0.01104    0.00228
 25 Cu    0.06750   -0.00118    0.00559
 26 Cu   -0.00628   -0.01034    0.00130
 27 Cu    0.01025    0.00862    0.01142
 28 Cu    0.00465   -0.00392    0.11407
 29 Cu   -0.00969    0.00317    0.01366
 30 Cu    0.00073   -0.00353   -0.00052
 31 Cu   -0.01790    0.01119   -0.00024
 32 Cu   -0.03726   -0.07036    0.07820
 33 Cu    0.00421    0.11329   -0.13997
 34 Cu   -0.00873    0.00080   -0.01368
 35 Cu    0.01136    0.02081   -0.03628
 36 N     0.00483   -0.01156   -0.00767
 37 O    -0.08129    0.13924    0.02225
 38 C     0.02918   -0.00447    0.06185
 39 N    -0.01672   -0.09066    0.02830
 40 H    -0.04164    0.09728    0.04437
 41 H    -0.00243    0.00265    0.00021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 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      2.579512    3.156737   17.586820    ( 0.0000,  0.0000,  0.0000)
  37 O      2.593645    1.817355   20.947888    ( 0.0000,  0.0000,  0.0000)
  38 C      1.588380    1.322202   20.577235    ( 0.0000,  0.0000,  0.0000)
  39 N      0.491598    0.842716   20.340841    ( 0.0000,  0.0000,  0.0000)
  40 H      0.238433    0.459154   19.434869    ( 0.0000,  0.0000,  0.0000)
  41 H      2.630371    3.177744   18.607706    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:02:45  -4.47   +inf  -154.438940    2      1      
iter:   2  18:04:52  -5.35  -4.16  -154.438883    2      1      
iter:   3  18:06:58  -5.97  -4.26  -154.438830    2      1      
iter:   4  18:09:05  -5.68  -4.35  -154.438684    2      1      
iter:   5  18:11:11  -6.28  -4.53  -154.438679    2      1      
iter:   6  18:13:16  -6.19  -4.56  -154.438678    2      1      
iter:   7  18:15:21  -6.50  -4.79  -154.438678    2      1      
iter:   8  18:17:26  -6.84  -4.79  -154.438679    2      1      
iter:   9  18:19:32  -6.92  -4.85  -154.438688    2      1      
iter:  10  18:21:39  -6.86  -4.87  -154.438698    2      1      
iter:  11  18:23:45  -7.16  -5.11  -154.438698    2      1      
iter:  12  18:25:52  -8.12  -5.16  -154.438691    2      1      

Converged after 12 iterations.

Dipole moment: (-9.533391, -12.307131, -0.366926) |e|*Ang

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

Kinetic:       -451.965852
Potential:     +328.595781
External:        +0.000000
XC:             -37.686206
Entropy (-ST):   -0.326900
Local:           +6.781036
--------------------------
Free energy:   -154.602141
Extrapolated:  -154.438691

Fermi level: -5.02644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.77071    0.22209
  0   208     -5.34415    0.21332
  0   209     -5.32534    0.21157
  0   210     -5.30302    0.20907

  1   207     -5.36508    0.42990
  1   208     -5.13648    0.33348
  1   209     -5.07149    0.27145
  1   210     -4.76321    0.02982


