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

User:   hao@node488.cluster
Date:   Sun Jun 27 16:27:07 2021
Arch:   x86_64
Pid:    45148
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  40

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for N as LCAO basis

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for C as LCAO basis

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

  Using partial waves for H as LCAO basis

Reference energy: -1627041.631307

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 84.29 MiB
  Calculator: 444.40 MiB
    Density: 19.20 MiB
      Arrays: 3.55 MiB
      Localized functions: 14.32 MiB
      Mixer: 1.33 MiB
    Hamiltonian: 3.40 MiB
      Arrays: 2.32 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.08 MiB
    Wavefunctions: 421.80 MiB
      Arrays psit_nG: 338.67 MiB
      Eigensolver: 78.99 MiB
      Projections: 1.73 MiB
      Projectors: 2.41 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.567193    3.167231   17.617120    ( 0.0000,  0.0000,  0.0000)
  37 O      3.591578    2.033831   20.083592    ( 0.0000,  0.0000,  0.0000)
  38 C      3.381428    1.071567   19.435473    ( 0.0000,  0.0000,  0.0000)
  39 N      3.107679    0.144794   18.662978    ( 0.0000,  0.0000,  0.0000)
  40 H      3.399263   -0.822728   18.816536    ( 0.0000,  0.0000,  0.0000)
  41 H      2.223925    3.232431   18.594363    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -185.248669    4      1      
iter:   2  16:31:59  -0.31  -1.20  -181.877447    34     1      
iter:   3  16:34:06  -0.94  -1.21  -170.655837    32     1      
iter:   4  16:36:13  -0.31  -1.29  -155.093206    33     1      
iter:   5  16:38:21  -1.45  -1.62  -155.225956    5      1      
iter:   6  16:40:28  -1.80  -1.64  -155.078510    34     1      
iter:   7  16:42:35  -1.28  -1.70  -154.586013    31     1      
iter:   8  16:44:42  -2.21  -1.91  -154.399478    4      1      
iter:   9  16:46:50  -1.75  -1.91  -154.751696    4      1      
iter:  10  16:48:57  -1.56  -1.91  -154.392050    4      1      
iter:  11  16:51:03  -2.32  -2.19  -154.146108    4      1      
iter:  12  16:53:09  -2.14  -2.33  -154.089881    4      1      
iter:  13  16:55:15  -1.75  -2.28  -154.243664    4      1      
iter:  14  16:57:21  -2.38  -2.47  -154.156828    3      1      
iter:  15  16:59:28  -3.11  -2.58  -154.012826    4      1      
iter:  16  17:01:35  -2.54  -2.71  -153.921665    4      1      
iter:  17  17:03:42  -2.79  -2.87  -153.923079    3      1      
iter:  18  17:05:49  -3.74  -3.10  -153.917000    3      1      
iter:  19  17:07:56  -4.04  -3.13  -153.907286    3      1      
iter:  20  17:10:01  -4.10  -3.15  -153.904266    2      1      
iter:  21  17:12:06  -4.19  -3.20  -153.901829    3      1      
iter:  22  17:14:11  -4.05  -3.24  -153.903002    3      1      
iter:  23  17:16:18  -4.46  -3.28  -153.903924    3      1      
iter:  24  17:18:24  -4.58  -3.30  -153.902969    2      1      
iter:  25  17:20:29  -4.91  -3.37  -153.901987    3      1      
iter:  26  17:22:34  -4.80  -3.39  -153.900971    3      1      
iter:  27  17:24:39  -4.34  -3.44  -153.900916    3      1      
iter:  28  17:26:45  -4.83  -3.64  -153.901211    3      1      
iter:  29  17:28:51  -5.36  -3.72  -153.900955    3      1      
iter:  30  17:30:57  -5.21  -3.78  -153.900425    3      1      
iter:  31  17:33:03  -5.09  -3.82  -153.900431    2      1      
iter:  32  17:35:07  -5.99  -3.91  -153.900430    2      1      
iter:  33  17:37:13  -5.75  -3.94  -153.900472    3      1      
iter:  34  17:39:19  -6.47  -3.98  -153.900514    2      1      
iter:  35  17:41:25  -6.86  -4.02  -153.900489    3      1      
iter:  36  17:43:31  -7.06  -4.05  -153.900471    2      1      
iter:  37  17:45:36  -6.24  -4.07  -153.900456    3      1      
iter:  38  17:47:41  -6.12  -4.27  -153.900423    2      1      
iter:  39  17:49:46  -6.94  -4.47  -153.900414    2      1      
iter:  40  17:51:52  -7.42  -4.50  -153.900417    2      1      

Converged after 40 iterations.

Dipole moment: (-3.698966, -19.328025, 0.303723) |e|*Ang

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

Kinetic:       -451.289188
Potential:     +328.695660
External:        +0.000000
XC:             -38.008397
Entropy (-ST):   -0.327630
Local:           +6.865323
--------------------------
Free energy:   -154.064232
Extrapolated:  -153.900417

Fermi level: -4.30654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.00700    0.22202
  0   208     -4.62233    0.21316
  0   209     -4.60148    0.21116
  0   210     -4.54265    0.20307

  1   207     -4.64747    0.43022
  1   208     -4.40347    0.32222
  1   209     -4.38100    0.30134
  1   210     -4.02956    0.02621



Forces in eV/Ang:
  0 Cu   -0.01086    0.01323    0.04788
  1 Cu   -0.04093    0.01282   -0.15374
  2 Cu    0.00194    0.00090   -0.02562
  3 Cu   -0.05330    0.00689   -0.02515
  4 Cu   -0.03861    0.06085   -0.00794
  5 Cu    0.04659   -0.10134   -0.09926
  6 Cu   -0.00416    0.00466   -0.00894
  7 Cu   -0.01229    0.01124    0.04187
  8 Cu    0.06759   -0.06363   -0.00469
  9 Cu   -0.08250    0.09674   -0.14025
 10 Cu    0.02420    0.00692    0.02999
 11 Cu   -0.01000   -0.06585   -0.05987
 12 Cu    0.08338   -0.03096   -0.01195
 13 Cu    0.01097    0.09444   -0.00704
 14 Cu    0.02007   -0.02392    0.04675
 15 Cu   -0.03266    0.06429    0.12272
 16 Cu    0.03190    0.06979    0.06558
 17 Cu    0.04699   -0.00920   -0.00572
 18 Cu    0.01867   -0.00030   -0.00300
 19 Cu   -0.01061    0.12894   -0.15134
 20 Cu   -0.02762    0.01117    0.04104
 21 Cu    0.11270    0.08610   -0.06947
 22 Cu   -0.01873    0.00864    0.01145
 23 Cu    0.07459   -0.16797   -0.16221
 24 Cu   -0.07395    0.00608   -0.00186
 25 Cu    0.06586   -0.00139    0.01511
 26 Cu   -0.03455    0.00193    0.02886
 27 Cu    0.13275    0.02779   -0.13036
 28 Cu    0.00625    0.00125    0.10941
 29 Cu   -0.01035    0.00430    0.00831
 30 Cu   -0.00022   -0.01031   -0.00602
 31 Cu   -0.03760    0.23811   -0.03594
 32 Cu   -0.04240   -0.07069    0.08444
 33 Cu    0.01468    0.11653   -0.13389
 34 Cu   -0.00560   -0.00508   -0.01335
 35 Cu   -0.05097   -0.04442   -0.00159
 36 N    -0.49858   -0.01225    0.09446
 37 O     0.01349   -0.38721   -0.02153
 38 C     0.09216   -0.26536    0.24865
 39 N    -0.25337    0.24204    0.49687
 40 H    -0.11744    0.33825    0.18793
 41 H     0.49905    0.11300   -0.57673

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.560189    3.166094   17.619071    ( 0.0000,  0.0000,  0.0000)
  37 O      3.588328    2.029012   20.082922    ( 0.0000,  0.0000,  0.0000)
  38 C      3.380621    1.069326   19.437577    ( 0.0000,  0.0000,  0.0000)
  39 N      3.102332    0.149136   18.668570    ( 0.0000,  0.0000,  0.0000)
  40 H      3.396290   -0.816966   18.818089    ( 0.0000,  0.0000,  0.0000)
  41 H      2.231457    3.234206   18.586096    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:08:59  -2.93   +inf  -153.999565    4      1      
iter:   2  18:11:04  -3.81  -2.70  -153.944905    3      1      
iter:   3  18:13:10  -3.92  -2.96  -153.928946    3      1      
iter:   4  18:15:16  -3.92  -3.17  -153.921083    4      1      
iter:   5  18:17:23  -4.67  -3.50  -153.920794    3      1      
iter:   6  18:19:27  -4.30  -3.50  -153.918851    3      1      
iter:   7  18:21:32  -4.23  -3.66  -153.918213    4      1      
iter:   8  18:23:38  -5.16  -3.71  -153.917862    2      1      
iter:   9  18:25:44  -4.96  -3.72  -153.917255    3      1      
iter:  10  18:27:50  -4.73  -3.84  -153.917309    3      1      
iter:  11  18:29:55  -5.98  -3.97  -153.917146    2      1      
iter:  12  18:32:00  -6.29  -4.03  -153.917169    2      1      
iter:  13  18:34:06  -5.56  -4.02  -153.917331    3      1      
iter:  14  18:36:12  -5.96  -4.03  -153.917297    3      1      
iter:  15  18:38:18  -6.44  -4.14  -153.917282    2      1      
iter:  16  18:40:24  -6.96  -4.20  -153.917238    2      1      
iter:  17  18:42:30  -5.69  -4.21  -153.917028    3      1      
iter:  18  18:44:33  -5.49  -4.29  -153.917009    3      1      
iter:  19  18:46:36  -6.25  -4.31  -153.916985    3      1      
iter:  20  18:48:39  -6.51  -4.46  -153.916977    2      1      
iter:  21  18:50:42  -6.84  -4.58  -153.916972    2      1      
iter:  22  18:52:45  -6.67  -4.60  -153.916986    2      1      
iter:  23  18:54:48  -6.79  -4.68  -153.917008    2      1      
iter:  24  18:56:50  -6.96  -4.72  -153.917002    2      1      
iter:  25  18:58:53  -7.36  -5.03  -153.917000    2      1      
iter:  26  19:00:56  -8.05  -5.12  -153.916998    2      1      

Converged after 26 iterations.

Dipole moment: (-3.698334, -19.328489, 0.302193) |e|*Ang

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

Kinetic:       -448.793423
Potential:     +326.644612
External:        +0.000000
XC:             -38.447805
Entropy (-ST):   -0.327649
Local:           +6.843442
--------------------------
Free energy:   -154.080822
Extrapolated:  -153.916998

Fermi level: -4.30745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.00808    0.22202
  0   208     -4.62304    0.21314
  0   209     -4.60266    0.21119
  0   210     -4.54378    0.20311

  1   207     -4.64845    0.43023
  1   208     -4.40412    0.32198
  1   209     -4.38156    0.30100
  1   210     -4.03075    0.02628



Forces in eV/Ang:
  0 Cu   -0.01153    0.01326    0.04767
  1 Cu   -0.04067    0.01332   -0.15484
  2 Cu    0.00212    0.00016   -0.02104
  3 Cu   -0.05312    0.00756   -0.02487
  4 Cu   -0.03894    0.06051   -0.00813
  5 Cu    0.04722   -0.10185   -0.10158
  6 Cu   -0.00375    0.00416   -0.00583
  7 Cu   -0.01267    0.00850    0.04210
  8 Cu    0.06745   -0.06394   -0.00523
  9 Cu   -0.08238    0.09718   -0.14043
 10 Cu    0.02306    0.00761    0.03202
 11 Cu   -0.01031   -0.06446   -0.06019
 12 Cu    0.08365   -0.03086   -0.01196
 13 Cu    0.01067    0.09493   -0.00768
 14 Cu    0.01869   -0.02418    0.04870
 15 Cu   -0.03252    0.06489    0.11562
 16 Cu    0.03189    0.06984    0.06630
 17 Cu    0.04695   -0.00932   -0.00759
 18 Cu    0.01843   -0.00062   -0.00135
 19 Cu   -0.02759    0.11438   -0.15411
 20 Cu   -0.02762    0.01119    0.04090
 21 Cu    0.11355    0.08604   -0.07098
 22 Cu   -0.01820    0.00896    0.01419
 23 Cu    0.07372   -0.16414   -0.15961
 24 Cu   -0.07352    0.00646   -0.00187
 25 Cu    0.06586   -0.00167    0.01365
 26 Cu   -0.03308    0.00089    0.03147
 27 Cu    0.13207    0.02860   -0.12957
 28 Cu    0.00649    0.00128    0.10978
 29 Cu   -0.01103    0.00386    0.00703
 30 Cu   -0.00126   -0.00968   -0.00277
 31 Cu   -0.06252    0.25107   -0.01673
 32 Cu   -0.04221   -0.07048    0.08451
 33 Cu    0.01389    0.11643   -0.13535
 34 Cu   -0.00475   -0.00410   -0.01007
 35 Cu   -0.04859   -0.06473    0.01403
 36 N    -0.18967   -0.00859   -0.42405
 37 O     0.09827   -0.08731    0.19747
 38 C     0.07705   -0.19737    0.29255
 39 N    -0.32345   -0.04271    0.21303
 40 H    -0.11623    0.29434    0.16778
 41 H     0.31490    0.13631   -0.06930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.552123    3.164255   17.616878    ( 0.0000,  0.0000,  0.0000)
  37 O      3.583795    2.024396   20.084089    ( 0.0000,  0.0000,  0.0000)
  38 C      3.379058    1.066510   19.441340    ( 0.0000,  0.0000,  0.0000)
  39 N      3.092921    0.153225   18.674545    ( 0.0000,  0.0000,  0.0000)
  40 H      3.391449   -0.808106   18.820323    ( 0.0000,  0.0000,  0.0000)
  41 H      2.241691    3.237310   18.578045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:12  -2.88   +inf  -153.990749    4      1      
iter:   2  19:08:17  -3.75  -2.76  -153.949388    3      1      
iter:   3  19:10:22  -3.94  -3.02  -153.936567    3      1      
iter:   4  19:12:29  -3.99  -3.23  -153.930650    4      1      
iter:   5  19:14:35  -4.76  -3.52  -153.930493    3      1      
iter:   6  19:16:41  -4.66  -3.51  -153.928919    2      1      
iter:   7  19:18:48  -4.20  -3.67  -153.928586    4      1      
iter:   8  19:20:53  -5.14  -3.73  -153.928232    2      1      
iter:   9  19:22:59  -5.06  -3.74  -153.927568    3      1      
iter:  10  19:25:04  -4.79  -3.85  -153.927535    3      1      
iter:  11  19:27:10  -5.92  -4.00  -153.927440    2      1      
iter:  12  19:29:16  -6.44  -4.02  -153.927398    3      1      
iter:  13  19:31:23  -5.61  -4.09  -153.927343    3      1      
iter:  14  19:33:28  -6.30  -4.29  -153.927348    2      1      
iter:  15  19:35:33  -6.56  -4.31  -153.927358    2      1      
iter:  16  19:37:38  -6.89  -4.35  -153.927352    2      1      
iter:  17  19:39:44  -6.22  -4.32  -153.927334    3      1      
iter:  18  19:41:48  -6.34  -4.40  -153.927341    2      1      
iter:  19  19:43:52  -6.54  -4.51  -153.927336    2      1      
iter:  20  19:45:55  -7.02  -4.79  -153.927333    2      1      
iter:  21  19:47:58  -6.69  -4.79  -153.927336    2      1      
iter:  22  19:50:02  -6.85  -4.93  -153.927345    2      1      
iter:  23  19:52:05  -7.62  -5.03  -153.927341    2      1      

Converged after 23 iterations.

Dipole moment: (-3.698030, -19.323897, 0.302655) |e|*Ang

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

Kinetic:       -447.238490
Potential:     +325.443108
External:        +0.000000
XC:             -38.805796
Entropy (-ST):   -0.327540
Local:           +6.837607
--------------------------
Free energy:   -154.091111
Extrapolated:  -153.927341

Fermi level: -4.30662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.00828    0.22202
  0   208     -4.62225    0.21315
  0   209     -4.60262    0.21127
  0   210     -4.54374    0.20324

  1   207     -4.64772    0.43024
  1   208     -4.40347    0.32214
  1   209     -4.37966    0.29995
  1   210     -4.03029    0.02637



Forces in eV/Ang:
  0 Cu   -0.01175    0.01285    0.04612
  1 Cu   -0.04064    0.01333   -0.15555
  2 Cu    0.00259    0.00004   -0.01858
  3 Cu   -0.05483    0.00506   -0.02633
  4 Cu   -0.03941    0.06058   -0.00954
  5 Cu    0.04724   -0.10191   -0.10272
  6 Cu   -0.00445    0.00387   -0.00422
  7 Cu   -0.01659    0.00740    0.04048
  8 Cu    0.06731   -0.06413   -0.00674
  9 Cu   -0.08243    0.09721   -0.14044
 10 Cu    0.02212    0.00717    0.03269
 11 Cu   -0.01363   -0.06611   -0.05990
 12 Cu    0.08392   -0.03078   -0.01326
 13 Cu    0.01054    0.09499   -0.00758
 14 Cu    0.01857   -0.02368    0.04869
 15 Cu   -0.03154    0.06338    0.11023
 16 Cu    0.03227    0.07001    0.06555
 17 Cu    0.04691   -0.00908   -0.00801
 18 Cu    0.01883   -0.00067   -0.00233
 19 Cu   -0.06599    0.08675   -0.17795
 20 Cu   -0.02767    0.01129    0.03992
 21 Cu    0.11381    0.08583   -0.07104
 22 Cu   -0.01804    0.00929    0.01622
 23 Cu    0.07257   -0.15992   -0.15726
 24 Cu   -0.07343    0.00669   -0.00280
 25 Cu    0.06604   -0.00162    0.01345
 26 Cu   -0.03253    0.00092    0.03257
 27 Cu    0.13154    0.02924   -0.12943
 28 Cu    0.00660    0.00134    0.10879
 29 Cu   -0.01104    0.00395    0.00738
 30 Cu   -0.00193   -0.00971    0.00009
 31 Cu   -0.07662    0.26298   -0.01062
 32 Cu   -0.04191   -0.07049    0.08373
 33 Cu    0.01373    0.11629   -0.13517
 34 Cu   -0.00401   -0.00416   -0.00901
 35 Cu   -0.04125   -0.06812    0.01199
 36 N     0.17765    0.06220   -0.79724
 37 O     0.17236    0.16904    0.38603
 38 C     0.03943   -0.12483    0.32252
 39 N    -0.39123   -0.14624   -0.03487
 40 H    -0.08380    0.13878    0.15971
 41 H     0.16257    0.15022    0.35961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.547463    3.162406   17.604035    ( 0.0000,  0.0000,  0.0000)
  37 O      3.578266    2.023410   20.090330    ( 0.0000,  0.0000,  0.0000)
  38 C      3.375805    1.063879   19.447819    ( 0.0000,  0.0000,  0.0000)
  39 N      3.076726    0.155879   18.677798    ( 0.0000,  0.0000,  0.0000)
  40 H      3.384347   -0.796971   18.823420    ( 0.0000,  0.0000,  0.0000)
  41 H      2.253863    3.242500   18.575849    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:57:20  -2.78   +inf  -153.950882    3      1      
iter:   2  19:59:26  -3.68  -3.37  -153.950305    3      1      
iter:   3  20:01:31  -4.27  -3.44  -153.948890    3      1      
iter:   4  20:03:38  -4.18  -3.52  -153.947439    3      1      
iter:   5  20:05:44  -4.76  -3.70  -153.947478    3      1      
iter:   6  20:07:51  -5.15  -3.70  -153.947210    3      1      
iter:   7  20:09:57  -4.59  -3.79  -153.947223    3      1      
iter:   8  20:12:03  -5.47  -4.01  -153.947122    2      1      
iter:   9  20:14:08  -5.73  -4.01  -153.947039    3      1      
iter:  10  20:16:14  -5.34  -4.08  -153.946772    2      1      
iter:  11  20:18:20  -6.24  -4.27  -153.946775    2      1      
iter:  12  20:20:27  -5.94  -4.31  -153.946777    3      1      
iter:  13  20:22:33  -5.96  -4.46  -153.946806    2      1      
iter:  14  20:24:40  -6.98  -4.43  -153.946799    2      1      
iter:  15  20:26:47  -6.05  -4.48  -153.946805    2      1      
iter:  16  20:28:53  -6.71  -4.68  -153.946814    2      1      
iter:  17  20:31:00  -7.32  -4.80  -153.946814    2      1      
iter:  18  20:33:05  -7.27  -4.82  -153.946804    2      1      
iter:  19  20:35:11  -7.81  -4.93  -153.946802    2      1      

Converged after 19 iterations.

Dipole moment: (-3.693408, -19.318765, 0.306316) |e|*Ang

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

Kinetic:       -447.000387
Potential:     +325.210738
External:        +0.000000
XC:             -38.831896
Entropy (-ST):   -0.327004
Local:           +6.838244
--------------------------
Free energy:   -154.110304
Extrapolated:  -153.946802

Fermi level: -4.30155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.00548    0.22203
  0   208     -4.61820    0.21323
  0   209     -4.59957    0.21148
  0   210     -4.54036    0.20354

  1   207     -4.64306    0.43030
  1   208     -4.39977    0.32336
  1   209     -4.37222    0.29764
  1   210     -4.02523    0.02638



Forces in eV/Ang:
  0 Cu   -0.01193    0.01271    0.04725
  1 Cu   -0.04069    0.01279   -0.15640
  2 Cu    0.00406    0.00079   -0.01805
  3 Cu   -0.05428    0.00652   -0.02728
  4 Cu   -0.03965    0.06042   -0.00831
  5 Cu    0.04660   -0.10188   -0.10390
  6 Cu   -0.00369    0.00389   -0.00481
  7 Cu   -0.01340    0.00691    0.03878
  8 Cu    0.06749   -0.06397   -0.00566
  9 Cu   -0.08252    0.09732   -0.14112
 10 Cu    0.02250    0.00771    0.03166
 11 Cu   -0.01395   -0.06569   -0.05915
 12 Cu    0.08414   -0.03113   -0.01197
 13 Cu    0.01079    0.09466   -0.00780
 14 Cu    0.01682   -0.02470    0.04605
 15 Cu   -0.03415    0.06144    0.10720
 16 Cu    0.03219    0.06985    0.06706
 17 Cu    0.04672   -0.00897   -0.00855
 18 Cu    0.01673   -0.00149   -0.00546
 19 Cu   -0.14032    0.03507   -0.23198
 20 Cu   -0.02811    0.01167    0.04142
 21 Cu    0.11378    0.08623   -0.07118
 22 Cu   -0.01866    0.00919    0.01602
 23 Cu    0.06922   -0.15723   -0.15622
 24 Cu   -0.07340    0.00693   -0.00168
 25 Cu    0.06586   -0.00152    0.01241
 26 Cu   -0.03156    0.00038    0.03012
 27 Cu    0.13221    0.02797   -0.13093
 28 Cu    0.00696    0.00120    0.10984
 29 Cu   -0.01030    0.00378    0.00683
 30 Cu   -0.00188   -0.00969   -0.00354
 31 Cu   -0.05336    0.25336   -0.03445
 32 Cu   -0.04156   -0.07023    0.08482
 33 Cu    0.01389    0.11678   -0.13598
 34 Cu   -0.00385   -0.00309   -0.01113
 35 Cu   -0.03035   -0.01239   -0.03678
 36 N     0.18058    0.09924   -0.38799
 37 O     0.17998    0.06262    0.34582
 38 C    -0.04308   -0.02012    0.31643
 39 N    -0.28379    0.14388   -0.02647
 40 H    -0.02167   -0.10717    0.15763
 41 H     0.22394    0.10992    0.12094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.538955    3.159203   17.578384    ( 0.0000,  0.0000,  0.0000)
  37 O      3.566044    2.020684   20.106654    ( 0.0000,  0.0000,  0.0000)
  38 C      3.365797    1.060376   19.464260    ( 0.0000,  0.0000,  0.0000)
  39 N      3.039012    0.167732   18.683894    ( 0.0000,  0.0000,  0.0000)
  40 H      3.368667   -0.776534   18.831084    ( 0.0000,  0.0000,  0.0000)
  41 H      2.283948    3.254470   18.568647    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:42:53  -2.05   +inf  -153.979098    4      1      
iter:   2  20:44:58  -2.95  -3.06  -153.979022    3      1      
iter:   3  20:47:03  -3.56  -3.10  -153.973268    3      1      
iter:   4  20:49:10  -3.67  -3.19  -153.968130    3      1      
iter:   5  20:51:16  -4.19  -3.36  -153.967919    3      1      
iter:   6  20:53:23  -4.18  -3.35  -153.967296    3      1      
iter:   7  20:55:30  -3.92  -3.51  -153.966752    3      1      
iter:   8  20:57:36  -4.93  -3.62  -153.965837    3      1      
iter:   9  20:59:43  -4.87  -3.72  -153.965455    3      1      
iter:  10  21:01:50  -4.79  -3.79  -153.965108    3      1      
iter:  11  21:03:56  -5.46  -3.88  -153.965099    2      1      
iter:  12  21:06:03  -5.43  -3.94  -153.965139    3      1      
iter:  13  21:08:09  -5.87  -4.11  -153.965159    2      1      
iter:  14  21:10:16  -6.09  -4.11  -153.965141    2      1      
iter:  15  21:12:23  -5.66  -4.16  -153.965172    2      1      
iter:  16  21:14:29  -5.77  -4.29  -153.965260    2      1      
iter:  17  21:16:36  -6.29  -4.33  -153.965171    2      1      
iter:  18  21:18:39  -6.61  -4.33  -153.965145    2      1      
iter:  19  21:20:42  -6.74  -4.33  -153.965139    2      1      
iter:  20  21:22:45  -6.59  -4.55  -153.965147    2      1      
iter:  21  21:24:49  -7.28  -4.60  -153.965153    2      1      
iter:  22  21:26:52  -7.22  -4.64  -153.965138    2      1      
iter:  23  21:28:55  -7.33  -4.74  -153.965113    2      1      
iter:  24  21:30:58  -6.75  -4.79  -153.965083    2      1      
iter:  25  21:33:02  -7.19  -4.88  -153.965076    2      1      
iter:  26  21:35:05  -7.42  -4.93  -153.965079    2      1      

Converged after 26 iterations.

Dipole moment: (-3.705670, -19.271615, 0.313958) |e|*Ang

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

Kinetic:       -446.585268
Potential:     +324.795228
External:        +0.000000
XC:             -38.850343
Entropy (-ST):   -0.325956
Local:           +6.838282
--------------------------
Free energy:   -154.128057
Extrapolated:  -153.965079

Fermi level: -4.29117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.99955    0.22204
  0   208     -4.61009    0.21343
  0   209     -4.59327    0.21189
  0   210     -4.53351    0.20413

  1   207     -4.63331    0.43039
  1   208     -4.39240    0.32599
  1   209     -4.35685    0.29268
  1   210     -4.01467    0.02633



Forces in eV/Ang:
  0 Cu   -0.01224    0.01200    0.04775
  1 Cu   -0.04085    0.01264   -0.15642
  2 Cu    0.00328   -0.00043   -0.01954
  3 Cu   -0.06019    0.00690   -0.02679
  4 Cu   -0.04066    0.06047   -0.00766
  5 Cu    0.04637   -0.10208   -0.10478
  6 Cu   -0.00467    0.00376   -0.00568
  7 Cu   -0.01905    0.00257    0.04142
  8 Cu    0.06763   -0.06406   -0.00510
  9 Cu   -0.08275    0.09745   -0.14085
 10 Cu    0.02145    0.00698    0.02883
 11 Cu   -0.01309   -0.06848   -0.05731
 12 Cu    0.08486   -0.03139   -0.01117
 13 Cu    0.01044    0.09485   -0.00652
 14 Cu    0.01555   -0.02993    0.03498
 15 Cu   -0.03180    0.05958    0.10338
 16 Cu    0.03267    0.07001    0.06845
 17 Cu    0.04626   -0.00862   -0.00783
 18 Cu    0.01155   -0.00013   -0.01848
 19 Cu   -0.28803   -0.07159   -0.33702
 20 Cu   -0.02854    0.01224    0.04247
 21 Cu    0.11430    0.08588   -0.06964
 22 Cu   -0.01961    0.00991    0.01758
 23 Cu    0.06260   -0.14533   -0.15109
 24 Cu   -0.07357    0.00749   -0.00080
 25 Cu    0.06630   -0.00131    0.01204
 26 Cu   -0.02806   -0.00124    0.02654
 27 Cu    0.13067    0.03096   -0.12821
 28 Cu    0.00754    0.00091    0.11035
 29 Cu   -0.00986    0.00368    0.00835
 30 Cu    0.00220   -0.00687   -0.01295
 31 Cu   -0.00418    0.22693   -0.07344
 32 Cu   -0.04104   -0.07004    0.08563
 33 Cu    0.01360    0.11713   -0.13458
 34 Cu   -0.00212    0.00067   -0.01580
 35 Cu   -0.01019    0.10341   -0.12988
 36 N     0.30318    0.18938    0.24140
 37 O     0.20363    0.01674    0.35384
 38 C    -0.21307    0.11177    0.22786
 39 N     0.34007    0.09136    0.11094
 40 H    -0.02703   -0.24353    0.09785
 41 H     0.31419    0.07432   -0.23123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.537044    3.158291   17.563158    ( 0.0000,  0.0000,  0.0000)
  37 O      3.555035    2.019853   20.124304    ( 0.0000,  0.0000,  0.0000)
  38 C      3.351868    1.061286   19.478361    ( 0.0000,  0.0000,  0.0000)
  39 N      3.013889    0.178120   18.688800    ( 0.0000,  0.0000,  0.0000)
  40 H      3.353990   -0.762191   18.836916    ( 0.0000,  0.0000,  0.0000)
  41 H      2.312797    3.265177   18.559205    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:40:21  -2.27   +inf  -153.975976    4      1      
iter:   2  21:42:26  -3.19  -3.20  -153.976352    3      1      
iter:   3  21:44:32  -3.75  -3.21  -153.971468    3      1      
iter:   4  21:46:38  -4.03  -3.36  -153.969492    3      1      
iter:   5  21:48:45  -4.34  -3.48  -153.968554    3      1      
iter:   6  21:50:52  -4.18  -3.48  -153.968459    3      1      
iter:   7  21:52:59  -4.74  -3.72  -153.968907    3      1      
iter:   8  21:55:05  -4.63  -3.75  -153.967648    3      1      
iter:   9  21:57:12  -5.02  -3.89  -153.967520    3      1      
iter:  10  21:59:19  -5.48  -3.96  -153.967448    3      1      
iter:  11  22:01:26  -5.58  -4.11  -153.967517    3      1      
iter:  12  22:03:33  -5.96  -4.14  -153.967528    2      1      
iter:  13  22:05:39  -6.08  -4.17  -153.967538    2      1      
iter:  14  22:07:46  -5.82  -4.22  -153.967582    2      1      
iter:  15  22:09:53  -6.17  -4.39  -153.967596    2      1      
iter:  16  22:12:00  -6.50  -4.46  -153.967520    2      1      
iter:  17  22:14:03  -6.74  -4.50  -153.967497    2      1      
iter:  18  22:16:07  -6.93  -4.51  -153.967498    2      1      
iter:  19  22:18:10  -7.47  -4.84  -153.967490    2      1      

Converged after 19 iterations.

Dipole moment: (-3.744904, -19.188916, 0.316236) |e|*Ang

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

Kinetic:       -446.393871
Potential:     +324.617396
External:        +0.000000
XC:             -38.868477
Entropy (-ST):   -0.325309
Local:           +6.840117
--------------------------
Free energy:   -154.130145
Extrapolated:  -153.967490

Fermi level: -4.28766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -4.99857    0.22204
  0   208     -4.60771    0.21352
  0   209     -4.59216    0.21213
  0   210     -4.53217    0.20449

  1   207     -4.63007    0.43042
  1   208     -4.39085    0.32768
  1   209     -4.35015    0.28948
  1   210     -4.01051    0.02617



Forces in eV/Ang:
  0 Cu   -0.01230    0.01163    0.04742
  1 Cu   -0.04096    0.01236   -0.15769
  2 Cu    0.00500    0.00053   -0.01566
  3 Cu   -0.06048    0.00735   -0.02843
  4 Cu   -0.04098    0.06047   -0.00789
  5 Cu    0.04584   -0.10218   -0.10653
  6 Cu   -0.00408    0.00306   -0.00350
  7 Cu   -0.01642    0.00155    0.03810
  8 Cu    0.06769   -0.06394   -0.00525
  9 Cu   -0.08282    0.09760   -0.14166
 10 Cu    0.02112    0.00738    0.03008
 11 Cu   -0.01596   -0.06881   -0.05589
 12 Cu    0.08500   -0.03147   -0.01129
 13 Cu    0.01060    0.09492   -0.00614
 14 Cu    0.01389   -0.03116    0.03161
 15 Cu   -0.03608    0.05747    0.09708
 16 Cu    0.03289    0.07007    0.06841
 17 Cu    0.04618   -0.00836   -0.00757
 18 Cu    0.00905   -0.00045   -0.02285
 19 Cu   -0.37379   -0.13025   -0.39113
 20 Cu   -0.02869    0.01239    0.04258
 21 Cu    0.11460    0.08607   -0.06935
 22 Cu   -0.01917    0.01023    0.01923
 23 Cu    0.05712   -0.14033   -0.14782
 24 Cu   -0.07347    0.00777   -0.00071
 25 Cu    0.06618   -0.00113    0.01115
 26 Cu   -0.02682   -0.00216    0.02563
 27 Cu    0.13255    0.02933   -0.13008
 28 Cu    0.00769    0.00084    0.11013
 29 Cu   -0.00949    0.00322    0.00862
 30 Cu    0.00256   -0.00691   -0.01536
 31 Cu    0.03311    0.21262   -0.10712
 32 Cu   -0.04072   -0.07001    0.08546
 33 Cu    0.01320    0.11744   -0.13478
 34 Cu   -0.00254    0.00201   -0.01647
 35 Cu    0.00746    0.18694   -0.20066
 36 N     0.44304    0.22737    0.50312
 37 O     0.21975   -0.07343    0.28499
 38 C    -0.25835    0.19179    0.18537
 39 N     0.61265    0.03107    0.21720
 40 H    -0.04629   -0.30019    0.06759
 41 H     0.27176    0.06902   -0.21839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.542553    3.159446   17.554808    ( 0.0000,  0.0000,  0.0000)
  37 O      3.542985    2.020162   20.145861    ( 0.0000,  0.0000,  0.0000)
  38 C      3.331635    1.067030   19.492661    ( 0.0000,  0.0000,  0.0000)
  39 N      2.996349    0.188330   18.693847    ( 0.0000,  0.0000,  0.0000)
  40 H      3.337167   -0.750885   18.841922    ( 0.0000,  0.0000,  0.0000)
  41 H      2.344882    3.276843   18.548064    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:33  -2.28   +inf  -153.982719    3      1      
iter:   2  22:27:38  -3.20  -3.23  -153.982972    3      1      
iter:   3  22:29:44  -3.75  -3.26  -153.978714    3      1      
iter:   4  22:31:51  -4.04  -3.34  -153.976459    3      1      
iter:   5  22:33:57  -4.35  -3.48  -153.975827    3      1      
iter:   6  22:36:04  -4.21  -3.44  -153.975144    3      1      
iter:   7  22:38:11  -4.31  -3.63  -153.975358    3      1      
iter:   8  22:40:18  -4.69  -3.76  -153.974406    3      1      
iter:   9  22:42:24  -5.23  -3.86  -153.974329    2      1      
iter:  10  22:44:31  -5.84  -3.90  -153.974160    3      1      
iter:  11  22:46:38  -5.42  -3.97  -153.974039    3      1      
iter:  12  22:48:45  -5.61  -4.11  -153.974072    3      1      
iter:  13  22:50:51  -5.92  -4.13  -153.974088    3      1      
iter:  14  22:52:58  -6.02  -4.10  -153.974108    2      1      
iter:  15  22:55:05  -5.92  -4.17  -153.974099    3      1      
iter:  16  22:57:12  -6.72  -4.45  -153.974087    2      1      
iter:  17  22:59:18  -7.30  -4.46  -153.974080    2      1      
iter:  18  23:01:21  -5.96  -4.49  -153.974098    2      1      
iter:  19  23:03:25  -6.88  -4.61  -153.974096    2      1      
iter:  20  23:05:28  -7.63  -4.68  -153.974094    2      1      

Converged after 20 iterations.

Dipole moment: (-3.808317, -19.070544, 0.314331) |e|*Ang

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

Kinetic:       -446.215112
Potential:     +324.484123
External:        +0.000000
XC:             -38.920610
Entropy (-ST):   -0.324949
Local:           +6.839979
--------------------------
Free energy:   -154.136568
Extrapolated:  -153.974094

Fermi level: -4.28830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.00052    0.22204
  0   208     -4.60860    0.21354
  0   209     -4.59421    0.21226
  0   210     -4.53400    0.20468

  1   207     -4.63075    0.43043
  1   208     -4.39264    0.32867
  1   209     -4.34874    0.28740
  1   210     -4.01021    0.02594



Forces in eV/Ang:
  0 Cu   -0.01206    0.01123    0.05020
  1 Cu   -0.04106    0.01211   -0.15685
  2 Cu    0.00697    0.00129   -0.01650
  3 Cu   -0.06174    0.01059   -0.03057
  4 Cu   -0.04140    0.06064   -0.00523
  5 Cu    0.04527   -0.10230   -0.10623
  6 Cu   -0.00384    0.00274   -0.00574
  7 Cu   -0.01616    0.00059    0.04018
  8 Cu    0.06813   -0.06365   -0.00195
  9 Cu   -0.08312    0.09763   -0.14035
 10 Cu    0.02084    0.00753    0.02660
 11 Cu   -0.01457   -0.07096   -0.05505
 12 Cu    0.08515   -0.03171   -0.00850
 13 Cu    0.00986    0.09509   -0.00450
 14 Cu    0.01234   -0.03296    0.02543
 15 Cu   -0.03047    0.05931    0.09598
 16 Cu    0.03307    0.07004    0.07112
 17 Cu    0.04611   -0.00847   -0.00578
 18 Cu    0.00670   -0.00116   -0.03064
 19 Cu   -0.37981   -0.13081   -0.38437
 20 Cu   -0.02900    0.01266    0.04526
 21 Cu    0.11443    0.08576   -0.06769
 22 Cu   -0.01962    0.01060    0.01812
 23 Cu    0.05338   -0.13172   -0.14041
 24 Cu   -0.07368    0.00806    0.00206
 25 Cu    0.06672   -0.00065    0.01183
 26 Cu   -0.02655   -0.00226    0.02095
 27 Cu    0.12455    0.02975   -0.12158
 28 Cu    0.00797    0.00048    0.11282
 29 Cu   -0.00917    0.00323    0.01095
 30 Cu    0.00403   -0.00614   -0.02208
 31 Cu    0.07185    0.18528   -0.12714
 32 Cu   -0.04060   -0.06987    0.08822
 33 Cu    0.01329    0.11775   -0.13256
 34 Cu   -0.00202    0.00261   -0.02193
 35 Cu    0.01194    0.24794   -0.25266
 36 N     0.51406    0.20885    0.34304
 37 O     0.14980   -0.24803    0.27874
 38 C    -0.23426    0.12794    0.13772
 39 N     0.75112   -0.03899    0.33334
 40 H    -0.04967   -0.33418    0.07114
 41 H     0.15522    0.07813    0.04514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.557039    3.162182   17.549192    ( 0.0000,  0.0000,  0.0000)
  37 O      3.526819    2.018545   20.173054    ( 0.0000,  0.0000,  0.0000)
  38 C      3.303421    1.077378   19.507790    ( 0.0000,  0.0000,  0.0000)
  39 N      2.984563    0.200011   18.700587    ( 0.0000,  0.0000,  0.0000)
  40 H      3.316561   -0.742574   18.846709    ( 0.0000,  0.0000,  0.0000)
  41 H      2.381311    3.290754   18.539154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:12  -2.10   +inf  -153.996716    3      1      
iter:   2  23:17:17  -3.02  -3.14  -153.996681    3      1      
iter:   3  23:19:23  -3.63  -3.18  -153.993201    3      1      
iter:   4  23:21:29  -3.75  -3.24  -153.989460    3      1      
iter:   5  23:23:36  -4.08  -3.33  -153.989105    3      1      
iter:   6  23:25:42  -4.07  -3.32  -153.986601    3      1      
iter:   7  23:27:49  -4.23  -3.52  -153.986235    3      1      
iter:   8  23:29:56  -4.44  -3.62  -153.985810    3      1      
iter:   9  23:32:02  -5.02  -3.85  -153.985900    2      1      
iter:  10  23:34:09  -5.82  -3.88  -153.985613    2      1      
iter:  11  23:36:16  -5.25  -3.91  -153.985446    2      1      
iter:  12  23:38:22  -4.98  -3.97  -153.985757    3      1      
iter:  13  23:40:29  -5.74  -4.09  -153.985755    2      1      
iter:  14  23:42:36  -5.59  -4.08  -153.985490    2      1      
iter:  15  23:44:42  -5.71  -4.13  -153.985437    2      1      
iter:  16  23:46:49  -5.65  -4.27  -153.985436    2      1      
iter:  17  23:48:55  -6.39  -4.43  -153.985437    2      1      
iter:  18  23:50:59  -6.28  -4.47  -153.985409    2      1      
iter:  19  23:53:02  -6.39  -4.70  -153.985414    2      1      
iter:  20  23:55:06  -7.37  -4.82  -153.985410    2      1      
iter:  21  23:57:09  -7.59  -4.86  -153.985413    2      1      

Converged after 21 iterations.

Dipole moment: (-3.903443, -18.899759, 0.312328) |e|*Ang

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

Kinetic:       -446.001570
Potential:     +324.352155
External:        +0.000000
XC:             -39.003376
Entropy (-ST):   -0.324808
Local:           +6.829783
--------------------------
Free energy:   -154.147817
Extrapolated:  -153.985413

Fermi level: -4.29053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.00335    0.22204
  0   208     -4.61048    0.21351
  0   209     -4.59728    0.21234
  0   210     -4.53669    0.20476

  1   207     -4.63267    0.43039
  1   208     -4.39547    0.32918
  1   209     -4.34980    0.28622
  1   210     -4.01117    0.02563



Forces in eV/Ang:
  0 Cu   -0.01146    0.01145    0.05016
  1 Cu   -0.04132    0.01250   -0.15778
  2 Cu    0.00888    0.00314   -0.01257
  3 Cu   -0.06039    0.01800   -0.03029
  4 Cu   -0.04063    0.06072   -0.00561
  5 Cu    0.04550   -0.10250   -0.10740
  6 Cu   -0.00096    0.00163   -0.00437
  7 Cu   -0.00670   -0.00050    0.03949
  8 Cu    0.06808   -0.06323   -0.00172
  9 Cu   -0.08318    0.09776   -0.14133
 10 Cu    0.02090    0.00907    0.02663
 11 Cu   -0.00914   -0.06841   -0.05150
 12 Cu    0.08454   -0.03136   -0.00890
 13 Cu    0.00912    0.09564   -0.00491
 14 Cu    0.00915   -0.03408    0.02413
 15 Cu   -0.03125    0.05903    0.09499
 16 Cu    0.03327    0.07030    0.07118
 17 Cu    0.04528   -0.00866   -0.00638
 18 Cu    0.00308   -0.00256   -0.03088
 19 Cu   -0.33495   -0.08977   -0.33360
 20 Cu   -0.02848    0.01207    0.04469
 21 Cu    0.11463    0.08503   -0.06807
 22 Cu   -0.01856    0.01019    0.01924
 23 Cu    0.04907   -0.12789   -0.13597
 24 Cu   -0.07368    0.00788    0.00097
 25 Cu    0.06728   -0.00039    0.01142
 26 Cu   -0.02505   -0.00392    0.02067
 27 Cu    0.12169    0.02777   -0.11887
 28 Cu    0.00707    0.00077    0.11270
 29 Cu   -0.00895    0.00270    0.00998
 30 Cu    0.00469   -0.00593   -0.02839
 31 Cu    0.13184    0.14774   -0.16306
 32 Cu   -0.04084   -0.07072    0.08800
 33 Cu    0.01257    0.11834   -0.13363
 34 Cu   -0.00362    0.00453   -0.02216
 35 Cu    0.00952    0.31564   -0.31114
 36 N     0.24157    0.08515    0.15805
 37 O     0.05860   -0.07488    0.22488
 38 C    -0.04752   -0.10687    0.05800
 39 N     0.69757   -0.03451    0.33807
 40 H    -0.03153   -0.31813    0.09311
 41 H     0.11237    0.07801    0.27789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.572188    3.164028   17.545307    ( 0.0000,  0.0000,  0.0000)
  37 O      3.507735    2.019147   20.201216    ( 0.0000,  0.0000,  0.0000)
  38 C      3.274225    1.087043   19.521157    ( 0.0000,  0.0000,  0.0000)
  39 N      2.977195    0.212567   18.707860    ( 0.0000,  0.0000,  0.0000)
  40 H      3.295014   -0.736880   18.851259    ( 0.0000,  0.0000,  0.0000)
  41 H      2.418315    3.305136   18.534263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:02:25  -2.08   +inf  -154.001101    3      1      
iter:   2  00:04:30  -3.00  -3.17  -154.002037    2      1      
iter:   3  00:06:36  -3.57  -3.18  -153.996901    3      1      
iter:   4  00:08:42  -3.61  -3.26  -153.992770    3      1      
iter:   5  00:10:49  -4.11  -3.39  -153.991808    3      1      
iter:   6  00:12:55  -4.01  -3.40  -153.990566    3      1      
iter:   7  00:15:02  -4.41  -3.50  -153.989987    3      1      
iter:   8  00:17:08  -4.53  -3.60  -153.989409    3      1      
iter:   9  00:19:15  -5.19  -3.84  -153.989250    2      1      
iter:  10  00:21:22  -5.08  -3.87  -153.988613    3      1      
iter:  11  00:23:28  -4.95  -4.01  -153.988690    3      1      
iter:  12  00:25:35  -5.74  -4.04  -153.988700    2      1      
iter:  13  00:27:41  -6.02  -4.11  -153.988677    3      1      
iter:  14  00:29:48  -6.02  -4.18  -153.988651    2      1      
iter:  15  00:31:54  -6.75  -4.36  -153.988645    2      1      
iter:  16  00:33:58  -6.24  -4.37  -153.988595    2      1      
iter:  17  00:36:03  -6.51  -4.58  -153.988600    2      1      
iter:  18  00:38:06  -6.97  -4.62  -153.988602    2      1      
iter:  19  00:40:09  -7.56  -4.63  -153.988605    2      1      

Converged after 19 iterations.

Dipole moment: (-4.030752, -18.689350, 0.301130) |e|*Ang

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

Kinetic:       -445.921401
Potential:     +324.300947
External:        +0.000000
XC:             -39.028219
Entropy (-ST):   -0.324687
Local:           +6.822411
--------------------------
Free energy:   -154.150949
Extrapolated:  -153.988605

Fermi level: -4.30342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.01650    0.22204
  0   208     -4.62361    0.21353
  0   209     -4.61144    0.21246
  0   210     -4.55059    0.20492

  1   207     -4.64544    0.43037
  1   208     -4.40932    0.33000
  1   209     -4.36116    0.28465
  1   210     -4.02314    0.02541



Forces in eV/Ang:
  0 Cu   -0.01165    0.01077    0.04577
  1 Cu   -0.04119    0.01185   -0.15948
  2 Cu    0.00829    0.00348   -0.00766
  3 Cu   -0.05896    0.01218   -0.02500
  4 Cu   -0.04125    0.06085   -0.01000
  5 Cu    0.04428   -0.10194   -0.10904
  6 Cu   -0.00243    0.00134   -0.00156
  7 Cu   -0.00964    0.00032    0.03635
  8 Cu    0.06819   -0.06301   -0.00534
  9 Cu   -0.08293    0.09780   -0.14113
 10 Cu    0.02027    0.00749    0.02949
 11 Cu   -0.02061   -0.06991   -0.04210
 12 Cu    0.08446   -0.03154   -0.01302
 13 Cu    0.00969    0.09572   -0.00433
 14 Cu    0.01047   -0.03426    0.02446
 15 Cu   -0.04167    0.05594    0.08493
 16 Cu    0.03346    0.07054    0.06630
 17 Cu    0.04664   -0.00821   -0.00676
 18 Cu    0.00316   -0.00176   -0.03204
 19 Cu   -0.27686   -0.04840   -0.28186
 20 Cu   -0.02841    0.01204    0.04068
 21 Cu    0.11445    0.08568   -0.06733
 22 Cu   -0.01678    0.01075    0.01935
 23 Cu    0.03858   -0.12396   -0.14162
 24 Cu   -0.07323    0.00808   -0.00242
 25 Cu    0.06622   -0.00023    0.01100
 26 Cu   -0.02508   -0.00409    0.02194
 27 Cu    0.12963    0.02791   -0.12677
 28 Cu    0.00751    0.00071    0.10896
 29 Cu   -0.00948    0.00202    0.01068
 30 Cu    0.00624   -0.00586   -0.02365
 31 Cu    0.19928    0.12623   -0.20378
 32 Cu   -0.04070   -0.07037    0.08437
 33 Cu    0.01178    0.11799   -0.13337
 34 Cu   -0.00482    0.00535   -0.02105
 35 Cu    0.02554    0.36452   -0.35460
 36 N    -0.04488   -0.02038    0.08547
 37 O    -0.11381   -0.20328    0.09916
 38 C     0.24495    0.09125    0.33078
 39 N     0.49916   -0.23866    0.19041
 40 H    -0.02611   -0.22970    0.10496
 41 H     0.10092    0.04920    0.40317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.585355    3.164808   17.542242    ( 0.0000,  0.0000,  0.0000)
  37 O      3.486256    2.018982   20.228633    ( 0.0000,  0.0000,  0.0000)
  38 C      3.247080    1.098362   19.536331    ( 0.0000,  0.0000,  0.0000)
  39 N      2.970533    0.223695   18.714458    ( 0.0000,  0.0000,  0.0000)
  40 H      3.273161   -0.731621   18.855871    ( 0.0000,  0.0000,  0.0000)
  41 H      2.455575    3.319436   18.531585    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:25  -2.10   +inf  -153.991197    3      1      
iter:   2  00:47:30  -3.03  -3.23  -153.993201    2      1      
iter:   3  00:49:36  -3.68  -3.25  -153.994452    2      1      
iter:   4  00:51:43  -3.41  -3.23  -153.989556    3      1      
iter:   5  00:53:49  -4.04  -3.34  -153.987908    2      1      
iter:   6  00:55:56  -4.64  -3.49  -153.987215    2      1      
iter:   7  00:58:02  -3.76  -3.52  -153.986289    3      1      
iter:   8  01:00:09  -4.33  -3.68  -153.985054    2      1      
iter:   9  01:02:15  -5.02  -3.80  -153.984470    2      1      
iter:  10  01:04:22  -4.88  -3.84  -153.984011    2      1      
iter:  11  01:06:28  -5.31  -4.02  -153.984155    2      1      
iter:  12  01:08:35  -5.22  -4.02  -153.984169    2      1      
iter:  13  01:10:41  -5.49  -4.32  -153.984207    2      1      
iter:  14  01:12:48  -6.57  -4.32  -153.984148    2      1      
iter:  15  01:14:54  -6.69  -4.40  -153.984101    2      1      
iter:  16  01:17:01  -5.44  -4.45  -153.984055    2      1      
iter:  17  01:19:07  -6.28  -4.60  -153.984057    2      1      
iter:  18  01:21:13  -6.64  -4.72  -153.984057    2      1      
iter:  19  01:23:19  -7.32  -4.76  -153.984048    2      1      
iter:  20  01:25:22  -6.66  -4.95  -153.984031    2      1      
iter:  21  01:27:25  -7.26  -5.08  -153.984032    2      1      
iter:  22  01:29:28  -8.21  -5.11  -153.984031    2      1      

Converged after 22 iterations.

Dipole moment: (-4.145369, -18.483488, 0.298705) |e|*Ang

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

Kinetic:       -445.985900
Potential:     +324.364610
External:        +0.000000
XC:             -39.023215
Entropy (-ST):   -0.324636
Local:           +6.822792
--------------------------
Free energy:   -154.146349
Extrapolated:  -153.984031

Fermi level: -4.30541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.01885    0.22205
  0   208     -4.62540    0.21352
  0   209     -4.61385    0.21250
  0   210     -4.55295    0.20498

  1   207     -4.64731    0.43035
  1   208     -4.41183    0.33044
  1   209     -4.36183    0.28329
  1   210     -4.02449    0.02526



Forces in eV/Ang:
  0 Cu   -0.01123    0.01044    0.04817
  1 Cu   -0.04134    0.01120   -0.16049
  2 Cu    0.01000    0.00476   -0.00691
  3 Cu   -0.05742    0.02376   -0.03010
  4 Cu   -0.04105    0.06095   -0.00818
  5 Cu    0.04354   -0.10181   -0.11069
  6 Cu   -0.00231    0.00112   -0.00284
  7 Cu    0.00323   -0.00044    0.03937
  8 Cu    0.06814   -0.06251   -0.00269
  9 Cu   -0.08379    0.09768   -0.14131
 10 Cu    0.02013    0.00684    0.02771
 11 Cu   -0.00709   -0.06539   -0.04891
 12 Cu    0.08394   -0.03171   -0.01124
 13 Cu    0.00928    0.09665   -0.00453
 14 Cu    0.00887   -0.03458    0.02332
 15 Cu   -0.03190    0.05857    0.08897
 16 Cu    0.03358    0.07054    0.06827
 17 Cu    0.04694   -0.00811   -0.00687
 18 Cu    0.00227   -0.00250   -0.02907
 19 Cu   -0.23504   -0.00391   -0.22794
 20 Cu   -0.02848    0.01194    0.04202
 21 Cu    0.11504    0.08537   -0.06777
 22 Cu   -0.01590    0.01097    0.01960
 23 Cu    0.04220   -0.12077   -0.12819
 24 Cu   -0.07310    0.00802   -0.00110
 25 Cu    0.06633   -0.00012    0.01054
 26 Cu   -0.02469   -0.00503    0.01905
 27 Cu    0.11724    0.02446   -0.11348
 28 Cu    0.00727    0.00105    0.11080
 29 Cu   -0.00962    0.00177    0.01151
 30 Cu    0.00684   -0.00521   -0.03275
 31 Cu    0.25581    0.07251   -0.24097
 32 Cu   -0.04037   -0.07057    0.08620
 33 Cu    0.01149    0.11820   -0.13225
 34 Cu   -0.00593    0.00551   -0.02376
 35 Cu    0.00206    0.39809   -0.39485
 36 N    -0.38653   -0.04427    0.05412
 37 O    -0.18610   -0.03538    0.08617
 38 C     0.34456   -0.17605    0.18018
 39 N     0.46452   -0.17740    0.21289
 40 H     0.00143   -0.17537    0.13511
 41 H     0.06205    0.01866    0.45200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.593176    3.164404   17.542250    ( 0.0000,  0.0000,  0.0000)
  37 O      3.459454    2.019583   20.255865    ( 0.0000,  0.0000,  0.0000)
  38 C      3.221898    1.108895   19.550797    ( 0.0000,  0.0000,  0.0000)
  39 N      2.967764    0.234290   18.721331    ( 0.0000,  0.0000,  0.0000)
  40 H      3.250600   -0.727534   18.860727    ( 0.0000,  0.0000,  0.0000)
  41 H      2.493034    3.333397   18.532980    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:34:44  -2.11   +inf  -153.987275    3      1      
iter:   2  01:36:49  -3.04  -3.24  -153.989483    2      1      
iter:   3  01:38:55  -3.70  -3.28  -153.990063    2      1      
iter:   4  01:41:01  -4.01  -3.27  -153.986640    3      1      
iter:   5  01:43:08  -3.86  -3.33  -153.984348    3      1      
iter:   6  01:45:14  -4.36  -3.55  -153.984178    2      1      
iter:   7  01:47:21  -3.95  -3.58  -153.983416    3      1      
iter:   8  01:49:27  -4.37  -3.71  -153.983601    3      1      
iter:   9  01:51:34  -4.98  -3.82  -153.982142    2      1      
iter:  10  01:53:41  -4.83  -3.89  -153.981858    2      1      
iter:  11  01:55:48  -5.15  -3.98  -153.981994    2      1      
iter:  12  01:57:55  -5.07  -3.99  -153.982529    2      1      
iter:  13  02:00:02  -5.82  -3.98  -153.982408    2      1      
iter:  14  02:02:08  -4.99  -4.07  -153.981935    2      1      
iter:  15  02:04:15  -6.04  -4.38  -153.981931    2      1      
iter:  16  02:06:21  -6.67  -4.46  -153.981918    2      1      
iter:  17  02:08:26  -6.82  -4.54  -153.981905    2      1      
iter:  18  02:10:31  -6.00  -4.56  -153.981890    2      1      
iter:  19  02:12:38  -6.06  -4.74  -153.981911    2      1      
iter:  20  02:14:44  -7.17  -4.77  -153.981894    2      1      
iter:  21  02:16:49  -7.21  -4.85  -153.981890    2      1      
iter:  22  02:18:55  -7.06  -4.94  -153.981888    2      1      
iter:  23  02:21:02  -7.19  -5.11  -153.981885    2      1      
iter:  24  02:23:07  -7.40  -5.17  -153.981884    2      1      

Converged after 24 iterations.

Dipole moment: (-4.265338, -18.274023, 0.294330) |e|*Ang

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

Kinetic:       -446.172457
Potential:     +324.523914
External:        +0.000000
XC:             -38.998544
Entropy (-ST):   -0.324675
Local:           +6.827540
--------------------------
Free energy:   -154.144222
Extrapolated:  -153.981884

Fermi level: -4.31011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.02363    0.22205
  0   208     -4.62980    0.21349
  0   209     -4.61856    0.21250
  0   210     -4.55799    0.20503

  1   207     -4.65193    0.43034
  1   208     -4.41705    0.33088
  1   209     -4.36507    0.28180
  1   210     -4.02911    0.02524



Forces in eV/Ang:
  0 Cu   -0.01106    0.00981    0.04800
  1 Cu   -0.04117    0.01074   -0.16172
  2 Cu    0.01122    0.00587   -0.00427
  3 Cu   -0.05568    0.02498   -0.03027
  4 Cu   -0.04146    0.06112   -0.00833
  5 Cu    0.04285   -0.10153   -0.11247
  6 Cu   -0.00295    0.00091   -0.00287
  7 Cu    0.00633    0.00007    0.03943
  8 Cu    0.06803   -0.06225   -0.00240
  9 Cu   -0.08407    0.09771   -0.14103
 10 Cu    0.02006    0.00593    0.02756
 11 Cu   -0.00780   -0.06484   -0.04829
 12 Cu    0.08365   -0.03191   -0.01137
 13 Cu    0.00914    0.09729   -0.00394
 14 Cu    0.00824   -0.03430    0.02340
 15 Cu   -0.03084    0.05927    0.08710
 16 Cu    0.03385    0.07056    0.06808
 17 Cu    0.04771   -0.00798   -0.00712
 18 Cu    0.00224   -0.00306   -0.02869
 19 Cu   -0.20389    0.02415   -0.18310
 20 Cu   -0.02868    0.01195    0.04186
 21 Cu    0.11529    0.08536   -0.06771
 22 Cu   -0.01487    0.01150    0.01957
 23 Cu    0.03945   -0.11796   -0.12426
 24 Cu   -0.07281    0.00824   -0.00089
 25 Cu    0.06598    0.00000    0.01029
 26 Cu   -0.02433   -0.00575    0.01749
 27 Cu    0.11477    0.02327   -0.11004
 28 Cu    0.00744    0.00132    0.11089
 29 Cu   -0.01009    0.00138    0.01271
 30 Cu    0.00702   -0.00541   -0.03303
 31 Cu    0.28937    0.05109   -0.26576
 32 Cu   -0.03982   -0.07054    0.08622
 33 Cu    0.01098    0.11802   -0.13129
 34 Cu   -0.00697    0.00598   -0.02456
 35 Cu   -0.00187    0.40015   -0.40993
 36 N    -0.42816   -0.08685    0.06840
 37 O    -0.21157    0.13308    0.07048
 38 C     0.38255   -0.37831    0.12204
 39 N     0.39997   -0.11056    0.28743
 40 H    -0.00604   -0.12136    0.17064
 41 H     0.06154    0.02842    0.43518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.599043    3.162551   17.546206    ( 0.0000,  0.0000,  0.0000)
  37 O      3.429171    2.023204   20.281746    ( 0.0000,  0.0000,  0.0000)
  38 C      3.198913    1.116570   19.562652    ( 0.0000,  0.0000,  0.0000)
  39 N      2.970563    0.244298   18.729292    ( 0.0000,  0.0000,  0.0000)
  40 H      3.228254   -0.725462   18.865572    ( 0.0000,  0.0000,  0.0000)
  41 H      2.528274    3.346642   18.538781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:04  -2.10   +inf  -153.995511    3      1      
iter:   2  02:32:09  -3.05  -3.16  -153.995813    2      1      
iter:   3  02:34:15  -3.66  -3.25  -153.993416    3      1      
iter:   4  02:36:22  -3.80  -3.30  -153.989232    3      1      
iter:   5  02:38:28  -4.32  -3.45  -153.989046    2      1      
iter:   6  02:40:35  -4.60  -3.44  -153.988098    3      1      
iter:   7  02:42:41  -4.22  -3.55  -153.987424    3      1      
iter:   8  02:44:48  -4.87  -3.64  -153.986889    2      1      
iter:   9  02:46:54  -4.91  -3.73  -153.986602    3      1      
iter:  10  02:49:01  -5.34  -3.98  -153.986616    2      1      
iter:  11  02:51:08  -5.45  -3.99  -153.986665    2      1      
iter:  12  02:53:14  -5.50  -4.16  -153.986871    2      1      
iter:  13  02:55:20  -6.54  -4.14  -153.986776    2      1      
iter:  14  02:57:25  -6.35  -4.26  -153.986695    2      1      
iter:  15  02:59:31  -5.93  -4.35  -153.986634    2      1      
iter:  16  03:01:36  -6.48  -4.54  -153.986617    2      1      
iter:  17  03:03:42  -6.98  -4.60  -153.986610    2      1      
iter:  18  03:05:48  -6.97  -4.66  -153.986610    2      1      
iter:  19  03:07:53  -7.20  -4.70  -153.986602    2      1      
iter:  20  03:09:58  -7.28  -4.81  -153.986595    2      1      
iter:  21  03:12:02  -8.00  -5.01  -153.986594    2      1      

Converged after 21 iterations.

Dipole moment: (-4.389552, -18.065475, 0.278339) |e|*Ang

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

Kinetic:       -446.573774
Potential:     +324.839509
External:        +0.000000
XC:             -38.925664
Entropy (-ST):   -0.324868
Local:           +6.835770
--------------------------
Free energy:   -154.149028
Extrapolated:  -153.986594

Fermi level: -4.32779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.04082    0.22204
  0   208     -4.64681    0.21344
  0   209     -4.63615    0.21249
  0   210     -4.57590    0.20507

  1   207     -4.66952    0.43033
  1   208     -4.43511    0.33120
  1   209     -4.38152    0.28053
  1   210     -4.04707    0.02530



Forces in eV/Ang:
  0 Cu   -0.01087    0.00957    0.04730
  1 Cu   -0.04109    0.01086   -0.16276
  2 Cu    0.01328    0.00768   -0.00133
  3 Cu   -0.05235    0.02424   -0.02560
  4 Cu   -0.04134    0.06122   -0.00906
  5 Cu    0.04288   -0.10132   -0.11423
  6 Cu   -0.00152    0.00043   -0.00270
  7 Cu    0.00871    0.00069    0.03810
  8 Cu    0.06817   -0.06192   -0.00289
  9 Cu   -0.08378    0.09788   -0.14070
 10 Cu    0.02005    0.00622    0.02640
 11 Cu   -0.01148   -0.06395   -0.04055
 12 Cu    0.08335   -0.03201   -0.01207
 13 Cu    0.00852    0.09747   -0.00365
 14 Cu    0.00632   -0.03343    0.02429
 15 Cu   -0.03390    0.05714    0.08000
 16 Cu    0.03390    0.07063    0.06750
 17 Cu    0.04726   -0.00790   -0.00768
 18 Cu    0.00145   -0.00447   -0.02741
 19 Cu   -0.16922    0.05059   -0.13641
 20 Cu   -0.02867    0.01183    0.04121
 21 Cu    0.11528    0.08481   -0.06779
 22 Cu   -0.01362    0.01121    0.01954
 23 Cu    0.03528   -0.11519   -0.12333
 24 Cu   -0.07256    0.00823   -0.00131
 25 Cu    0.06621    0.00008    0.00981
 26 Cu   -0.02358   -0.00683    0.01730
 27 Cu    0.11550    0.02159   -0.11201
 28 Cu    0.00736    0.00145    0.11039
 29 Cu   -0.01001    0.00104    0.01325
 30 Cu    0.00566   -0.00616   -0.03113
 31 Cu    0.30507    0.04763   -0.27877
 32 Cu   -0.03974   -0.07054    0.08557
 33 Cu    0.01026    0.11814   -0.13093
 34 Cu   -0.00808    0.00655   -0.02462
 35 Cu   -0.00188    0.36390   -0.39361
 36 N    -0.46738   -0.02283    0.08703
 37 O    -0.39219   -0.00288   -0.10166
 38 C     0.48522   -0.05626    0.50253
 39 N     0.27631   -0.34069    0.09359
 40 H    -0.04263   -0.06542    0.18473
 41 H     0.03024   -0.00220    0.35332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.603848    3.160928   17.549303    ( 0.0000,  0.0000,  0.0000)
  37 O      3.397936    2.025757   20.306603    ( 0.0000,  0.0000,  0.0000)
  38 C      3.177051    1.125453   19.577371    ( 0.0000,  0.0000,  0.0000)
  39 N      2.971459    0.252991   18.736617    ( 0.0000,  0.0000,  0.0000)
  40 H      3.205554   -0.722223   18.870885    ( 0.0000,  0.0000,  0.0000)
  41 H      2.563822    3.359913   18.543733    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:17  -2.12   +inf  -153.992779    3      1      
iter:   2  03:19:22  -3.06  -3.18  -153.993479    2      1      
iter:   3  03:21:28  -3.71  -3.28  -153.992530    2      1      
iter:   4  03:23:35  -3.87  -3.34  -153.989430    2      1      
iter:   5  03:25:42  -4.09  -3.44  -153.989241    3      1      
iter:   6  03:27:49  -4.27  -3.43  -153.987628    3      1      
iter:   7  03:29:55  -4.38  -3.64  -153.987671    3      1      
iter:   8  03:32:02  -4.77  -3.76  -153.987132    3      1      
iter:   9  03:34:09  -5.39  -3.97  -153.987140    2      1      
iter:  10  03:36:15  -5.83  -3.98  -153.987123    2      1      
iter:  11  03:38:22  -5.49  -4.02  -153.987260    2      1      
iter:  12  03:40:29  -5.44  -4.07  -153.987445    3      1      
iter:  13  03:42:35  -6.29  -4.18  -153.987386    2      1      
iter:  14  03:44:42  -5.50  -4.22  -153.987115    3      1      
iter:  15  03:46:49  -6.21  -4.57  -153.987115    2      1      
iter:  16  03:48:55  -7.07  -4.59  -153.987120    2      1      
iter:  17  03:51:00  -7.01  -4.63  -153.987119    2      1      
iter:  18  03:53:05  -6.75  -4.67  -153.987095    2      1      
iter:  19  03:55:11  -7.67  -4.92  -153.987096    2      1      

Converged after 19 iterations.

Dipole moment: (-4.494734, -17.880002, 0.273357) |e|*Ang

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

Kinetic:       -446.996765
Potential:     +325.164330
External:        +0.000000
XC:             -38.843800
Entropy (-ST):   -0.325007
Local:           +6.851643
--------------------------
Free energy:   -154.149600
Extrapolated:  -153.987096

Fermi level: -4.33339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.04593    0.22204
  0   208     -4.65173    0.21338
  0   209     -4.64124    0.21244
  0   210     -4.58163    0.20509

  1   207     -4.67497    0.43031
  1   208     -4.44110    0.33153
  1   209     -4.38612    0.27949
  1   210     -4.05277    0.02533



Forces in eV/Ang:
  0 Cu   -0.01067    0.00911    0.04731
  1 Cu   -0.04100    0.01065   -0.16318
  2 Cu    0.01446    0.00906    0.00167
  3 Cu   -0.04972    0.02429   -0.02262
  4 Cu   -0.04154    0.06131   -0.00895
  5 Cu    0.04250   -0.10118   -0.11532
  6 Cu   -0.00127   -0.00003   -0.00271
  7 Cu    0.01036    0.00122    0.03761
  8 Cu    0.06813   -0.06164   -0.00259
  9 Cu   -0.08384    0.09799   -0.13976
 10 Cu    0.02016    0.00585    0.02552
 11 Cu   -0.01389   -0.06369   -0.03528
 12 Cu    0.08307   -0.03212   -0.01198
 13 Cu    0.00816    0.09786   -0.00255
 14 Cu    0.00532   -0.03291    0.02541
 15 Cu   -0.03479    0.05628    0.07846
 16 Cu    0.03408    0.07060    0.06745
 17 Cu    0.04745   -0.00782   -0.00753
 18 Cu    0.00082   -0.00553   -0.02627
 19 Cu   -0.14381    0.07064   -0.09638
 20 Cu   -0.02877    0.01183    0.04121
 21 Cu    0.11542    0.08458   -0.06732
 22 Cu   -0.01255    0.01157    0.01998
 23 Cu    0.03126   -0.11238   -0.12146
 24 Cu   -0.07231    0.00838   -0.00081
 25 Cu    0.06623    0.00019    0.01037
 26 Cu   -0.02265   -0.00787    0.01698
 27 Cu    0.11473    0.02106   -0.11167
 28 Cu    0.00744    0.00163    0.11061
 29 Cu   -0.01020    0.00073    0.01500
 30 Cu    0.00532   -0.00686   -0.02922
 31 Cu    0.31963    0.04190   -0.29249
 32 Cu   -0.03936   -0.07049    0.08553
 33 Cu    0.00977    0.11811   -0.12952
 34 Cu   -0.00912    0.00771   -0.02477
 35 Cu   -0.00248    0.33541   -0.38381
 36 N    -0.54457    0.06072    0.15987
 37 O    -0.33933    0.01785   -0.11170
 38 C     0.46054   -0.28721    0.39984
 39 N     0.21317   -0.15334    0.17612
 40 H    -0.04472   -0.06604    0.22029
 41 H    -0.01302   -0.05420    0.22724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.603128    3.159537   17.556978    ( 0.0000,  0.0000,  0.0000)
  37 O      3.363663    2.028523   20.327041    ( 0.0000,  0.0000,  0.0000)
  38 C      3.159626    1.130537   19.590143    ( 0.0000,  0.0000,  0.0000)
  39 N      2.976056    0.261461   18.744327    ( 0.0000,  0.0000,  0.0000)
  40 H      3.183856   -0.720612   18.876436    ( 0.0000,  0.0000,  0.0000)
  41 H      2.594372    3.370531   18.551093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:25  -2.15   +inf  -153.997639    4      1      
iter:   2  04:04:30  -3.08  -3.28  -153.999225    3      1      
iter:   3  04:06:36  -3.73  -3.32  -153.998370    3      1      
iter:   4  04:08:42  -3.92  -3.37  -153.995755    3      1      
iter:   5  04:10:48  -4.24  -3.53  -153.995465    3      1      
iter:   6  04:12:55  -4.43  -3.49  -153.994268    3      1      
iter:   7  04:15:02  -4.50  -3.70  -153.994142    3      1      
iter:   8  04:17:08  -4.95  -3.84  -153.993887    3      1      
iter:   9  04:19:15  -5.34  -3.99  -153.993893    2      1      
iter:  10  04:21:21  -5.63  -3.98  -153.993970    3      1      
iter:  11  04:23:27  -5.54  -4.09  -153.994144    2      1      
iter:  12  04:25:34  -5.80  -4.17  -153.994178    2      1      
iter:  13  04:27:40  -6.08  -4.19  -153.994017    2      1      
iter:  14  04:29:47  -5.69  -4.23  -153.993852    3      1      
iter:  15  04:31:53  -6.69  -4.55  -153.993864    2      1      
iter:  16  04:33:59  -7.15  -4.58  -153.993884    2      1      
iter:  17  04:36:05  -7.62  -4.61  -153.993886    2      1      

Converged after 17 iterations.

Dipole moment: (-4.600569, -17.699202, 0.264094) |e|*Ang

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

Kinetic:       -447.088501
Potential:     +325.219771
External:        +0.000000
XC:             -38.824479
Entropy (-ST):   -0.325290
Local:           +6.861968
--------------------------
Free energy:   -154.156532
Extrapolated:  -153.993886

Fermi level: -4.34327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05498    0.22204
  0   208     -4.66065    0.21330
  0   209     -4.65015    0.21235
  0   210     -4.59145    0.20508

  1   207     -4.68468    0.43029
  1   208     -4.45132    0.33182
  1   209     -4.39533    0.27880
  1   210     -4.06330    0.02548



Forces in eV/Ang:
  0 Cu   -0.01037    0.00881    0.04837
  1 Cu   -0.04044    0.01066   -0.16170
  2 Cu    0.01651    0.01046    0.00077
  3 Cu   -0.04358    0.02277   -0.01529
  4 Cu   -0.04153    0.06156   -0.00774
  5 Cu    0.04255   -0.10077   -0.11458
  6 Cu   -0.00108   -0.00018   -0.00617
  7 Cu    0.01288    0.00210    0.03944
  8 Cu    0.06815   -0.06144   -0.00160
  9 Cu   -0.08374    0.09802   -0.13706
 10 Cu    0.01960    0.00549    0.02112
 11 Cu   -0.01813   -0.06083   -0.02782
 12 Cu    0.08282   -0.03225   -0.01104
 13 Cu    0.00765    0.09828    0.00009
 14 Cu    0.00334   -0.03193    0.02306
 15 Cu   -0.03929    0.05694    0.07700
 16 Cu    0.03418    0.07046    0.06883
 17 Cu    0.04745   -0.00776   -0.00601
 18 Cu    0.00024   -0.00677   -0.02807
 19 Cu   -0.12186    0.08503   -0.04783
 20 Cu   -0.02908    0.01180    0.04252
 21 Cu    0.11564    0.08402   -0.06528
 22 Cu   -0.01153    0.01139    0.01558
 23 Cu    0.02953   -0.11202   -0.11623
 24 Cu   -0.07222    0.00846    0.00069
 25 Cu    0.06609    0.00024    0.01207
 26 Cu   -0.02148   -0.00878    0.01253
 27 Cu    0.11528    0.01999   -0.10864
 28 Cu    0.00740    0.00187    0.11172
 29 Cu   -0.01048    0.00063    0.01824
 30 Cu    0.00438   -0.00684   -0.03025
 31 Cu    0.28807    0.06215   -0.27466
 32 Cu   -0.03890   -0.07051    0.08634
 33 Cu    0.00931    0.11770   -0.12659
 34 Cu   -0.00929    0.00803   -0.02801
 35 Cu   -0.00235    0.27528   -0.34621
 36 N    -0.53003    0.12271    0.15429
 37 O    -0.18400   -0.02943   -0.11687
 38 C     0.48325   -0.24140    0.45093
 39 N     0.25778   -0.28110    0.09640
 40 H    -0.03304   -0.01500    0.22493
 41 H    -0.04987   -0.06123    0.17894

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.599945    3.158256   17.567367    ( 0.0000,  0.0000,  0.0000)
  37 O      3.328056    2.031118   20.345079    ( 0.0000,  0.0000,  0.0000)
  38 C      3.144729    1.135605   19.602363    ( 0.0000,  0.0000,  0.0000)
  39 N      2.984352    0.267101   18.750340    ( 0.0000,  0.0000,  0.0000)
  40 H      3.162405   -0.719359   18.881721    ( 0.0000,  0.0000,  0.0000)
  41 H      2.621770    3.379834   18.560863    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:45:40  -2.16   +inf  -154.005585    4      1      
iter:   2  04:47:45  -3.08  -3.19  -154.005342    3      1      
iter:   3  04:49:51  -3.70  -3.27  -154.003999    3      1      
iter:   4  04:51:57  -3.98  -3.34  -154.002344    3      1      
iter:   5  04:54:04  -4.34  -3.50  -154.002435    3      1      
iter:   6  04:56:11  -4.27  -3.47  -154.000888    3      1      
iter:   7  04:58:17  -4.31  -3.73  -154.000972    3      1      
iter:   8  05:00:24  -5.24  -3.86  -154.000696    3      1      
iter:   9  05:02:30  -5.09  -3.91  -154.000356    3      1      
iter:  10  05:04:36  -4.92  -4.01  -154.000660    3      1      
iter:  11  05:06:43  -5.27  -4.06  -154.000816    3      1      
iter:  12  05:08:50  -5.49  -4.12  -154.000909    3      1      
iter:  13  05:10:56  -6.12  -4.23  -154.000854    3      1      
iter:  14  05:13:02  -5.62  -4.28  -154.000542    2      1      
iter:  15  05:15:09  -5.48  -4.33  -154.000389    2      1      
iter:  16  05:17:12  -5.91  -4.42  -154.000353    3      1      
iter:  17  05:19:15  -6.57  -4.73  -154.000349    2      1      
iter:  18  05:21:18  -7.30  -4.74  -154.000351    2      1      
iter:  19  05:23:21  -6.68  -4.77  -154.000372    2      1      
iter:  20  05:25:25  -7.37  -4.94  -154.000363    1      1      
iter:  21  05:27:28  -8.13  -5.03  -154.000363    2      1      

Converged after 21 iterations.

Dipole moment: (-4.669385, -17.577786, 0.261490) |e|*Ang

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

Kinetic:       -447.521641
Potential:     +325.582175
External:        +0.000000
XC:             -38.757051
Entropy (-ST):   -0.325792
Local:           +6.859050
--------------------------
Free energy:   -154.163259
Extrapolated:  -154.000363

Fermi level: -4.34691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.05760    0.22204
  0   208     -4.66289    0.21318
  0   209     -4.65200    0.21218
  0   210     -4.59447    0.20498

  1   207     -4.68793    0.43023
  1   208     -4.45492    0.33179
  1   209     -4.39885    0.27867
  1   210     -4.06777    0.02569



Forces in eV/Ang:
  0 Cu   -0.01047    0.00817    0.04766
  1 Cu   -0.04063    0.01052   -0.16415
  2 Cu    0.01883    0.01218    0.00659
  3 Cu   -0.04340    0.02441   -0.02266
  4 Cu   -0.04206    0.06142   -0.00825
  5 Cu    0.04240   -0.10076   -0.11809
  6 Cu   -0.00093   -0.00022   -0.00279
  7 Cu    0.01452    0.00318    0.03568
  8 Cu    0.06763   -0.06143   -0.00233
  9 Cu   -0.08374    0.09803   -0.13840
 10 Cu    0.01942    0.00493    0.02364
 11 Cu   -0.01699   -0.06176   -0.03332
 12 Cu    0.08290   -0.03234   -0.01167
 13 Cu    0.00767    0.09858   -0.00176
 14 Cu    0.00138   -0.02942    0.03004
 15 Cu   -0.03065    0.05761    0.07207
 16 Cu    0.03456    0.07042    0.06861
 17 Cu    0.04734   -0.00762   -0.00825
 18 Cu    0.00127   -0.00888   -0.02037
 19 Cu   -0.09795    0.10646   -0.01529
 20 Cu   -0.02919    0.01213    0.04201
 21 Cu    0.11598    0.08382   -0.06803
 22 Cu   -0.01084    0.01122    0.01987
 23 Cu    0.03144   -0.10989   -0.11547
 24 Cu   -0.07199    0.00871    0.00054
 25 Cu    0.06620    0.00022    0.01062
 26 Cu   -0.02079   -0.00924    0.01600
 27 Cu    0.10881    0.01891   -0.10666
 28 Cu    0.00763    0.00221    0.11093
 29 Cu   -0.01037    0.00029    0.01717
 30 Cu    0.00208   -0.00747   -0.02291
 31 Cu    0.24061    0.08438   -0.25135
 32 Cu   -0.03816   -0.07043    0.08569
 33 Cu    0.00887    0.11794   -0.12782
 34 Cu   -0.00937    0.00760   -0.02386
 35 Cu   -0.01037    0.20336   -0.30558
 36 N    -0.41518    0.21692    0.12714
 37 O    -0.17704    0.01192   -0.03817
 38 C     0.36779   -0.46800    0.31934
 39 N     0.23295   -0.24809    0.07205
 40 H     0.00659   -0.05493    0.25267
 41 H    -0.12004   -0.06034    0.10578

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.596022    3.157595   17.578706    ( 0.0000,  0.0000,  0.0000)
  37 O      3.291947    2.034130   20.362023    ( 0.0000,  0.0000,  0.0000)
  38 C      3.130813    1.138296   19.612884    ( 0.0000,  0.0000,  0.0000)
  39 N      2.994201    0.271533   18.755376    ( 0.0000,  0.0000,  0.0000)
  40 H      3.141865   -0.718722   18.887067    ( 0.0000,  0.0000,  0.0000)
  41 H      2.646362    3.388257   18.571434    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:32:43  -2.17   +inf  -154.008322    4      1      
iter:   2  05:34:49  -3.10  -3.14  -154.006143    2      1      
iter:   3  05:36:54  -3.71  -3.28  -154.004790    3      1      
iter:   4  05:39:00  -4.02  -3.33  -154.003271    3      1      
iter:   5  05:41:07  -4.49  -3.49  -154.003259    3      1      
iter:   6  05:43:13  -4.63  -3.48  -154.002654    3      1      
iter:   7  05:45:20  -4.22  -3.57  -154.002732    3      1      
iter:   8  05:47:27  -5.15  -3.66  -154.002114    3      1      
iter:   9  05:49:33  -4.95  -3.81  -154.001650    3      1      
iter:  10  05:51:40  -5.37  -4.05  -154.001808    3      1      
iter:  11  05:53:47  -5.59  -4.04  -154.001785    2      1      
iter:  12  05:55:54  -5.42  -4.14  -154.001972    2      1      
iter:  13  05:58:00  -5.93  -4.25  -154.002015    2      1      
iter:  14  06:00:07  -6.52  -4.32  -154.001920    2      1      
iter:  15  06:02:13  -5.65  -4.38  -154.001734    2      1      
iter:  16  06:04:18  -6.36  -4.52  -154.001728    2      1      
iter:  17  06:06:23  -6.61  -4.55  -154.001712    2      1      
iter:  18  06:08:30  -6.58  -4.59  -154.001682    2      1      
iter:  19  06:10:36  -6.74  -4.72  -154.001667    2      1      
iter:  20  06:12:41  -7.30  -4.79  -154.001666    2      1      
iter:  21  06:14:47  -7.62  -4.83  -154.001668    2      1      

Converged after 21 iterations.

Dipole moment: (-4.726074, -17.481674, 0.253548) |e|*Ang

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

Kinetic:       -448.118795
Potential:     +326.072611
External:        +0.000000
XC:             -38.641489
Entropy (-ST):   -0.326272
Local:           +6.849141
--------------------------
Free energy:   -154.164804
Extrapolated:  -154.001668

Fermi level: -4.35670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06622    0.22204
  0   208     -4.67137    0.21306
  0   209     -4.66027    0.21204
  0   210     -4.60367    0.20489

  1   207     -4.69740    0.43019
  1   208     -4.46495    0.33199
  1   209     -4.40851    0.27854
  1   210     -4.07858    0.02593



Forces in eV/Ang:
  0 Cu   -0.01034    0.00790    0.04524
  1 Cu   -0.04042    0.01034   -0.16479
  2 Cu    0.02067    0.01358    0.00943
  3 Cu   -0.03946    0.02369   -0.01589
  4 Cu   -0.04217    0.06145   -0.01037
  5 Cu    0.04226   -0.10051   -0.11962
  6 Cu   -0.00019    0.00010   -0.00239
  7 Cu    0.01627    0.00440    0.03930
  8 Cu    0.06759   -0.06128   -0.00464
  9 Cu   -0.08357    0.09810   -0.13778
 10 Cu    0.01977    0.00480    0.02295
 11 Cu   -0.01913   -0.06038   -0.02634
 12 Cu    0.08281   -0.03250   -0.01394
 13 Cu    0.00731    0.09851   -0.00147
 14 Cu   -0.00058   -0.02880    0.03294
 15 Cu   -0.03140    0.05678    0.07154
 16 Cu    0.03456    0.07021    0.06672
 17 Cu    0.04705   -0.00770   -0.00902
 18 Cu    0.00037   -0.01013   -0.01758
 19 Cu   -0.07451    0.12219    0.02892
 20 Cu   -0.02948    0.01227    0.04001
 21 Cu    0.11580    0.08354   -0.06868
 22 Cu   -0.01042    0.01089    0.02023
 23 Cu    0.02970   -0.10933   -0.11062
 24 Cu   -0.07187    0.00887   -0.00121
 25 Cu    0.06631    0.00034    0.01046
 26 Cu   -0.01955   -0.01042    0.01604
 27 Cu    0.10849    0.01784   -0.10266
 28 Cu    0.00780    0.00229    0.10872
 29 Cu   -0.01008    0.00024    0.01791
 30 Cu    0.00097   -0.00764   -0.01891
 31 Cu    0.18693    0.11738   -0.21717
 32 Cu   -0.03773   -0.07025    0.08330
 33 Cu    0.00883    0.11806   -0.12756
 34 Cu   -0.00972    0.00826   -0.02292
 35 Cu   -0.01132    0.13223   -0.25334
 36 N    -0.25917    0.27834   -0.01463
 37 O    -0.15158   -0.09275    0.00879
 38 C     0.35250   -0.44704    0.38810
 39 N     0.24270   -0.24472    0.08570
 40 H     0.03030   -0.08606    0.26641
 41 H    -0.18383   -0.07569    0.01584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.593028    3.157566   17.586113    ( 0.0000,  0.0000,  0.0000)
  37 O      3.256314    2.035923   20.380107    ( 0.0000,  0.0000,  0.0000)
  38 C      3.115960    1.139824   19.624334    ( 0.0000,  0.0000,  0.0000)
  39 N      2.999887    0.277183   18.760626    ( 0.0000,  0.0000,  0.0000)
  40 H      3.121069   -0.716264   18.893016    ( 0.0000,  0.0000,  0.0000)
  41 H      2.671666    3.397097   18.578994    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:25:55  -2.19   +inf  -154.010142    3      1      
iter:   2  06:28:00  -3.13  -3.10  -154.007204    3      1      
iter:   3  06:30:06  -3.74  -3.27  -154.005314    3      1      
iter:   4  06:32:13  -4.01  -3.34  -154.003611    3      1      
iter:   5  06:34:20  -4.52  -3.44  -154.003598    2      1      
iter:   6  06:36:27  -4.64  -3.44  -154.002955    3      1      
iter:   7  06:38:33  -4.28  -3.54  -154.002788    3      1      
iter:   8  06:40:40  -5.06  -3.68  -154.002152    3      1      
iter:   9  06:42:47  -4.81  -3.82  -154.001631    3      1      
iter:  10  06:44:53  -5.43  -4.07  -154.001701    2      1      
iter:  11  06:47:00  -6.16  -4.07  -154.001663    2      1      
iter:  12  06:49:07  -5.90  -4.12  -154.001717    2      1      
iter:  13  06:51:14  -6.12  -4.21  -154.001791    2      1      
iter:  14  06:53:21  -6.70  -4.25  -154.001775    2      1      
iter:  15  06:55:27  -5.95  -4.34  -154.001727    3      1      
iter:  16  06:57:33  -6.59  -4.42  -154.001738    2      1      
iter:  17  06:59:38  -7.04  -4.43  -154.001728    2      1      
iter:  18  07:01:43  -6.57  -4.47  -154.001672    2      1      
iter:  19  07:03:49  -7.14  -4.65  -154.001674    2      1      
iter:  20  07:05:53  -7.34  -4.80  -154.001673    2      1      
iter:  21  07:07:56  -7.48  -4.97  -154.001665    2      1      

Converged after 21 iterations.

Dipole moment: (-4.797970, -17.359418, 0.245796) |e|*Ang

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

Kinetic:       -448.651418
Potential:     +326.499453
External:        +0.000000
XC:             -38.519415
Entropy (-ST):   -0.326457
Local:           +6.832943
--------------------------
Free energy:   -154.164893
Extrapolated:  -154.001665

Fermi level: -4.36524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07379    0.22204
  0   208     -4.67909    0.21299
  0   209     -4.66798    0.21195
  0   210     -4.61226    0.20489

  1   207     -4.70572    0.43016
  1   208     -4.47423    0.33260
  1   209     -4.41677    0.27824
  1   210     -4.08740    0.02600



Forces in eV/Ang:
  0 Cu   -0.01018    0.00727    0.04662
  1 Cu   -0.04017    0.01052   -0.16487
  2 Cu    0.02265    0.01497    0.01056
  3 Cu   -0.03713    0.02285   -0.01521
  4 Cu   -0.04261    0.06163   -0.00873
  5 Cu    0.04257   -0.10038   -0.12059
  6 Cu    0.00013   -0.00019   -0.00333
  7 Cu    0.01645    0.00494    0.03841
  8 Cu    0.06726   -0.06127   -0.00321
  9 Cu   -0.08359    0.09808   -0.13686
 10 Cu    0.01918    0.00453    0.02097
 11 Cu   -0.02363   -0.06135   -0.02520
 12 Cu    0.08281   -0.03250   -0.01254
 13 Cu    0.00699    0.09905   -0.00064
 14 Cu   -0.00199   -0.02596    0.03567
 15 Cu   -0.03065    0.05869    0.06559
 16 Cu    0.03499    0.07020    0.06816
 17 Cu    0.04710   -0.00746   -0.00909
 18 Cu    0.00154   -0.01181   -0.01505
 19 Cu   -0.05635    0.13297    0.05658
 20 Cu   -0.02960    0.01245    0.04164
 21 Cu    0.11626    0.08293   -0.06857
 22 Cu   -0.00919    0.01092    0.01943
 23 Cu    0.02981   -0.10854   -0.11004
 24 Cu   -0.07184    0.00901    0.00097
 25 Cu    0.06634    0.00029    0.01073
 26 Cu   -0.01906   -0.01113    0.01458
 27 Cu    0.10758    0.01766   -0.10215
 28 Cu    0.00787    0.00256    0.11005
 29 Cu   -0.01061    0.00017    0.01938
 30 Cu   -0.00161   -0.00852   -0.01439
 31 Cu    0.14934    0.13855   -0.20049
 32 Cu   -0.03715   -0.07026    0.08460
 33 Cu    0.00831    0.11756   -0.12642
 34 Cu   -0.01003    0.00789   -0.02372
 35 Cu   -0.01146    0.08731   -0.22805
 36 N    -0.16744    0.35294    0.05854
 37 O    -0.25546   -0.12198   -0.15794
 38 C     0.32295   -0.31641    0.50204
 39 N     0.19912   -0.29037    0.07746
 40 H     0.02224   -0.10196    0.26726
 41 H    -0.19987   -0.09891   -0.12659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.589037    3.158591   17.596672    ( 0.0000,  0.0000,  0.0000)
  37 O      3.218712    2.037653   20.393639    ( 0.0000,  0.0000,  0.0000)
  38 C      3.104105    1.140560   19.635300    ( 0.0000,  0.0000,  0.0000)
  39 N      3.009347    0.280633   18.765290    ( 0.0000,  0.0000,  0.0000)
  40 H      3.101822   -0.715895   18.898893    ( 0.0000,  0.0000,  0.0000)
  41 H      2.692086    3.403838   18.587374    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:13:12  -2.20   +inf  -154.012828    4      1      
iter:   2  07:15:17  -3.13  -3.18  -154.011394    3      1      
iter:   3  07:17:23  -3.74  -3.32  -154.010376    3      1      
iter:   4  07:19:30  -4.07  -3.37  -154.009311    3      1      
iter:   5  07:21:37  -4.54  -3.52  -154.009339    3      1      
iter:   6  07:23:43  -4.61  -3.51  -154.008679    3      1      
iter:   7  07:25:50  -4.28  -3.61  -154.008806    3      1      
iter:   8  07:27:57  -5.24  -3.70  -154.008307    3      1      
iter:   9  07:30:03  -5.16  -3.84  -154.007926    3      1      
iter:  10  07:32:10  -5.39  -4.07  -154.008102    3      1      
iter:  11  07:34:17  -5.34  -4.05  -154.008105    3      1      
iter:  12  07:36:23  -5.36  -4.18  -154.008268    3      1      
iter:  13  07:38:30  -6.15  -4.31  -154.008239    2      1      
iter:  14  07:40:36  -6.12  -4.38  -154.008070    2      1      
iter:  15  07:42:43  -6.08  -4.42  -154.007986    2      1      
iter:  16  07:44:50  -5.81  -4.49  -154.007953    3      1      
iter:  17  07:46:53  -6.37  -4.55  -154.007936    2      1      
iter:  18  07:48:56  -6.71  -4.66  -154.007920    2      1      
iter:  19  07:51:00  -7.30  -4.84  -154.007920    2      1      
iter:  20  07:53:03  -6.51  -4.89  -154.007947    2      1      
iter:  21  07:55:06  -6.92  -5.04  -154.007954    2      1      
iter:  22  07:57:10  -7.66  -5.08  -154.007954    2      1      

Converged after 22 iterations.

Dipole moment: (-4.839418, -17.288106, 0.242586) |e|*Ang

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

Kinetic:       -449.181059
Potential:     +326.931498
External:        +0.000000
XC:             -38.415864
Entropy (-ST):   -0.326806
Local:           +6.820874
--------------------------
Free energy:   -154.171357
Extrapolated:  -154.007954

Fermi level: -4.36931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07692    0.22203
  0   208     -4.68217    0.21290
  0   209     -4.67075    0.21183
  0   210     -4.61606    0.20485

  1   207     -4.70957    0.43013
  1   208     -4.47883    0.33305
  1   209     -4.42080    0.27820
  1   210     -4.09226    0.02619



Forces in eV/Ang:
  0 Cu   -0.00990    0.00684    0.04654
  1 Cu   -0.03984    0.01061   -0.16504
  2 Cu    0.02470    0.01634    0.01143
  3 Cu   -0.03373    0.02209   -0.01279
  4 Cu   -0.04286    0.06174   -0.00840
  5 Cu    0.04278   -0.10020   -0.12162
  6 Cu    0.00028   -0.00031   -0.00413
  7 Cu    0.01684    0.00625    0.03967
  8 Cu    0.06716   -0.06113   -0.00317
  9 Cu   -0.08356    0.09807   -0.13619
 10 Cu    0.01879    0.00422    0.01950
 11 Cu   -0.02630   -0.06109   -0.02237
 12 Cu    0.08274   -0.03263   -0.01256
 13 Cu    0.00657    0.09936   -0.00019
 14 Cu   -0.00343   -0.02338    0.03869
 15 Cu   -0.02881    0.06064    0.06470
 16 Cu    0.03512    0.06998    0.06836
 17 Cu    0.04702   -0.00747   -0.00944
 18 Cu    0.00251   -0.01361   -0.01267
 19 Cu   -0.02902    0.14902    0.09455
 20 Cu   -0.02988    0.01266    0.04188
 21 Cu    0.11637    0.08243   -0.06904
 22 Cu   -0.00849    0.01086    0.01862
 23 Cu    0.02983   -0.10758   -0.10685
 24 Cu   -0.07188    0.00917    0.00156
 25 Cu    0.06640    0.00032    0.01061
 26 Cu   -0.01894   -0.01135    0.01316
 27 Cu    0.10460    0.01736   -0.09822
 28 Cu    0.00806    0.00261    0.11008
 29 Cu   -0.01086    0.00018    0.02046
 30 Cu   -0.00367   -0.00926   -0.01053
 31 Cu    0.09634    0.16655   -0.16575
 32 Cu   -0.03668   -0.07009    0.08445
 33 Cu    0.00812    0.11727   -0.12580
 34 Cu   -0.00994    0.00723   -0.02419
 35 Cu   -0.01277    0.03253   -0.18773
 36 N    -0.06982    0.37316   -0.02968
 37 O    -0.24694   -0.02581   -0.10103
 38 C     0.24247   -0.38489    0.42196
 39 N     0.18913   -0.33256    0.08310
 40 H     0.00548   -0.09940    0.27063
 41 H    -0.18883   -0.10061   -0.17286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.585796    3.159860   17.604540    ( 0.0000,  0.0000,  0.0000)
  37 O      3.181625    2.040035   20.408434    ( 0.0000,  0.0000,  0.0000)
  38 C      3.090926    1.140596   19.646637    ( 0.0000,  0.0000,  0.0000)
  39 N      3.015914    0.284217   18.770379    ( 0.0000,  0.0000,  0.0000)
  40 H      3.081787   -0.713983   18.905221    ( 0.0000,  0.0000,  0.0000)
  41 H      2.714317    3.411187   18.593858    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:02:25  -2.20   +inf  -154.021281    2      1      
iter:   2  08:04:31  -3.14  -3.08  -154.016666    3      1      
iter:   3  08:06:36  -3.74  -3.26  -154.014385    3      1      
iter:   4  08:08:42  -4.03  -3.34  -154.013132    3      1      
iter:   5  08:10:48  -4.66  -3.46  -154.013183    2      1      
iter:   6  08:12:55  -5.12  -3.45  -154.012930    3      1      
iter:   7  08:15:02  -4.11  -3.50  -154.012442    3      1      
iter:   8  08:17:09  -5.14  -3.76  -154.011986    2      1      
iter:   9  08:19:15  -5.14  -3.81  -154.011340    3      1      
iter:  10  08:21:22  -5.07  -3.96  -154.011347    3      1      
iter:  11  08:23:29  -5.96  -3.94  -154.011290    2      1      
iter:  12  08:25:35  -6.53  -4.00  -154.011272    2      1      
iter:  13  08:27:42  -5.91  -4.04  -154.011273    2      1      
iter:  14  08:29:48  -5.76  -4.05  -154.011365    2      1      
iter:  15  08:31:55  -5.86  -4.14  -154.011458    2      1      
iter:  16  08:34:01  -6.02  -4.27  -154.011532    2      1      
iter:  17  08:36:06  -6.05  -4.36  -154.011504    2      1      
iter:  18  08:38:09  -6.04  -4.36  -154.011380    2      1      
iter:  19  08:40:13  -6.41  -4.33  -154.011336    2      1      
iter:  20  08:42:16  -6.18  -4.36  -154.011260    2      1      
iter:  21  08:44:20  -6.54  -4.50  -154.011244    2      1      
iter:  22  08:46:23  -6.64  -4.59  -154.011232    2      1      
iter:  23  08:48:26  -7.45  -4.83  -154.011239    2      1      

Converged after 23 iterations.

Dipole moment: (-4.883030, -17.211906, 0.237133) |e|*Ang

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

Kinetic:       -449.779450
Potential:     +327.384823
External:        +0.000000
XC:             -38.273894
Entropy (-ST):   -0.327049
Local:           +6.820807
--------------------------
Free energy:   -154.174763
Extrapolated:  -154.011239

Fermi level: -4.37643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08326    0.22203
  0   208     -4.68805    0.21279
  0   209     -4.67677    0.21172
  0   210     -4.62282    0.20479

  1   207     -4.71640    0.43009
  1   208     -4.48669    0.33366
  1   209     -4.42800    0.27828
  1   210     -4.09973    0.02628



Forces in eV/Ang:
  0 Cu   -0.00990    0.00662    0.04486
  1 Cu   -0.04011    0.01027   -0.16557
  2 Cu    0.02556    0.01720    0.01350
  3 Cu   -0.03087    0.02211   -0.01172
  4 Cu   -0.04301    0.06160   -0.00992
  5 Cu    0.04244   -0.10013   -0.12295
  6 Cu    0.00087   -0.00002   -0.00345
  7 Cu    0.01814    0.00688    0.03938
  8 Cu    0.06694   -0.06104   -0.00476
  9 Cu   -0.08338    0.09805   -0.13593
 10 Cu    0.01876    0.00380    0.01880
 11 Cu   -0.02787   -0.06045   -0.02022
 12 Cu    0.08272   -0.03270   -0.01428
 13 Cu    0.00676    0.09908   -0.00014
 14 Cu   -0.00526   -0.02259    0.04138
 15 Cu   -0.02803    0.06007    0.06109
 16 Cu    0.03518    0.06981    0.06711
 17 Cu    0.04668   -0.00726   -0.00993
 18 Cu    0.00144   -0.01451   -0.01000
 19 Cu   -0.00928    0.15919    0.12130
 20 Cu   -0.03004    0.01283    0.04052
 21 Cu    0.11633    0.08245   -0.06975
 22 Cu   -0.00783    0.01044    0.01896
 23 Cu    0.02773   -0.10598   -0.10504
 24 Cu   -0.07174    0.00938    0.00030
 25 Cu    0.06646    0.00036    0.01061
 26 Cu   -0.01692   -0.01295    0.01289
 27 Cu    0.10344    0.01704   -0.09618
 28 Cu    0.00822    0.00273    0.10838
 29 Cu   -0.01030   -0.00006    0.02087
 30 Cu   -0.00442   -0.00901   -0.00705
 31 Cu    0.05786    0.18700   -0.14712
 32 Cu   -0.03622   -0.06999    0.08272
 33 Cu    0.00795    0.11767   -0.12577
 34 Cu   -0.01023    0.00849   -0.02388
 35 Cu   -0.01306   -0.00334   -0.16550
 36 N     0.04172    0.39859    0.00211
 37 O    -0.20243   -0.07276   -0.30638
 38 C     0.20595   -0.29000    0.47852
 39 N     0.19709   -0.32518    0.12294
 40 H     0.00263   -0.13639    0.27061
 41 H    -0.20244   -0.13921   -0.27009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.581831    3.161986   17.615572    ( 0.0000,  0.0000,  0.0000)
  37 O      3.142629    2.042625   20.416953    ( 0.0000,  0.0000,  0.0000)
  38 C      3.080789    1.139030   19.656417    ( 0.0000,  0.0000,  0.0000)
  39 N      3.027514    0.285147   18.774652    ( 0.0000,  0.0000,  0.0000)
  40 H      3.063184   -0.714620   18.911474    ( 0.0000,  0.0000,  0.0000)
  41 H      2.730362    3.415577   18.601749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:53:42  -2.20   +inf  -154.016803    3      1      
iter:   2  08:55:47  -3.12  -3.22  -154.016358    2      1      
iter:   3  08:57:53  -3.72  -3.34  -154.015586    1      1      
iter:   4  09:00:00  -4.07  -3.40  -154.014843    2      1      
iter:   5  09:02:06  -4.61  -3.53  -154.014890    2      1      
iter:   6  09:04:13  -4.94  -3.53  -154.014594    3      1      
iter:   7  09:06:19  -4.16  -3.58  -154.014655    3      1      
iter:   8  09:08:26  -5.24  -3.73  -154.014180    3      1      
iter:   9  09:10:32  -5.45  -3.83  -154.013793    3      1      
iter:  10  09:12:39  -5.38  -3.99  -154.013869    2      1      
iter:  11  09:14:45  -5.85  -4.02  -154.013811    3      1      
iter:  12  09:16:51  -5.82  -4.05  -154.013732    2      1      
iter:  13  09:18:56  -5.82  -4.27  -154.013795    2      1      
iter:  14  09:21:01  -5.86  -4.28  -154.013889    2      1      
iter:  15  09:23:07  -6.34  -4.29  -154.013848    3      1      
iter:  16  09:25:12  -6.44  -4.41  -154.013760    2      1      
iter:  17  09:27:18  -6.58  -4.51  -154.013723    2      1      
iter:  18  09:29:24  -7.06  -4.57  -154.013713    2      1      
iter:  19  09:31:30  -6.57  -4.61  -154.013683    2      1      
iter:  20  09:33:35  -7.00  -4.73  -154.013676    2      1      
iter:  21  09:35:39  -7.60  -4.79  -154.013687    2      1      

Converged after 21 iterations.

Dipole moment: (-4.892280, -17.197349, 0.234109) |e|*Ang

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

Kinetic:       -450.332485
Potential:     +327.802744
External:        +0.000000
XC:             -38.156755
Entropy (-ST):   -0.327435
Local:           +6.836527
--------------------------
Free energy:   -154.177405
Extrapolated:  -154.013687

Fermi level: -4.37924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08550    0.22203
  0   208     -4.68975    0.21269
  0   209     -4.67827    0.21159
  0   210     -4.62534    0.20475

  1   207     -4.71902    0.43006
  1   208     -4.49006    0.33413
  1   209     -4.43093    0.27841
  1   210     -4.10353    0.02653



Forces in eV/Ang:
  0 Cu   -0.00955    0.00623    0.04815
  1 Cu   -0.03966    0.01047   -0.16373
  2 Cu    0.02698    0.01829    0.01397
  3 Cu   -0.02795    0.02146   -0.01066
  4 Cu   -0.04326    0.06173   -0.00614
  5 Cu    0.04283   -0.09991   -0.12211
  6 Cu    0.00131    0.00017   -0.00449
  7 Cu    0.01891    0.00804    0.03842
  8 Cu    0.06685   -0.06092   -0.00137
  9 Cu   -0.08339    0.09807   -0.13362
 10 Cu    0.01865    0.00343    0.01651
 11 Cu   -0.02986   -0.05965   -0.01925
 12 Cu    0.08264   -0.03279   -0.01097
 13 Cu    0.00623    0.09948    0.00221
 14 Cu   -0.00643   -0.02082    0.04270
 15 Cu   -0.02761    0.06100    0.05792
 16 Cu    0.03533    0.06961    0.07042
 17 Cu    0.04665   -0.00725   -0.00878
 18 Cu    0.00159   -0.01553   -0.00876
 19 Cu    0.02162    0.17664    0.15966
 20 Cu   -0.03027    0.01302    0.04402
 21 Cu    0.11652    0.08183   -0.06852
 22 Cu   -0.00713    0.01016    0.01768
 23 Cu    0.02746   -0.10560   -0.10421
 24 Cu   -0.07186    0.00953    0.00433
 25 Cu    0.06650    0.00031    0.01225
 26 Cu   -0.01674   -0.01344    0.01145
 27 Cu    0.10223    0.01631   -0.09582
 28 Cu    0.00838    0.00276    0.11174
 29 Cu   -0.01077    0.00004    0.02370
 30 Cu   -0.00572   -0.00929   -0.00510
 31 Cu    0.00601    0.21515   -0.11255
 32 Cu   -0.03583   -0.06988    0.08572
 33 Cu    0.00771    0.11717   -0.12349
 34 Cu   -0.01040    0.00804   -0.02385
 35 Cu   -0.01420   -0.05188   -0.12609
 36 N     0.09446    0.42376   -0.13129
 37 O    -0.02416   -0.18715   -0.27097
 38 C     0.09699   -0.27063    0.43691
 39 N     0.17858   -0.34987    0.20746
 40 H     0.01088   -0.14192    0.27311
 41 H    -0.22317   -0.15417   -0.27473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577875    3.164272   17.622225    ( 0.0000,  0.0000,  0.0000)
  37 O      3.103979    2.043324   20.427234    ( 0.0000,  0.0000,  0.0000)
  38 C      3.067019    1.137556   19.667757    ( 0.0000,  0.0000,  0.0000)
  39 N      3.033084    0.287982   18.780727    ( 0.0000,  0.0000,  0.0000)
  40 H      3.042097   -0.711821   18.918681    ( 0.0000,  0.0000,  0.0000)
  41 H      2.750560    3.421282   18.606572    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:40:54  -2.21   +inf  -154.009951    4      1      
iter:   2  09:42:59  -3.14  -3.27  -154.010677    3      1      
iter:   3  09:45:05  -3.77  -3.35  -154.009888    3      1      
iter:   4  09:47:11  -4.05  -3.41  -154.008626    3      1      
iter:   5  09:49:18  -4.45  -3.54  -154.008661    3      1      
iter:   6  09:51:24  -4.47  -3.52  -154.007541    3      1      
iter:   7  09:53:31  -4.35  -3.73  -154.007487    3      1      
iter:   8  09:55:37  -5.26  -3.91  -154.007343    3      1      
iter:   9  09:57:44  -5.55  -3.94  -154.007154    3      1      
iter:  10  09:59:50  -5.64  -3.99  -154.007171    3      1      
iter:  11  10:01:57  -5.09  -4.03  -154.007383    2      1      
iter:  12  10:04:03  -5.36  -4.17  -154.007355    3      1      
iter:  13  10:06:10  -6.18  -4.36  -154.007223    2      1      
iter:  14  10:08:16  -6.64  -4.35  -154.007193    2      1      
iter:  15  10:10:22  -5.87  -4.34  -154.007068    3      1      
iter:  16  10:12:28  -5.93  -4.48  -154.007043    2      1      
iter:  17  10:14:34  -6.88  -4.61  -154.007055    2      1      
iter:  18  10:16:40  -6.77  -4.76  -154.007078    2      1      
iter:  19  10:18:45  -7.32  -4.80  -154.007079    2      1      
iter:  20  10:20:50  -7.83  -4.92  -154.007075    2      1      

Converged after 20 iterations.

Dipole moment: (-4.926136, -17.137687, 0.231661) |e|*Ang

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

Kinetic:       -450.554347
Potential:     +327.933278
External:        +0.000000
XC:             -38.088175
Entropy (-ST):   -0.327553
Local:           +6.865945
--------------------------
Free energy:   -154.170852
Extrapolated:  -154.007075

Fermi level: -4.38311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08874    0.22203
  0   208     -4.69300    0.21263
  0   209     -4.68170    0.21154
  0   210     -4.62953    0.20480

  1   207     -4.72276    0.43004
  1   208     -4.49507    0.33508
  1   209     -4.43482    0.27843
  1   210     -4.10767    0.02659



Forces in eV/Ang:
  0 Cu   -0.00943    0.00590    0.04473
  1 Cu   -0.03975    0.01035   -0.16584
  2 Cu    0.02837    0.01920    0.01631
  3 Cu   -0.02454    0.02106   -0.00519
  4 Cu   -0.04355    0.06176   -0.00922
  5 Cu    0.04283   -0.09981   -0.12493
  6 Cu    0.00138    0.00020   -0.00314
  7 Cu    0.01879    0.00850    0.04069
  8 Cu    0.06667   -0.06093   -0.00469
  9 Cu   -0.08331    0.09797   -0.13513
 10 Cu    0.01822    0.00303    0.01657
 11 Cu   -0.03249   -0.05941   -0.01364
 12 Cu    0.08265   -0.03274   -0.01442
 13 Cu    0.00621    0.09957    0.00071
 14 Cu   -0.00761   -0.01857    0.04809
 15 Cu   -0.02741    0.06314    0.05705
 16 Cu    0.03549    0.06949    0.06719
 17 Cu    0.04652   -0.00700   -0.01058
 18 Cu    0.00250   -0.01702   -0.00379
 19 Cu    0.03695    0.18093    0.18087
 20 Cu   -0.03039    0.01310    0.04092
 21 Cu    0.11667    0.08154   -0.07077
 22 Cu   -0.00644    0.01018    0.01895
 23 Cu    0.02741   -0.10489   -0.10175
 24 Cu   -0.07187    0.00975    0.00153
 25 Cu    0.06660    0.00027    0.01040
 26 Cu   -0.01651   -0.01385    0.01260
 27 Cu    0.09988    0.01722   -0.09368
 28 Cu    0.00856    0.00278    0.10831
 29 Cu   -0.01073   -0.00003    0.02261
 30 Cu   -0.00736   -0.00969    0.00047
 31 Cu   -0.03126    0.23251   -0.09413
 32 Cu   -0.03545   -0.06980    0.08222
 33 Cu    0.00749    0.11714   -0.12510
 34 Cu   -0.01033    0.00781   -0.02262
 35 Cu   -0.01387   -0.07647   -0.10775
 36 N     0.23473    0.41610   -0.13686
 37 O     0.12221   -0.32646   -0.25471
 38 C     0.03034   -0.22390    0.42254
 39 N     0.15661   -0.36825    0.24900
 40 H     0.04212   -0.16782    0.26251
 41 H    -0.29218   -0.19949   -0.36808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.573332    3.167636   17.629349    ( 0.0000,  0.0000,  0.0000)
  37 O      3.064367    2.041165   20.432358    ( 0.0000,  0.0000,  0.0000)
  38 C      3.054613    1.133197   19.677071    ( 0.0000,  0.0000,  0.0000)
  39 N      3.039598    0.287545   18.786338    ( 0.0000,  0.0000,  0.0000)
  40 H      3.021955   -0.709392   18.926279    ( 0.0000,  0.0000,  0.0000)
  41 H      2.763203    3.423182   18.610054    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:26:06  -2.23   +inf  -154.006203    4      1      
iter:   2  10:28:11  -3.15  -3.30  -154.007597    3      1      
iter:   3  10:30:18  -3.76  -3.33  -154.009115    3      1      
iter:   4  10:32:24  -3.85  -3.28  -154.004579    4      1      
iter:   5  10:34:31  -4.22  -3.54  -154.004393    3      1      
iter:   6  10:36:37  -4.81  -3.53  -154.003579    3      1      
iter:   7  10:38:44  -4.32  -3.63  -154.003279    3      1      
iter:   8  10:40:50  -4.69  -3.80  -154.002934    3      1      
iter:   9  10:42:57  -5.03  -3.93  -154.002838    3      1      
iter:  10  10:45:03  -5.32  -4.09  -154.003009    2      1      
iter:  11  10:47:10  -5.94  -4.13  -154.002825    3      1      
iter:  12  10:49:16  -5.66  -4.23  -154.002790    3      1      
iter:  13  10:51:23  -5.74  -4.07  -154.002758    3      1      
iter:  14  10:53:29  -6.63  -4.38  -154.002737    3      1      
iter:  15  10:55:35  -6.28  -4.41  -154.002716    2      1      
iter:  16  10:57:41  -6.46  -4.52  -154.002726    3      1      
iter:  17  10:59:46  -6.24  -4.56  -154.002751    3      1      
iter:  18  11:01:50  -7.10  -4.76  -154.002752    2      1      
iter:  19  11:03:53  -6.49  -4.80  -154.002744    2      1      
iter:  20  11:05:56  -7.16  -5.00  -154.002748    2      1      
iter:  21  11:07:59  -7.47  -5.04  -154.002756    2      1      

Converged after 21 iterations.

Dipole moment: (-4.918846, -17.150286, 0.233149) |e|*Ang

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

Kinetic:       -450.333881
Potential:     +327.749188
External:        +0.000000
XC:             -38.129076
Entropy (-ST):   -0.327750
Local:           +6.874889
--------------------------
Free energy:   -154.166632
Extrapolated:  -154.002756

Fermi level: -4.38143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08707    0.22203
  0   208     -4.69021    0.21253
  0   209     -4.67914    0.21145
  0   210     -4.62768    0.20477

  1   207     -4.72099    0.43003
  1   208     -4.49407    0.33564
  1   209     -4.43345    0.27875
  1   210     -4.10661    0.02675



Forces in eV/Ang:
  0 Cu   -0.00933    0.00568    0.04634
  1 Cu   -0.03986    0.01031   -0.16488
  2 Cu    0.02918    0.01965    0.01667
  3 Cu   -0.02195    0.02073   -0.00948
  4 Cu   -0.04376    0.06162   -0.00741
  5 Cu    0.04292   -0.09979   -0.12466
  6 Cu    0.00159    0.00046   -0.00331
  7 Cu    0.01827    0.00904    0.03644
  8 Cu    0.06642   -0.06091   -0.00311
  9 Cu   -0.08319    0.09794   -0.13386
 10 Cu    0.01765    0.00252    0.01513
 11 Cu   -0.03452   -0.05954   -0.01706
 12 Cu    0.08266   -0.03270   -0.01295
 13 Cu    0.00628    0.09956    0.00185
 14 Cu   -0.00887   -0.01694    0.04973
 15 Cu   -0.02450    0.06466    0.05241
 16 Cu    0.03567    0.06930    0.06894
 17 Cu    0.04628   -0.00681   -0.00989
 18 Cu    0.00220   -0.01767   -0.00305
 19 Cu    0.05809    0.18910    0.20117
 20 Cu   -0.03051    0.01327    0.04270
 21 Cu    0.11679    0.08132   -0.07042
 22 Cu   -0.00590    0.00976    0.01818
 23 Cu    0.02727   -0.10294   -0.10198
 24 Cu   -0.07188    0.01001    0.00352
 25 Cu    0.06666    0.00025    0.01166
 26 Cu   -0.01534   -0.01460    0.01170
 27 Cu    0.09604    0.01776   -0.09307
 28 Cu    0.00866    0.00283    0.10970
 29 Cu   -0.01063   -0.00018    0.02414
 30 Cu   -0.00835   -0.00945    0.00275
 31 Cu   -0.07126    0.25000   -0.07303
 32 Cu   -0.03500   -0.06980    0.08354
 33 Cu    0.00728    0.11719   -0.12402
 34 Cu   -0.00998    0.00793   -0.02294
 35 Cu   -0.01378   -0.09689   -0.09314
 36 N     0.39427    0.30672   -0.26402
 37 O     0.10199   -0.33045   -0.18796
 38 C    -0.06613   -0.22369    0.36309
 39 N     0.12097   -0.34658    0.20442
 40 H     0.04394   -0.26393    0.25797
 41 H    -0.32217   -0.19244   -0.33816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.571284    3.170686   17.634854    ( 0.0000,  0.0000,  0.0000)
  37 O      3.024640    2.037939   20.435725    ( 0.0000,  0.0000,  0.0000)
  38 C      3.041847    1.127890   19.685597    ( 0.0000,  0.0000,  0.0000)
  39 N      3.046643    0.285379   18.790720    ( 0.0000,  0.0000,  0.0000)
  40 H      3.002658   -0.709246   18.934222    ( 0.0000,  0.0000,  0.0000)
  41 H      2.771651    3.423351   18.613160    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:13:14  -2.24   +inf  -154.004886    4      1      
iter:   2  11:15:19  -3.17  -3.34  -154.006341    3      1      
iter:   3  11:17:25  -3.80  -3.36  -154.006898    2      1      
iter:   4  11:19:31  -4.14  -3.35  -154.004576    3      1      
iter:   5  11:21:38  -4.25  -3.56  -154.003517    3      1      
iter:   6  11:23:44  -4.90  -3.54  -154.003490    2      1      
iter:   7  11:25:51  -5.21  -3.54  -154.003057    3      1      
iter:   8  11:27:58  -4.53  -3.72  -154.002835    3      1      
iter:   9  11:30:04  -5.00  -3.76  -154.002531    3      1      
iter:  10  11:32:10  -5.34  -3.92  -154.002447    2      1      
iter:  11  11:34:17  -5.68  -4.04  -154.002422    3      1      
iter:  12  11:36:23  -5.24  -4.11  -154.002637    3      1      
iter:  13  11:38:30  -5.62  -4.10  -154.002726    2      1      
iter:  14  11:40:37  -6.01  -4.09  -154.002497    3      1      
iter:  15  11:42:43  -6.22  -4.28  -154.002428    2      1      
iter:  16  11:44:46  -6.09  -4.33  -154.002367    2      1      
iter:  17  11:46:49  -6.29  -4.47  -154.002353    2      1      
iter:  18  11:48:52  -7.21  -4.65  -154.002366    2      1      
iter:  19  11:50:55  -7.17  -4.65  -154.002385    2      1      
iter:  20  11:52:59  -7.22  -4.63  -154.002397    2      1      
iter:  21  11:55:02  -7.11  -4.66  -154.002393    3      1      
iter:  22  11:57:05  -7.47  -4.87  -154.002392    2      1      

Converged after 22 iterations.

Dipole moment: (-4.888886, -17.204322, 0.236803) |e|*Ang

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

Kinetic:       -450.231712
Potential:     +327.670105
External:        +0.000000
XC:             -38.141057
Entropy (-ST):   -0.327936
Local:           +6.864241
--------------------------
Free energy:   -154.166360
Extrapolated:  -154.002392

Fermi level: -4.37807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08397    0.22203
  0   208     -4.68639    0.21249
  0   209     -4.67542    0.21141
  0   210     -4.62455    0.20481

  1   207     -4.71769    0.43004
  1   208     -4.49126    0.33608
  1   209     -4.43024    0.27891
  1   210     -4.10407    0.02696



Forces in eV/Ang:
  0 Cu   -0.00903    0.00550    0.04481
  1 Cu   -0.03966    0.01040   -0.16525
  2 Cu    0.03012    0.02030    0.01677
  3 Cu   -0.01930    0.02076   -0.00564
  4 Cu   -0.04388    0.06167   -0.00853
  5 Cu    0.04314   -0.09964   -0.12580
  6 Cu    0.00194    0.00048   -0.00373
  7 Cu    0.01836    0.00949    0.03950
  8 Cu    0.06637   -0.06082   -0.00449
  9 Cu   -0.08315    0.09794   -0.13414
 10 Cu    0.01756    0.00254    0.01402
 11 Cu   -0.03650   -0.05960   -0.01361
 12 Cu    0.08255   -0.03271   -0.01440
 13 Cu    0.00608    0.09973    0.00170
 14 Cu   -0.00928   -0.01491    0.05250
 15 Cu   -0.02429    0.06738    0.05388
 16 Cu    0.03575    0.06913    0.06773
 17 Cu    0.04623   -0.00675   -0.01062
 18 Cu    0.00285   -0.01858   -0.00139
 19 Cu    0.08097    0.19764    0.22310
 20 Cu   -0.03067    0.01332    0.04134
 21 Cu    0.11682    0.08100   -0.07153
 22 Cu   -0.00536    0.00981    0.01767
 23 Cu    0.02607   -0.10260   -0.09928
 24 Cu   -0.07199    0.01017    0.00235
 25 Cu    0.06665    0.00019    0.01090
 26 Cu   -0.01552   -0.01496    0.01088
 27 Cu    0.09477    0.01855   -0.08869
 28 Cu    0.00874    0.00281    0.10856
 29 Cu   -0.01088   -0.00016    0.02408
 30 Cu   -0.00991   -0.01028    0.00519
 31 Cu   -0.09958    0.26253   -0.05372
 32 Cu   -0.03475   -0.06980    0.08208
 33 Cu    0.00715    0.11692   -0.12463
 34 Cu   -0.01021    0.00746   -0.02295
 35 Cu   -0.01218   -0.11142   -0.07881
 36 N     0.46284    0.22265   -0.37877
 37 O     0.10465   -0.20948   -0.07373
 38 C    -0.11860   -0.28808    0.18951
 39 N     0.09216   -0.31450    0.18829
 40 H     0.03182   -0.30008    0.24462
 41 H    -0.33060   -0.17684   -0.29897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.570383    3.173674   17.638588    ( 0.0000,  0.0000,  0.0000)
  37 O      2.984779    2.035020   20.437336    ( 0.0000,  0.0000,  0.0000)
  38 C      3.029623    1.120948   19.692217    ( 0.0000,  0.0000,  0.0000)
  39 N      3.053933    0.281251   18.794136    ( 0.0000,  0.0000,  0.0000)
  40 H      2.984009   -0.710616   18.942536    ( 0.0000,  0.0000,  0.0000)
  41 H      2.775861    3.421731   18.615713    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:02:20  -2.25   +inf  -154.006702    3      1      
iter:   2  12:04:26  -3.18  -3.47  -154.008529    3      1      
iter:   3  12:06:32  -3.77  -3.49  -154.009959    3      1      
iter:   4  12:08:39  -3.77  -3.41  -154.007406    3      1      
iter:   5  12:10:45  -4.44  -3.62  -154.006820    2      1      
iter:   6  12:12:52  -4.61  -3.70  -154.006096    2      1      
iter:   7  12:14:58  -4.70  -3.80  -154.005952    3      1      
iter:   8  12:17:05  -5.32  -4.00  -154.005932    3      1      
iter:   9  12:19:11  -5.52  -4.12  -154.005948    3      1      
iter:  10  12:21:17  -5.82  -4.14  -154.005938    3      1      
iter:  11  12:23:24  -5.86  -4.22  -154.005983    2      1      
iter:  12  12:25:30  -5.73  -4.26  -154.006091    3      1      
iter:  13  12:27:37  -6.38  -4.30  -154.006015    2      1      
iter:  14  12:29:43  -6.33  -4.38  -154.005946    2      1      
iter:  15  12:31:49  -6.97  -4.54  -154.005940    2      1      
iter:  16  12:33:55  -7.28  -4.60  -154.005928    2      1      
iter:  17  12:36:00  -6.78  -4.64  -154.005905    2      1      
iter:  18  12:38:05  -7.00  -4.79  -154.005904    2      1      
iter:  19  12:40:09  -7.03  -4.92  -154.005908    2      1      
iter:  20  12:42:12  -7.78  -4.98  -154.005908    2      1      

Converged after 20 iterations.

Dipole moment: (-4.833835, -17.302646, 0.238624) |e|*Ang

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

Kinetic:       -450.402313
Potential:     +327.812846
External:        +0.000000
XC:             -38.103281
Entropy (-ST):   -0.328138
Local:           +6.850909
--------------------------
Free energy:   -154.169977
Extrapolated:  -154.005908

Fermi level: -4.37614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08263    0.22203
  0   208     -4.68379    0.21242
  0   209     -4.67318    0.21138
  0   210     -4.62270    0.20482

  1   207     -4.71581    0.43004
  1   208     -4.48967    0.33636
  1   209     -4.42862    0.27922
  1   210     -4.10311    0.02720



Forces in eV/Ang:
  0 Cu   -0.00897    0.00553    0.04492
  1 Cu   -0.03978    0.01027   -0.16530
  2 Cu    0.02960    0.02036    0.01764
  3 Cu   -0.01830    0.02050   -0.00320
  4 Cu   -0.04385    0.06155   -0.00841
  5 Cu    0.04311   -0.09959   -0.12611
  6 Cu    0.00231    0.00089   -0.00279
  7 Cu    0.01969    0.00992    0.03999
  8 Cu    0.06634   -0.06073   -0.00431
  9 Cu   -0.08303    0.09790   -0.13398
 10 Cu    0.01747    0.00195    0.01392
 11 Cu   -0.03656   -0.05835   -0.01209
 12 Cu    0.08244   -0.03265   -0.01444
 13 Cu    0.00623    0.09959    0.00157
 14 Cu   -0.00966   -0.01482    0.05277
 15 Cu   -0.02452    0.06476    0.05331
 16 Cu    0.03581    0.06896    0.06782
 17 Cu    0.04608   -0.00657   -0.01095
 18 Cu    0.00209   -0.01796    0.00001
 19 Cu    0.09468    0.20465    0.24049
 20 Cu   -0.03078    0.01336    0.04148
 21 Cu    0.11674    0.08089   -0.07198
 22 Cu   -0.00489    0.00909    0.01823
 23 Cu    0.02550   -0.10307   -0.09833
 24 Cu   -0.07196    0.01030    0.00255
 25 Cu    0.06663    0.00027    0.01093
 26 Cu   -0.01459   -0.01561    0.01187
 27 Cu    0.09540    0.01784   -0.08806
 28 Cu    0.00867    0.00279    0.10861
 29 Cu   -0.01069   -0.00030    0.02417
 30 Cu   -0.00979   -0.00943    0.00569
 31 Cu   -0.11439    0.27083   -0.04280
 32 Cu   -0.03460   -0.06982    0.08222
 33 Cu    0.00712    0.11700   -0.12476
 34 Cu   -0.01039    0.00762   -0.02151
 35 Cu   -0.01178   -0.11294   -0.06932
 36 N     0.48216    0.17294   -0.46696
 37 O     0.09400   -0.19004   -0.07698
 38 C    -0.18944   -0.18922    0.19266
 39 N     0.06319   -0.31823    0.20643
 40 H     0.00773   -0.33483    0.23346
 41 H    -0.33236   -0.15896   -0.25534

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.570836    3.176557   17.640070    ( 0.0000,  0.0000,  0.0000)
  37 O      2.944936    2.031970   20.439138    ( 0.0000,  0.0000,  0.0000)
  38 C      3.015528    1.115103   19.699605    ( 0.0000,  0.0000,  0.0000)
  39 N      3.059844    0.276943   18.798006    ( 0.0000,  0.0000,  0.0000)
  40 H      2.964628   -0.712404   18.951221    ( 0.0000,  0.0000,  0.0000)
  41 H      2.780173    3.420277   18.617504    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:47:28  -2.26   +inf  -154.011976    3      1      
iter:   2  12:49:33  -3.20  -3.51  -154.013730    2      1      
iter:   3  12:51:39  -3.82  -3.53  -154.014199    2      1      
iter:   4  12:53:45  -4.14  -3.52  -154.012419    3      1      
iter:   5  12:55:52  -4.31  -3.59  -154.011495    3      1      
iter:   6  12:57:59  -4.89  -3.72  -154.011456    2      1      
iter:   7  13:00:05  -5.03  -3.72  -154.011371    3      1      
iter:   8  13:02:12  -4.62  -3.80  -154.011365    3      1      
iter:   9  13:04:18  -5.27  -3.88  -154.011215    3      1      
iter:  10  13:06:25  -5.73  -3.98  -154.011058    3      1      
iter:  11  13:08:32  -5.66  -4.11  -154.011015    2      1      
iter:  12  13:10:38  -5.35  -4.26  -154.010967    3      1      
iter:  13  13:12:45  -5.80  -4.30  -154.010974    2      1      
iter:  14  13:14:51  -6.48  -4.35  -154.010945    2      1      
iter:  15  13:16:58  -5.80  -4.46  -154.010955    2      1      
iter:  16  13:19:05  -6.15  -4.67  -154.010983    2      1      
iter:  17  13:21:08  -6.37  -4.75  -154.011015    2      1      
iter:  18  13:23:11  -7.19  -4.74  -154.011002    2      1      
iter:  19  13:25:15  -7.24  -4.81  -154.010979    2      1      
iter:  20  13:27:18  -6.84  -4.94  -154.010955    2      1      
iter:  21  13:29:21  -7.77  -5.07  -154.010965    2      1      

Converged after 21 iterations.

Dipole moment: (-4.776699, -17.404418, 0.243476) |e|*Ang

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

Kinetic:       -450.642583
Potential:     +327.982283
External:        +0.000000
XC:             -38.042492
Entropy (-ST):   -0.328205
Local:           +6.855930
--------------------------
Free energy:   -154.175068
Extrapolated:  -154.010965

Fermi level: -4.37084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07809    0.22203
  0   208     -4.67821    0.21240
  0   209     -4.66786    0.21138
  0   210     -4.61779    0.20488

  1   207     -4.71070    0.43007
  1   208     -4.48476    0.33668
  1   209     -4.42345    0.27936
  1   210     -4.09847    0.02737



Forces in eV/Ang:
  0 Cu   -0.00884    0.00545    0.04504
  1 Cu   -0.04003    0.01003   -0.16468
  2 Cu    0.02971    0.02022    0.01755
  3 Cu   -0.01793    0.02016   -0.00548
  4 Cu   -0.04378    0.06155   -0.00830
  5 Cu    0.04311   -0.09942   -0.12587
  6 Cu    0.00244    0.00112   -0.00291
  7 Cu    0.01867    0.00979    0.03838
  8 Cu    0.06646   -0.06053   -0.00408
  9 Cu   -0.08301    0.09779   -0.13334
 10 Cu    0.01702    0.00162    0.01321
 11 Cu   -0.03829   -0.05925   -0.01407
 12 Cu    0.08224   -0.03283   -0.01445
 13 Cu    0.00628    0.09935    0.00203
 14 Cu   -0.00983   -0.01357    0.05405
 15 Cu   -0.02233    0.06613    0.05206
 16 Cu    0.03566    0.06880    0.06768
 17 Cu    0.04595   -0.00615   -0.01066
 18 Cu    0.00268   -0.01783    0.00090
 19 Cu    0.10967    0.21067    0.24893
 20 Cu   -0.03100    0.01337    0.04149
 21 Cu    0.11679    0.08073   -0.07182
 22 Cu   -0.00439    0.00873    0.01783
 23 Cu    0.02521   -0.10269   -0.10030
 24 Cu   -0.07186    0.01033    0.00276
 25 Cu    0.06678    0.00007    0.01123
 26 Cu   -0.01447   -0.01585    0.01176
 27 Cu    0.09362    0.01932   -0.08686
 28 Cu    0.00878    0.00276    0.10866
 29 Cu   -0.01060   -0.00014    0.02489
 30 Cu   -0.01061   -0.00914    0.00669
 31 Cu   -0.12251    0.27296   -0.03731
 32 Cu   -0.03449   -0.06963    0.08223
 33 Cu    0.00698    0.11705   -0.12408
 34 Cu   -0.01034    0.00700   -0.02137
 35 Cu   -0.01007   -0.10676   -0.07262
 36 N     0.48534    0.13208   -0.48472
 37 O     0.16435   -0.13670   -0.03710
 38 C    -0.26582   -0.20986    0.07372
 39 N     0.07822   -0.29679    0.39060
 40 H    -0.00222   -0.33837    0.21488
 41 H    -0.34241   -0.15059   -0.25939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.572471    3.179256   17.640486    ( 0.0000,  0.0000,  0.0000)
  37 O      2.905103    2.029093   20.441382    ( 0.0000,  0.0000,  0.0000)
  38 C      2.999151    1.109777   19.706584    ( 0.0000,  0.0000,  0.0000)
  39 N      3.064654    0.272547   18.804066    ( 0.0000,  0.0000,  0.0000)
  40 H      2.944232   -0.714011   18.960053    ( 0.0000,  0.0000,  0.0000)
  41 H      2.784728    3.418955   18.617920    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:37  -2.25   +inf  -154.017619    3      1      
iter:   2  13:36:42  -3.19  -3.52  -154.019507    2      1      
iter:   3  13:38:48  -3.80  -3.52  -154.020503    3      1      
iter:   4  13:40:55  -3.85  -3.47  -154.017080    3      1      
iter:   5  13:43:02  -4.37  -3.69  -154.016848    3      1      
iter:   6  13:45:08  -4.74  -3.79  -154.016760    2      1      
iter:   7  13:47:15  -4.96  -3.88  -154.016742    3      1      
iter:   8  13:49:22  -4.98  -3.92  -154.016812    3      1      
iter:   9  13:51:28  -5.62  -4.17  -154.016714    2      1      
iter:  10  13:53:35  -6.43  -4.23  -154.016715    2      1      
iter:  11  13:55:42  -6.40  -4.22  -154.016692    3      1      
iter:  12  13:57:48  -5.81  -4.25  -154.016688    2      1      
iter:  13  13:59:55  -5.73  -4.36  -154.016724    2      1      
iter:  14  14:01:58  -6.78  -4.51  -154.016701    2      1      
iter:  15  14:04:02  -7.10  -4.57  -154.016687    2      1      
iter:  16  14:06:05  -5.75  -4.60  -154.016692    3      1      
iter:  17  14:08:08  -6.48  -4.66  -154.016693    2      1      
iter:  18  14:10:11  -7.08  -4.78  -154.016684    2      1      
iter:  19  14:12:14  -7.31  -4.86  -154.016686    2      1      
iter:  20  14:14:18  -6.74  -4.96  -154.016673    2      1      
iter:  21  14:16:21  -7.41  -5.20  -154.016672    2      1      

Converged after 21 iterations.

Dipole moment: (-4.721513, -17.503834, 0.244778) |e|*Ang

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

Kinetic:       -450.804546
Potential:     +328.076258
External:        +0.000000
XC:             -37.997667
Entropy (-ST):   -0.328254
Local:           +6.873410
--------------------------
Free energy:   -154.180799
Extrapolated:  -154.016672

Fermi level: -4.36926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07731    0.22204
  0   208     -4.67643    0.21238
  0   209     -4.66648    0.21140
  0   210     -4.61664    0.20495

  1   207     -4.70932    0.43010
  1   208     -4.48348    0.33693
  1   209     -4.42194    0.27944
  1   210     -4.09738    0.02750



Forces in eV/Ang:
  0 Cu   -0.00855    0.00562    0.04547
  1 Cu   -0.03984    0.01018   -0.16446
  2 Cu    0.03005    0.02040    0.01740
  3 Cu   -0.01522    0.02220   -0.00332
  4 Cu   -0.04373    0.06144   -0.00748
  5 Cu    0.04323   -0.09945   -0.12620
  6 Cu    0.00284    0.00111   -0.00281
  7 Cu    0.01984    0.00951    0.03906
  8 Cu    0.06647   -0.06047   -0.00350
  9 Cu   -0.08293    0.09793   -0.13340
 10 Cu    0.01754    0.00214    0.01246
 11 Cu   -0.03755   -0.05835   -0.01249
 12 Cu    0.08211   -0.03267   -0.01392
 13 Cu    0.00613    0.09953    0.00233
 14 Cu   -0.00987   -0.01338    0.05480
 15 Cu   -0.02195    0.06661    0.05260
 16 Cu    0.03572    0.06862    0.06835
 17 Cu    0.04589   -0.00629   -0.01086
 18 Cu    0.00228   -0.01859    0.00122
 19 Cu    0.12328    0.21428    0.25922
 20 Cu   -0.03106    0.01332    0.04193
 21 Cu    0.11680    0.08062   -0.07248
 22 Cu   -0.00440    0.00918    0.01793
 23 Cu    0.02369   -0.10240   -0.09977
 24 Cu   -0.07199    0.01054    0.00312
 25 Cu    0.06672    0.00009    0.01088
 26 Cu   -0.01484   -0.01623    0.01176
 27 Cu    0.09136    0.02088   -0.08569
 28 Cu    0.00869    0.00267    0.10952
 29 Cu   -0.01074   -0.00037    0.02487
 30 Cu   -0.01070   -0.01002    0.00577
 31 Cu   -0.12584    0.27034   -0.03514
 32 Cu   -0.03442   -0.06985    0.08249
 33 Cu    0.00682    0.11700   -0.12466
 34 Cu   -0.01082    0.00758   -0.02126
 35 Cu   -0.00914   -0.09450   -0.07888
 36 N     0.43918    0.06016   -0.48875
 37 O     0.23213   -0.20704   -0.07200
 38 C    -0.32696   -0.14591    0.06082
 39 N     0.03906   -0.28954    0.51237
 40 H     0.01252   -0.35015    0.19644
 41 H    -0.34795   -0.13973   -0.24651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.574543    3.181335   17.638720    ( 0.0000,  0.0000,  0.0000)
  37 O      2.865380    2.024401   20.441156    ( 0.0000,  0.0000,  0.0000)
  38 C      2.980941    1.104164   19.712867    ( 0.0000,  0.0000,  0.0000)
  39 N      3.067701    0.266552   18.811935    ( 0.0000,  0.0000,  0.0000)
  40 H      2.923685   -0.716104   18.969296    ( 0.0000,  0.0000,  0.0000)
  41 H      2.786069    3.416334   18.616772    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:36  -2.23   +inf  -154.030417    4      1      
iter:   2  14:23:42  -3.16  -3.15  -154.028735    3      1      
iter:   3  14:25:48  -3.78  -3.31  -154.027337    3      1      
iter:   4  14:27:55  -3.94  -3.42  -154.024880    4      1      
iter:   5  14:30:02  -4.49  -3.47  -154.024847    3      1      
iter:   6  14:32:09  -4.77  -3.46  -154.024127    3      1      
iter:   7  14:34:16  -4.38  -3.71  -154.023354    3      1      
iter:   8  14:36:23  -5.15  -3.84  -154.023172    3      1      
iter:   9  14:38:30  -5.14  -3.89  -154.023105    3      1      
iter:  10  14:40:36  -5.45  -4.06  -154.023103    3      1      
iter:  11  14:42:43  -6.29  -4.13  -154.023079    2      1      
iter:  12  14:44:50  -5.89  -4.15  -154.023010    2      1      
iter:  13  14:46:57  -6.17  -4.20  -154.023038    3      1      
iter:  14  14:49:04  -6.74  -4.22  -154.023012    2      1      
iter:  15  14:51:11  -6.05  -4.31  -154.022983    3      1      
iter:  16  14:53:18  -6.47  -4.41  -154.023000    2      1      
iter:  17  14:55:25  -6.91  -4.52  -154.023008    2      1      
iter:  18  14:57:28  -6.80  -4.52  -154.023019    2      1      
iter:  19  14:59:32  -7.08  -4.69  -154.023017    2      1      
iter:  20  15:01:35  -7.61  -4.87  -154.023012    2      1      

Converged after 20 iterations.

Dipole moment: (-4.647211, -17.636047, 0.248657) |e|*Ang

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

Kinetic:       -450.437596
Potential:     +327.748291
External:        +0.000000
XC:             -38.053436
Entropy (-ST):   -0.328216
Local:           +6.883838
--------------------------
Free energy:   -154.187120
Extrapolated:  -154.023012

Fermi level: -4.36486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07376    0.22204
  0   208     -4.67194    0.21237
  0   209     -4.66246    0.21144
  0   210     -4.61286    0.20505

  1   207     -4.70517    0.43013
  1   208     -4.47934    0.33714
  1   209     -4.41769    0.27959
  1   210     -4.09327    0.02757



Forces in eV/Ang:
  0 Cu   -0.00855    0.00566    0.04542
  1 Cu   -0.04002    0.00993   -0.16439
  2 Cu    0.02925    0.02009    0.01594
  3 Cu   -0.01241    0.02052    0.00049
  4 Cu   -0.04366    0.06145   -0.00758
  5 Cu    0.04297   -0.09936   -0.12615
  6 Cu    0.00269    0.00154   -0.00362
  7 Cu    0.02098    0.01034    0.03842
  8 Cu    0.06667   -0.06037   -0.00349
  9 Cu   -0.08286    0.09787   -0.13314
 10 Cu    0.01726    0.00144    0.01092
 11 Cu   -0.03832   -0.05555   -0.00977
 12 Cu    0.08200   -0.03276   -0.01422
 13 Cu    0.00640    0.09929    0.00273
 14 Cu   -0.00905   -0.01298    0.05298
 15 Cu   -0.02383    0.06329    0.05487
 16 Cu    0.03566    0.06856    0.06810
 17 Cu    0.04600   -0.00592   -0.01052
 18 Cu    0.00255   -0.01729    0.00090
 19 Cu    0.12968    0.21395    0.26439
 20 Cu   -0.03122    0.01327    0.04173
 21 Cu    0.11678    0.08072   -0.07234
 22 Cu   -0.00366    0.00880    0.01682
 23 Cu    0.02246   -0.10107   -0.09808
 24 Cu   -0.07192    0.01059    0.00313
 25 Cu    0.06658    0.00009    0.01117
 26 Cu   -0.01477   -0.01657    0.01054
 27 Cu    0.09107    0.01881   -0.08595
 28 Cu    0.00869    0.00263    0.10959
 29 Cu   -0.01060   -0.00045    0.02531
 30 Cu   -0.01079   -0.00959    0.00515
 31 Cu   -0.12266    0.26677   -0.03810
 32 Cu   -0.03442   -0.06980    0.08244
 33 Cu    0.00669    0.11699   -0.12448
 34 Cu   -0.01130    0.00703   -0.02173
 35 Cu   -0.00648   -0.07361   -0.09144
 36 N     0.36025   -0.03131   -0.47062
 37 O     0.29560   -0.22273    0.03076
 38 C    -0.34626   -0.20818   -0.05911
 39 N    -0.05421   -0.20770    0.49802
 40 H     0.03726   -0.38606    0.18316
 41 H    -0.34463   -0.12908   -0.22328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.577985    3.182277   17.631038    ( 0.0000,  0.0000,  0.0000)
  37 O      2.826347    2.016320   20.437822    ( 0.0000,  0.0000,  0.0000)
  38 C      2.959599    1.095800   19.716946    ( 0.0000,  0.0000,  0.0000)
  39 N      3.064328    0.258104   18.821012    ( 0.0000,  0.0000,  0.0000)
  40 H      2.902894   -0.719446   18.980026    ( 0.0000,  0.0000,  0.0000)
  41 H      2.780601    3.410737   18.610892    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:06:51  -2.20   +inf  -154.080682    4      1      
iter:   2  15:08:56  -3.14  -2.81  -154.055583    3      1      
iter:   3  15:11:02  -3.69  -3.04  -154.047335    3      1      
iter:   4  15:13:08  -3.79  -3.23  -154.042487    4      1      
iter:   5  15:15:15  -4.56  -3.35  -154.042682    3      1      
iter:   6  15:17:22  -4.63  -3.34  -154.041812    3      1      
iter:   7  15:19:28  -4.05  -3.32  -154.038911    3      1      
iter:   8  15:21:35  -4.70  -3.59  -154.038882    3      1      
iter:   9  15:23:42  -4.86  -3.63  -154.038126    3      1      
iter:  10  15:25:48  -4.66  -3.75  -154.038243    2      1      
iter:  11  15:27:55  -5.37  -3.92  -154.038230    3      1      
iter:  12  15:30:01  -5.43  -3.99  -154.037972    3      1      
iter:  13  15:32:08  -5.46  -4.17  -154.037948    3      1      
iter:  14  15:34:14  -6.22  -4.13  -154.037935    2      1      
iter:  15  15:36:21  -6.93  -4.17  -154.037918    2      1      
iter:  16  15:38:28  -5.89  -4.23  -154.037947    3      1      
iter:  17  15:40:34  -6.08  -4.39  -154.038002    2      1      
iter:  18  15:42:41  -6.74  -4.39  -154.037999    2      1      
iter:  19  15:44:46  -6.10  -4.46  -154.037934    1      1      
iter:  20  15:46:50  -7.05  -4.71  -154.037936    2      1      
iter:  21  15:48:53  -7.45  -4.72  -154.037940    2      1      

Converged after 21 iterations.

Dipole moment: (-4.545960, -17.818260, 0.256144) |e|*Ang

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

Kinetic:       -449.540094
Potential:     +327.041714
External:        +0.000000
XC:             -38.246695
Entropy (-ST):   -0.327918
Local:           +6.871095
--------------------------
Free energy:   -154.201898
Extrapolated:  -154.037940

Fermi level: -4.35611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06666    0.22204
  0   208     -4.66383    0.21243
  0   209     -4.65503    0.21157
  0   210     -4.60524    0.20523

  1   207     -4.69690    0.43020
  1   208     -4.47072    0.33724
  1   209     -4.40874    0.27938
  1   210     -4.08437    0.02753



Forces in eV/Ang:
  0 Cu   -0.00840    0.00594    0.04535
  1 Cu   -0.04015    0.00984   -0.16410
  2 Cu    0.02846    0.01978    0.01308
  3 Cu   -0.01072    0.02249   -0.00080
  4 Cu   -0.04346    0.06133   -0.00767
  5 Cu    0.04283   -0.09944   -0.12612
  6 Cu    0.00270    0.00130   -0.00499
  7 Cu    0.02154    0.01004    0.03818
  8 Cu    0.06691   -0.06022   -0.00355
  9 Cu   -0.08286    0.09796   -0.13308
 10 Cu    0.01708    0.00159    0.00908
 11 Cu   -0.03651   -0.05465   -0.01255
 12 Cu    0.08187   -0.03273   -0.01428
 13 Cu    0.00650    0.09905    0.00271
 14 Cu   -0.00832   -0.01293    0.05063
 15 Cu   -0.02276    0.06318    0.05564
 16 Cu    0.03556    0.06838    0.06782
 17 Cu    0.04596   -0.00583   -0.01072
 18 Cu    0.00231   -0.01707   -0.00146
 19 Cu    0.12244    0.20402    0.25079
 20 Cu   -0.03136    0.01323    0.04139
 21 Cu    0.11677    0.08092   -0.07262
 22 Cu   -0.00347    0.00872    0.01520
 23 Cu    0.02135   -0.10054   -0.09832
 24 Cu   -0.07199    0.01067    0.00266
 25 Cu    0.06662    0.00004    0.01096
 26 Cu   -0.01491   -0.01630    0.00886
 27 Cu    0.08822    0.02056   -0.08409
 28 Cu    0.00857    0.00245    0.10956
 29 Cu   -0.01041   -0.00048    0.02489
 30 Cu   -0.01031   -0.00997    0.00171
 31 Cu   -0.09917    0.24581   -0.05382
 32 Cu   -0.03452   -0.06989    0.08216
 33 Cu    0.00667    0.11720   -0.12493
 34 Cu   -0.01147    0.00739   -0.02376
 35 Cu   -0.00496   -0.02798   -0.12667
 36 N     0.21757   -0.14048   -0.45433
 37 O     0.25986   -0.15831    0.17466
 38 C    -0.37043   -0.18876   -0.08464
 39 N    -0.02141   -0.25670    0.40536
 40 H     0.04701   -0.47993    0.17352
 41 H    -0.32715   -0.11825   -0.17123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580921    3.182497   17.625919    ( 0.0000,  0.0000,  0.0000)
  37 O      2.786888    2.009777   20.438297    ( 0.0000,  0.0000,  0.0000)
  38 C      2.937567    1.089578   19.721903    ( 0.0000,  0.0000,  0.0000)
  39 N      3.063450    0.250554   18.829186    ( 0.0000,  0.0000,  0.0000)
  40 H      2.881747   -0.723994   18.990185    ( 0.0000,  0.0000,  0.0000)
  41 H      2.778850    3.406768   18.606883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:09  -2.21   +inf  -154.059049    4      1      
iter:   2  15:56:15  -3.15  -3.10  -154.056180    3      1      
iter:   3  15:58:20  -3.77  -3.26  -154.054086    3      1      
iter:   4  16:00:26  -3.93  -3.39  -154.051241    3      1      
iter:   5  16:02:32  -4.49  -3.45  -154.051178    3      1      
iter:   6  16:04:39  -4.70  -3.44  -154.050525    3      1      
iter:   7  16:06:46  -4.30  -3.63  -154.049364    3      1      
iter:   8  16:08:52  -5.03  -3.81  -154.049160    2      1      
iter:   9  16:10:59  -5.01  -3.84  -154.049021    3      1      
iter:  10  16:13:05  -5.23  -4.00  -154.049035    3      1      
iter:  11  16:15:12  -6.13  -4.06  -154.048999    3      1      
iter:  12  16:17:19  -5.87  -4.09  -154.048869    3      1      
iter:  13  16:19:25  -6.31  -4.20  -154.048876    2      1      
iter:  14  16:21:29  -6.69  -4.22  -154.048878    2      1      
iter:  15  16:23:33  -6.23  -4.36  -154.048880    2      1      
iter:  16  16:25:36  -6.09  -4.41  -154.048884    2      1      
iter:  17  16:27:40  -6.75  -4.37  -154.048882    2      1      
iter:  18  16:29:43  -7.04  -4.41  -154.048884    2      1      
iter:  19  16:31:47  -6.46  -4.47  -154.048909    2      1      
iter:  20  16:33:50  -7.09  -4.83  -154.048905    2      1      
iter:  21  16:35:54  -7.17  -4.87  -154.048893    2      1      
iter:  22  16:37:57  -7.19  -4.89  -154.048902    2      1      
iter:  23  16:40:01  -7.84  -4.87  -154.048893    2      1      

Converged after 23 iterations.

Dipole moment: (-4.455996, -17.980424, 0.259381) |e|*Ang

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

Kinetic:       -449.604028
Potential:     +327.127046
External:        +0.000000
XC:             -38.252303
Entropy (-ST):   -0.327709
Local:           +6.844246
--------------------------
Free energy:   -154.212748
Extrapolated:  -154.048893

Fermi level: -4.35215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06378    0.22204
  0   208     -4.66010    0.21245
  0   209     -4.65180    0.21165
  0   210     -4.60189    0.20532

  1   207     -4.69326    0.43024
  1   208     -4.46678    0.33726
  1   209     -4.40478    0.27938
  1   210     -4.08022    0.02749



Forces in eV/Ang:
  0 Cu   -0.00829    0.00606    0.04624
  1 Cu   -0.04022    0.00981   -0.16362
  2 Cu    0.02780    0.01917    0.01551
  3 Cu   -0.01375    0.02351   -0.00417
  4 Cu   -0.04332    0.06134   -0.00694
  5 Cu    0.04289   -0.09941   -0.12576
  6 Cu    0.00289    0.00132   -0.00247
  7 Cu    0.02139    0.00830    0.03790
  8 Cu    0.06691   -0.06018   -0.00253
  9 Cu   -0.08282    0.09800   -0.13313
 10 Cu    0.01713    0.00187    0.01141
 11 Cu   -0.03442   -0.05471   -0.01568
 12 Cu    0.08171   -0.03265   -0.01324
 13 Cu    0.00655    0.09901    0.00296
 14 Cu   -0.00825   -0.01512    0.04924
 15 Cu   -0.01920    0.05926    0.05496
 16 Cu    0.03554    0.06834    0.06864
 17 Cu    0.04598   -0.00565   -0.01020
 18 Cu    0.00059   -0.01590   -0.00210
 19 Cu    0.11464    0.19854    0.23724
 20 Cu   -0.03137    0.01312    0.04206
 21 Cu    0.11674    0.08087   -0.07247
 22 Cu   -0.00350    0.00876    0.01776
 23 Cu    0.01921   -0.09883   -0.09937
 24 Cu   -0.07200    0.01065    0.00320
 25 Cu    0.06662    0.00003    0.01084
 26 Cu   -0.01434   -0.01673    0.01104
 27 Cu    0.08784    0.02206   -0.08071
 28 Cu    0.00843    0.00249    0.11062
 29 Cu   -0.01050   -0.00051    0.02501
 30 Cu   -0.00866   -0.00896   -0.00064
 31 Cu   -0.07710    0.22943   -0.06496
 32 Cu   -0.03455   -0.07001    0.08308
 33 Cu    0.00660    0.11713   -0.12466
 34 Cu   -0.01157    0.00799   -0.02111
 35 Cu   -0.00413    0.00385   -0.15018
 36 N     0.13831   -0.17567   -0.42082
 37 O     0.29202   -0.08652    0.25578
 38 C    -0.40305   -0.23084   -0.14645
 39 N    -0.03880   -0.16157    0.38437
 40 H     0.03376   -0.46069    0.14994
 41 H    -0.31560   -0.11550   -0.14425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.584136    3.182287   17.620256    ( 0.0000,  0.0000,  0.0000)
  37 O      2.747450    2.003649   20.440958    ( 0.0000,  0.0000,  0.0000)
  38 C      2.913090    1.083800   19.727439    ( 0.0000,  0.0000,  0.0000)
  39 N      3.061161    0.244233   18.837693    ( 0.0000,  0.0000,  0.0000)
  40 H      2.859355   -0.728505   19.000530    ( 0.0000,  0.0000,  0.0000)
  41 H      2.778563    3.403290   18.602046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:16  -2.20   +inf  -154.068037    3      1      
iter:   2  16:47:21  -3.14  -3.19  -154.067369    3      1      
iter:   3  16:49:27  -3.78  -3.32  -154.065788    3      1      
iter:   4  16:51:34  -3.95  -3.39  -154.062968    3      1      
iter:   5  16:53:40  -4.39  -3.46  -154.062754    3      1      
iter:   6  16:55:47  -4.46  -3.45  -154.061651    3      1      
iter:   7  16:57:54  -4.36  -3.66  -154.061028    3      1      
iter:   8  17:00:00  -5.08  -3.82  -154.060769    2      1      
iter:   9  17:02:07  -5.24  -3.94  -154.060852    2      1      
iter:  10  17:04:14  -5.64  -4.03  -154.060810    2      1      
iter:  11  17:06:20  -6.22  -4.07  -154.060766    2      1      
iter:  12  17:08:27  -5.48  -4.09  -154.060611    3      1      
iter:  13  17:10:33  -5.89  -4.25  -154.060642    2      1      
iter:  14  17:12:40  -6.55  -4.20  -154.060641    2      1      
iter:  15  17:14:46  -6.10  -4.28  -154.060653    3      1      
iter:  16  17:16:53  -6.26  -4.53  -154.060692    2      1      
iter:  17  17:19:00  -7.16  -4.63  -154.060684    2      1      
iter:  18  17:21:07  -6.57  -4.70  -154.060645    2      1      
iter:  19  17:23:13  -7.12  -4.85  -154.060646    2      1      
iter:  20  17:25:16  -7.16  -4.88  -154.060645    2      1      
iter:  21  17:27:20  -7.69  -4.90  -154.060648    2      1      

Converged after 21 iterations.

Dipole moment: (-4.382962, -18.114526, 0.262087) |e|*Ang

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

Kinetic:       -449.576105
Potential:     +327.085004
External:        +0.000000
XC:             -38.242822
Entropy (-ST):   -0.327506
Local:           +6.837027
--------------------------
Free energy:   -154.224401
Extrapolated:  -154.060648

Fermi level: -4.34979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06218    0.22204
  0   208     -4.65813    0.21249
  0   209     -4.65036    0.21174
  0   210     -4.60025    0.20544

  1   207     -4.69114    0.43028
  1   208     -4.46449    0.33732
  1   209     -4.40240    0.27937
  1   210     -4.07741    0.02737



Forces in eV/Ang:
  0 Cu   -0.00829    0.00617    0.04363
  1 Cu   -0.04042    0.00965   -0.16489
  2 Cu    0.02700    0.01875    0.01647
  3 Cu   -0.01391    0.02424   -0.00110
  4 Cu   -0.04324    0.06129   -0.00960
  5 Cu    0.04270   -0.09944   -0.12712
  6 Cu    0.00316    0.00149   -0.00097
  7 Cu    0.02188    0.00746    0.03994
  8 Cu    0.06694   -0.06018   -0.00500
  9 Cu   -0.08277    0.09806   -0.13456
 10 Cu    0.01745    0.00206    0.01245
 11 Cu   -0.03266   -0.05340   -0.01383
 12 Cu    0.08167   -0.03256   -0.01576
 13 Cu    0.00673    0.09880    0.00174
 14 Cu   -0.00786   -0.01663    0.04867
 15 Cu   -0.01804    0.05640    0.05862
 16 Cu    0.03553    0.06835    0.06616
 17 Cu    0.04601   -0.00549   -0.01131
 18 Cu   -0.00054   -0.01495   -0.00179
 19 Cu    0.10713    0.19085    0.22900
 20 Cu   -0.03132    0.01303    0.03934
 21 Cu    0.11667    0.08104   -0.07390
 22 Cu   -0.00336    0.00881    0.01976
 23 Cu    0.01766   -0.09692   -0.09764
 24 Cu   -0.07198    0.01069    0.00036
 25 Cu    0.06660    0.00001    0.00952
 26 Cu   -0.01395   -0.01734    0.01248
 27 Cu    0.08673    0.02228   -0.07781
 28 Cu    0.00835    0.00247    0.10830
 29 Cu   -0.01035   -0.00060    0.02348
 30 Cu   -0.00770   -0.00859   -0.00165
 31 Cu   -0.05319    0.21067   -0.07963
 32 Cu   -0.03461   -0.07011    0.08060
 33 Cu    0.00654    0.11730   -0.12627
 34 Cu   -0.01217    0.00877   -0.01958
 35 Cu   -0.00367    0.03672   -0.17321
 36 N     0.07338   -0.18566   -0.36050
 37 O     0.25516   -0.04414    0.30577
 38 C    -0.42165   -0.22070   -0.17179
 39 N    -0.04757   -0.20618    0.46497
 40 H     0.02323   -0.38844    0.12167
 41 H    -0.30599   -0.11545   -0.11893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.587199    3.182191   17.615957    ( 0.0000,  0.0000,  0.0000)
  37 O      2.708109    1.998380   20.445912    ( 0.0000,  0.0000,  0.0000)
  38 C      2.888444    1.079201   19.733896    ( 0.0000,  0.0000,  0.0000)
  39 N      3.058968    0.238932   18.847010    ( 0.0000,  0.0000,  0.0000)
  40 H      2.836581   -0.731659   19.010409    ( 0.0000,  0.0000,  0.0000)
  41 H      2.781681    3.401265   18.597902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:32:35  -2.20   +inf  -154.076816    2      1      
iter:   2  17:34:40  -3.15  -3.32  -154.078103    2      1      
iter:   3  17:36:46  -3.81  -3.38  -154.077570    2      1      
iter:   4  17:38:52  -3.85  -3.43  -154.073567    2      1      
iter:   5  17:40:59  -4.23  -3.58  -154.073350    2      1      
iter:   6  17:43:06  -4.53  -3.57  -154.073039    3      1      
iter:   7  17:45:12  -4.42  -3.76  -154.072646    3      1      
iter:   8  17:47:19  -5.24  -3.96  -154.072283    3      1      
iter:   9  17:49:25  -5.31  -4.07  -154.072257    3      1      
iter:  10  17:51:31  -5.60  -4.17  -154.072234    2      1      
iter:  11  17:53:38  -6.38  -4.22  -154.072223    2      1      
iter:  12  17:55:44  -5.60  -4.26  -154.072288    3      1      
iter:  13  17:57:51  -5.91  -4.35  -154.072364    2      1      
iter:  14  17:59:57  -6.73  -4.35  -154.072345    2      1      
iter:  15  18:02:04  -6.22  -4.43  -154.072274    3      1      
iter:  16  18:04:09  -6.63  -4.82  -154.072263    2      1      
iter:  17  18:06:13  -7.27  -4.83  -154.072256    2      1      
iter:  18  18:08:16  -6.87  -4.92  -154.072242    2      1      
iter:  19  18:10:19  -7.60  -5.02  -154.072245    2      1      

Converged after 19 iterations.

Dipole moment: (-4.323220, -18.223601, 0.262123) |e|*Ang

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

Kinetic:       -449.749633
Potential:     +327.182303
External:        +0.000000
XC:             -38.188842
Entropy (-ST):   -0.327278
Local:           +6.847565
--------------------------
Free energy:   -154.235884
Extrapolated:  -154.072245

Fermi level: -4.34895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06183    0.22204
  0   208     -4.65728    0.21249
  0   209     -4.65015    0.21180
  0   210     -4.59992    0.20552

  1   207     -4.69050    0.43030
  1   208     -4.46377    0.33741
  1   209     -4.40157    0.27938
  1   210     -4.07595    0.02721



Forces in eV/Ang:
  0 Cu   -0.00816    0.00628    0.04584
  1 Cu   -0.04055    0.00954   -0.16366
  2 Cu    0.02682    0.01870    0.01508
  3 Cu   -0.01313    0.02442   -0.00199
  4 Cu   -0.04314    0.06124   -0.00745
  5 Cu    0.04254   -0.09945   -0.12607
  6 Cu    0.00311    0.00134   -0.00183
  7 Cu    0.02270    0.00743    0.03812
  8 Cu    0.06719   -0.05998   -0.00274
  9 Cu   -0.08275    0.09811   -0.13346
 10 Cu    0.01733    0.00204    0.01114
 11 Cu   -0.03272   -0.05274   -0.01547
 12 Cu    0.08159   -0.03266   -0.01352
 13 Cu    0.00677    0.09860    0.00304
 14 Cu   -0.00770   -0.01707    0.04596
 15 Cu   -0.01883    0.05380    0.05744
 16 Cu    0.03541    0.06819    0.06798
 17 Cu    0.04590   -0.00541   -0.00998
 18 Cu   -0.00119   -0.01465   -0.00367
 19 Cu    0.10367    0.18604    0.22123
 20 Cu   -0.03146    0.01309    0.04133
 21 Cu    0.11653    0.08115   -0.07285
 22 Cu   -0.00331    0.00878    0.01875
 23 Cu    0.01584   -0.09630   -0.09897
 24 Cu   -0.07204    0.01072    0.00240
 25 Cu    0.06666    0.00004    0.01043
 26 Cu   -0.01375   -0.01717    0.01104
 27 Cu    0.08672    0.02261   -0.07895
 28 Cu    0.00838    0.00227    0.11037
 29 Cu   -0.01016   -0.00066    0.02479
 30 Cu   -0.00694   -0.00846   -0.00396
 31 Cu   -0.03403    0.19668   -0.09534
 32 Cu   -0.03470   -0.07001    0.08249
 33 Cu    0.00654    0.11747   -0.12509
 34 Cu   -0.01219    0.00890   -0.02087
 35 Cu   -0.00217    0.06104   -0.19433
 36 N     0.04049   -0.18636   -0.30073
 37 O     0.21213    0.03998    0.14208
 38 C    -0.44851   -0.20744   -0.17864
 39 N    -0.06334   -0.20181    0.52460
 40 H     0.03038   -0.31987    0.08954
 41 H    -0.30912   -0.11540   -0.10190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.589923    3.181846   17.611535    ( 0.0000,  0.0000,  0.0000)
  37 O      2.668455    1.993706   20.448290    ( 0.0000,  0.0000,  0.0000)
  38 C      2.862975    1.073852   19.739557    ( 0.0000,  0.0000,  0.0000)
  39 N      3.056828    0.232252   18.857398    ( 0.0000,  0.0000,  0.0000)
  40 H      2.814249   -0.735299   19.020243    ( 0.0000,  0.0000,  0.0000)
  41 H      2.782148    3.398150   18.593588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:34  -2.19   +inf  -154.090587    3      1      
iter:   2  18:17:39  -3.13  -3.25  -154.091152    2      1      
iter:   3  18:19:45  -3.77  -3.35  -154.090074    3      1      
iter:   4  18:21:51  -3.94  -3.42  -154.087065    3      1      
iter:   5  18:23:58  -4.27  -3.50  -154.086692    3      1      
iter:   6  18:26:04  -4.46  -3.49  -154.085697    3      1      
iter:   7  18:28:11  -4.39  -3.74  -154.085490    3      1      
iter:   8  18:30:18  -4.94  -3.86  -154.085304    3      1      
iter:   9  18:32:24  -5.34  -3.98  -154.085439    2      1      
iter:  10  18:34:31  -5.98  -4.00  -154.085274    2      1      
iter:  11  18:36:37  -5.88  -4.08  -154.085167    3      1      
iter:  12  18:38:44  -5.66  -4.17  -154.085106    3      1      
iter:  13  18:40:50  -6.27  -4.26  -154.085116    2      1      
iter:  14  18:42:57  -5.97  -4.24  -154.085163    3      1      
iter:  15  18:45:04  -6.48  -4.58  -154.085180    2      1      
iter:  16  18:47:10  -6.89  -4.61  -154.085189    2      1      
iter:  17  18:49:14  -7.00  -4.67  -154.085190    2      1      
iter:  18  18:51:17  -6.95  -4.73  -154.085167    2      1      
iter:  19  18:53:20  -6.86  -4.68  -154.085136    2      1      
iter:  20  18:55:24  -7.48  -4.84  -154.085137    2      1      

Converged after 20 iterations.

Dipole moment: (-4.250931, -18.356093, 0.261901) |e|*Ang

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

Kinetic:       -449.829946
Potential:     +327.204813
External:        +0.000000
XC:             -38.157797
Entropy (-ST):   -0.327081
Local:           +6.861333
--------------------------
Free energy:   -154.248677
Extrapolated:  -154.085137

Fermi level: -4.34923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06267    0.22205
  0   208     -4.65791    0.21252
  0   209     -4.65132    0.21189
  0   210     -4.60104    0.20565

  1   207     -4.69099    0.43033
  1   208     -4.46422    0.33756
  1   209     -4.40176    0.27928
  1   210     -4.07580    0.02710



Forces in eV/Ang:
  0 Cu   -0.00806    0.00627    0.04435
  1 Cu   -0.04063    0.00958   -0.16477
  2 Cu    0.02628    0.01855    0.01532
  3 Cu   -0.01251    0.02456    0.00029
  4 Cu   -0.04310    0.06134   -0.00898
  5 Cu    0.04255   -0.09946   -0.12732
  6 Cu    0.00303    0.00111   -0.00111
  7 Cu    0.02337    0.00691    0.03923
  8 Cu    0.06719   -0.05999   -0.00420
  9 Cu   -0.08281    0.09807   -0.13466
 10 Cu    0.01711    0.00201    0.01145
 11 Cu   -0.03221   -0.05135   -0.01445
 12 Cu    0.08148   -0.03256   -0.01499
 13 Cu    0.00688    0.09870    0.00224
 14 Cu   -0.00702   -0.01705    0.04554
 15 Cu   -0.01846    0.05128    0.05958
 16 Cu    0.03549    0.06822    0.06644
 17 Cu    0.04605   -0.00513   -0.01077
 18 Cu   -0.00104   -0.01410   -0.00297
 19 Cu    0.09976    0.18062    0.21515
 20 Cu   -0.03148    0.01298    0.03968
 21 Cu    0.11668    0.08108   -0.07390
 22 Cu   -0.00270    0.00901    0.01974
 23 Cu    0.01503   -0.09439   -0.09642
 24 Cu   -0.07206    0.01071    0.00075
 25 Cu    0.06661    0.00004    0.00913
 26 Cu   -0.01388   -0.01733    0.01153
 27 Cu    0.08543    0.02216   -0.07651
 28 Cu    0.00827    0.00232    0.10904
 29 Cu   -0.01035   -0.00068    0.02368
 30 Cu   -0.00685   -0.00867   -0.00411
 31 Cu   -0.01559    0.18094   -0.10767
 32 Cu   -0.03468   -0.07013    0.08100
 33 Cu    0.00634    0.11722   -0.12635
 34 Cu   -0.01275    0.00893   -0.02021
 35 Cu   -0.00190    0.08421   -0.21169
 36 N     0.02690   -0.18325   -0.27586
 37 O     0.16266   -0.02548    0.08059
 38 C    -0.45361   -0.17634   -0.17276
 39 N    -0.08017   -0.14015    0.54420
 40 H     0.07499   -0.27431    0.06019
 41 H    -0.30403   -0.10984   -0.06013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.593176    3.181256   17.606373    ( 0.0000,  0.0000,  0.0000)
  37 O      2.628917    1.988262   20.450964    ( 0.0000,  0.0000,  0.0000)
  38 C      2.836192    1.069020   19.745502    ( 0.0000,  0.0000,  0.0000)
  39 N      3.053513    0.226489   18.868671    ( 0.0000,  0.0000,  0.0000)
  40 H      2.792320   -0.738510   19.029860    ( 0.0000,  0.0000,  0.0000)
  41 H      2.783250    3.395389   18.589090    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:39  -2.18   +inf  -154.105187    3      1      
iter:   2  19:02:45  -3.12  -3.21  -154.105296    2      1      
iter:   3  19:04:50  -3.76  -3.33  -154.104182    3      1      
iter:   4  19:06:57  -3.89  -3.41  -154.100455    3      1      
iter:   5  19:09:04  -4.28  -3.53  -154.100130    3      1      
iter:   6  19:11:10  -4.62  -3.52  -154.099668    3      1      
iter:   7  19:13:17  -4.37  -3.73  -154.099152    3      1      
iter:   8  19:15:24  -5.10  -3.88  -154.098881    2      1      
iter:   9  19:17:30  -5.25  -3.98  -154.099023    2      1      
iter:  10  19:19:37  -5.73  -4.06  -154.098949    2      1      
iter:  11  19:21:43  -6.18  -4.08  -154.098876    2      1      
iter:  12  19:23:50  -5.51  -4.12  -154.098742    3      1      
iter:  13  19:25:56  -6.00  -4.23  -154.098772    2      1      
iter:  14  19:28:03  -6.55  -4.20  -154.098776    2      1      
iter:  15  19:30:08  -5.93  -4.30  -154.098835    3      1      
iter:  16  19:32:12  -6.53  -4.47  -154.098846    2      1      
iter:  17  19:34:15  -6.97  -4.53  -154.098818    2      1      
iter:  18  19:36:18  -6.89  -4.76  -154.098806    2      1      
iter:  19  19:38:22  -7.39  -4.85  -154.098797    2      1      
iter:  20  19:40:25  -6.98  -4.91  -154.098780    2      1      
iter:  21  19:42:29  -7.38  -5.11  -154.098780    2      1      
iter:  22  19:44:32  -8.22  -5.18  -154.098781    2      1      

Converged after 22 iterations.

Dipole moment: (-4.190563, -18.467610, 0.262232) |e|*Ang

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

Kinetic:       -449.815749
Potential:     +327.171064
External:        +0.000000
XC:             -38.149820
Entropy (-ST):   -0.326835
Local:           +6.859140
--------------------------
Free energy:   -154.262199
Extrapolated:  -154.098781

Fermi level: -4.34830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06241    0.22205
  0   208     -4.65714    0.21254
  0   209     -4.65112    0.21196
  0   210     -4.60077    0.20574

  1   207     -4.69030    0.43037
  1   208     -4.46338    0.33762
  1   209     -4.40076    0.27921
  1   210     -4.07426    0.02695



Forces in eV/Ang:
  0 Cu   -0.00795    0.00632    0.04581
  1 Cu   -0.04074    0.00954   -0.16377
  2 Cu    0.02585    0.01819    0.01465
  3 Cu   -0.01313    0.02502   -0.00261
  4 Cu   -0.04300    0.06136   -0.00770
  5 Cu    0.04254   -0.09949   -0.12648
  6 Cu    0.00316    0.00103   -0.00143
  7 Cu    0.02382    0.00616    0.03783
  8 Cu    0.06727   -0.05990   -0.00277
  9 Cu   -0.08284    0.09811   -0.13390
 10 Cu    0.01680    0.00211    0.01077
 11 Cu   -0.03087   -0.05037   -0.01703
 12 Cu    0.08139   -0.03253   -0.01354
 13 Cu    0.00690    0.09867    0.00316
 14 Cu   -0.00717   -0.01807    0.04244
 15 Cu   -0.01626    0.04845    0.05794
 16 Cu    0.03549    0.06817    0.06758
 17 Cu    0.04606   -0.00493   -0.00986
 18 Cu   -0.00191   -0.01354   -0.00475
 19 Cu    0.09351    0.17468    0.20417
 20 Cu   -0.03150    0.01293    0.04081
 21 Cu    0.11679    0.08104   -0.07310
 22 Cu   -0.00253    0.00885    0.01931
 23 Cu    0.01398   -0.09196   -0.09653
 24 Cu   -0.07208    0.01070    0.00191
 25 Cu    0.06664    0.00002    0.00984
 26 Cu   -0.01333   -0.01750    0.01037
 27 Cu    0.08323    0.02232   -0.07393
 28 Cu    0.00816    0.00228    0.11035
 29 Cu   -0.01041   -0.00069    0.02444
 30 Cu   -0.00600   -0.00798   -0.00720
 31 Cu    0.00899    0.16040   -0.12264
 32 Cu   -0.03470   -0.07019    0.08214
 33 Cu    0.00621    0.11721   -0.12548
 34 Cu   -0.01274    0.00932   -0.02083
 35 Cu   -0.00233    0.11183   -0.23375
 36 N     0.00754   -0.18308   -0.21894
 37 O     0.14703   -0.14386    0.12048
 38 C    -0.37545   -0.21243   -0.18743
 39 N    -0.08992   -0.10430    0.59856
 40 H     0.12548   -0.20529    0.03291
 41 H    -0.30345   -0.11329   -0.04722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.596372    3.180354   17.601344    ( 0.0000,  0.0000,  0.0000)
  37 O      2.589650    1.981763   20.454947    ( 0.0000,  0.0000,  0.0000)
  38 C      2.809763    1.064219   19.751623    ( 0.0000,  0.0000,  0.0000)
  39 N      3.048973    0.221868   18.880596    ( 0.0000,  0.0000,  0.0000)
  40 H      2.770666   -0.740369   19.039094    ( 0.0000,  0.0000,  0.0000)
  41 H      2.785916    3.393304   18.584316    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:49:47  -2.18   +inf  -154.117083    4      1      
iter:   2  19:51:53  -3.11  -3.14  -154.115745    3      1      
iter:   3  19:53:59  -3.76  -3.28  -154.114146    3      1      
iter:   4  19:56:05  -3.87  -3.38  -154.110673    3      1      
iter:   5  19:58:12  -4.32  -3.44  -154.110467    3      1      
iter:   6  20:00:19  -4.51  -3.43  -154.109259    3      1      
iter:   7  20:02:25  -4.32  -3.70  -154.108559    3      1      
iter:   8  20:04:32  -5.16  -3.86  -154.108350    2      1      
iter:   9  20:06:39  -5.01  -3.91  -154.108497    3      1      
iter:  10  20:08:45  -5.39  -4.00  -154.108547    3      1      
iter:  11  20:10:52  -6.09  -4.05  -154.108490    2      1      
iter:  12  20:12:59  -5.74  -4.07  -154.108244    3      1      
iter:  13  20:15:06  -5.98  -4.19  -154.108276    2      1      
iter:  14  20:17:12  -6.06  -4.39  -154.108216    2      1      
iter:  15  20:19:19  -6.14  -4.37  -154.108209    2      1      
iter:  16  20:21:26  -6.31  -4.36  -154.108235    2      1      
iter:  17  20:23:32  -6.52  -4.63  -154.108238    2      1      
iter:  18  20:25:39  -7.53  -4.67  -154.108235    2      1      

Converged after 18 iterations.

Dipole moment: (-4.144049, -18.553473, 0.261324) |e|*Ang

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

Kinetic:       -449.337284
Potential:     +326.759015
External:        +0.000000
XC:             -38.201962
Entropy (-ST):   -0.326595
Local:           +6.835293
--------------------------
Free energy:   -154.271532
Extrapolated:  -154.108235

Fermi level: -4.34855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06287    0.22205
  0   208     -4.65796    0.21259
  0   209     -4.65252    0.21207
  0   210     -4.60212    0.20591

  1   207     -4.69072    0.43039
  1   208     -4.46390    0.33784
  1   209     -4.40084    0.27904
  1   210     -4.07368    0.02674



Forces in eV/Ang:
  0 Cu   -0.00775    0.00626    0.04619
  1 Cu   -0.04073    0.00973   -0.16461
  2 Cu    0.02556    0.01862    0.01293
  3 Cu   -0.01018    0.02447   -0.00097
  4 Cu   -0.04303    0.06154   -0.00724
  5 Cu    0.04255   -0.09953   -0.12727
  6 Cu    0.00283    0.00038   -0.00250
  7 Cu    0.02448    0.00619    0.03421
  8 Cu    0.06740   -0.05985   -0.00242
  9 Cu   -0.08301    0.09800   -0.13453
 10 Cu    0.01648    0.00188    0.00923
 11 Cu   -0.03292   -0.04883   -0.01809
 12 Cu    0.08124   -0.03253   -0.01322
 13 Cu    0.00694    0.09903    0.00317
 14 Cu   -0.00575   -0.01638    0.04217
 15 Cu   -0.02004    0.04763    0.05698
 16 Cu    0.03554    0.06815    0.06758
 17 Cu    0.04635   -0.00469   -0.01017
 18 Cu   -0.00019   -0.01343   -0.00420
 19 Cu    0.09118    0.16786    0.19601
 20 Cu   -0.03163    0.01283    0.04104
 21 Cu    0.11708    0.08089   -0.07331
 22 Cu   -0.00138    0.00933    0.01863
 23 Cu    0.01331   -0.09118   -0.09937
 24 Cu   -0.07212    0.01073    0.00238
 25 Cu    0.06651    0.00007    0.00903
 26 Cu   -0.01449   -0.01704    0.00920
 27 Cu    0.08348    0.02178   -0.08005
 28 Cu    0.00813    0.00229    0.11080
 29 Cu   -0.01081   -0.00069    0.02420
 30 Cu   -0.00706   -0.00933   -0.00641
 31 Cu    0.02890    0.14520   -0.14486
 32 Cu   -0.03467   -0.07024    0.08236
 33 Cu    0.00597    0.11676   -0.12614
 34 Cu   -0.01372    0.00852   -0.02203
 35 Cu   -0.00012    0.13140   -0.25604
 36 N    -0.05048   -0.18138   -0.16179
 37 O     0.19972   -0.23738    0.13561
 38 C    -0.28055   -0.16911   -0.18385
 39 N    -0.06181   -0.14465    0.58568
 40 H     0.15014   -0.15563    0.00723
 41 H    -0.30427   -0.12166   -0.03920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.599464    3.178372   17.595588    ( 0.0000,  0.0000,  0.0000)
  37 O      2.550761    1.972894   20.457942    ( 0.0000,  0.0000,  0.0000)
  38 C      2.781955    1.059253   19.755581    ( 0.0000,  0.0000,  0.0000)
  39 N      3.043523    0.214998   18.893755    ( 0.0000,  0.0000,  0.0000)
  40 H      2.749503   -0.742745   19.047862    ( 0.0000,  0.0000,  0.0000)
  41 H      2.784310    3.389300   18.578346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:41:35  -2.16   +inf  -154.133180    4      1      
iter:   2  20:43:40  -3.09  -3.00  -154.127703    3      1      
iter:   3  20:45:46  -3.71  -3.16  -154.124401    3      1      
iter:   4  20:47:52  -3.77  -3.29  -154.119550    4      1      
iter:   5  20:49:59  -4.39  -3.39  -154.119498    3      1      
iter:   6  20:52:06  -4.76  -3.37  -154.118920    3      1      
iter:   7  20:54:12  -4.10  -3.57  -154.117118    3      1      
iter:   8  20:56:19  -4.92  -3.77  -154.116772    2      1      
iter:   9  20:58:26  -4.78  -3.80  -154.116476    3      1      
iter:  10  21:00:33  -4.89  -3.94  -154.116765    3      1      
iter:  11  21:02:39  -5.75  -3.95  -154.116712    3      1      
iter:  12  21:04:46  -5.76  -3.97  -154.116511    2      1      
iter:  13  21:06:53  -6.02  -4.03  -154.116517    3      1      
iter:  14  21:08:59  -6.05  -4.08  -154.116400    3      1      
iter:  15  21:11:05  -5.84  -4.35  -154.116317    2      1      
iter:  16  21:13:11  -5.73  -4.33  -154.116314    2      1      
iter:  17  21:15:16  -6.51  -4.28  -154.116306    2      1      
iter:  18  21:17:21  -6.67  -4.30  -154.116301    2      1      
iter:  19  21:19:25  -6.69  -4.35  -154.116303    2      1      
iter:  20  21:21:28  -6.59  -4.43  -154.116307    2      1      
iter:  21  21:23:32  -7.05  -4.65  -154.116306    2      1      
iter:  22  21:25:35  -7.60  -4.82  -154.116303    2      1      

Converged after 22 iterations.

Dipole moment: (-4.078778, -18.672624, 0.260576) |e|*Ang

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

Kinetic:       -449.112778
Potential:     +326.621057
External:        +0.000000
XC:             -38.273988
Entropy (-ST):   -0.326332
Local:           +6.812572
--------------------------
Free energy:   -154.279469
Extrapolated:  -154.116303

Fermi level: -4.34987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06490    0.22205
  0   208     -4.65933    0.21259
  0   209     -4.65458    0.21215
  0   210     -4.60387    0.20598

  1   207     -4.69233    0.43043
  1   208     -4.46497    0.33764
  1   209     -4.40215    0.27903
  1   210     -4.07428    0.02656



Forces in eV/Ang:
  0 Cu   -0.00785    0.00652    0.04496
  1 Cu   -0.04112    0.00934   -0.16449
  2 Cu    0.02477    0.01785    0.01343
  3 Cu   -0.01071    0.02536   -0.00063
  4 Cu   -0.04283    0.06130   -0.00863
  5 Cu    0.04220   -0.09962   -0.12746
  6 Cu    0.00293    0.00060   -0.00143
  7 Cu    0.02543    0.00568    0.03657
  8 Cu    0.06753   -0.05972   -0.00362
  9 Cu   -0.08283    0.09823   -0.13481
 10 Cu    0.01626    0.00194    0.00998
 11 Cu   -0.02895   -0.04672   -0.01717
 12 Cu    0.08132   -0.03251   -0.01421
 13 Cu    0.00714    0.09828    0.00279
 14 Cu   -0.00644   -0.01908    0.03866
 15 Cu   -0.01715    0.04226    0.05833
 16 Cu    0.03538    0.06809    0.06650
 17 Cu    0.04603   -0.00464   -0.01012
 18 Cu   -0.00287   -0.01263   -0.00622
 19 Cu    0.07619    0.15782    0.18279
 20 Cu   -0.03149    0.01292    0.03957
 21 Cu    0.11671    0.08138   -0.07381
 22 Cu   -0.00208    0.00877    0.01933
 23 Cu    0.01059   -0.08789   -0.09426
 24 Cu   -0.07217    0.01065    0.00066
 25 Cu    0.06669   -0.00000    0.00886
 26 Cu   -0.01289   -0.01719    0.00931
 27 Cu    0.08045    0.02201   -0.07287
 28 Cu    0.00808    0.00204    0.10961
 29 Cu   -0.01013   -0.00076    0.02356
 30 Cu   -0.00442   -0.00775   -0.00990
 31 Cu    0.06322    0.11824   -0.16035
 32 Cu   -0.03495   -0.07015    0.08098
 33 Cu    0.00610    0.11751   -0.12650
 34 Cu   -0.01300    0.00993   -0.02145
 35 Cu   -0.00191    0.15791   -0.27287
 36 N    -0.15941   -0.17663   -0.14090
 37 O     0.28530   -0.18101    0.20396
 38 C    -0.14948   -0.24120   -0.19616
 39 N     0.04792   -0.04096    0.52342
 40 H     0.12197   -0.18588   -0.00274
 41 H    -0.28691   -0.12068    0.02158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.601910    3.174670   17.589277    ( 0.0000,  0.0000,  0.0000)
  37 O      2.512212    1.962793   20.461403    ( 0.0000,  0.0000,  0.0000)
  38 C      2.752006    1.054364   19.757493    ( 0.0000,  0.0000,  0.0000)
  39 N      3.038111    0.208386   18.907938    ( 0.0000,  0.0000,  0.0000)
  40 H      2.727113   -0.746610   19.055727    ( 0.0000,  0.0000,  0.0000)
  41 H      2.779322    3.383642   18.571842    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:30:51  -2.14   +inf  -154.140979    4      1      
iter:   2  21:32:56  -3.05  -2.94  -154.131575    3      1      
iter:   3  21:35:02  -3.66  -3.14  -154.127685    3      1      
iter:   4  21:37:09  -3.74  -3.28  -154.122384    4      1      
iter:   5  21:39:15  -4.34  -3.37  -154.122290    3      1      
iter:   6  21:41:22  -4.65  -3.36  -154.121455    3      1      
iter:   7  21:43:28  -4.10  -3.56  -154.119777    3      1      
iter:   8  21:45:35  -4.91  -3.75  -154.119432    2      1      
iter:   9  21:47:41  -4.70  -3.78  -154.119233    3      1      
iter:  10  21:49:48  -4.94  -3.92  -154.119464    3      1      
iter:  11  21:51:54  -5.74  -3.94  -154.119390    3      1      
iter:  12  21:54:01  -5.82  -3.96  -154.119146    2      1      
iter:  13  21:56:07  -6.11  -4.03  -154.119109    2      1      
iter:  14  21:58:13  -6.20  -4.09  -154.119034    3      1      
iter:  15  22:00:20  -5.72  -4.29  -154.118951    2      1      
iter:  16  22:02:26  -5.67  -4.28  -154.118970    2      1      
iter:  17  22:04:33  -6.39  -4.25  -154.118964    2      1      
iter:  18  22:06:36  -6.83  -4.30  -154.118965    2      1      
iter:  19  22:08:40  -6.37  -4.33  -154.118973    2      1      
iter:  20  22:10:43  -6.44  -4.52  -154.118950    2      1      
iter:  21  22:12:46  -6.57  -4.54  -154.118959    2      1      
iter:  22  22:14:50  -6.48  -4.58  -154.118988    2      1      
iter:  23  22:16:53  -7.04  -4.64  -154.118985    2      1      
iter:  24  22:18:56  -7.56  -4.81  -154.118986    2      1      

Converged after 24 iterations.

Dipole moment: (-4.021199, -18.781722, 0.256094) |e|*Ang

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

Kinetic:       -448.885663
Potential:     +326.461179
External:        +0.000000
XC:             -38.350111
Entropy (-ST):   -0.326006
Local:           +6.818612
--------------------------
Free energy:   -154.281989
Extrapolated:  -154.118986

Fermi level: -4.35402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.06967    0.22205
  0   208     -4.66340    0.21259
  0   209     -4.65912    0.21218
  0   210     -4.60820    0.20600

  1   207     -4.69676    0.43047
  1   208     -4.46856    0.33719
  1   209     -4.40644    0.27917
  1   210     -4.07747    0.02632



Forces in eV/Ang:
  0 Cu   -0.00789    0.00650    0.04673
  1 Cu   -0.04125    0.00927   -0.16245
  2 Cu    0.02415    0.01721    0.01298
  3 Cu   -0.01402    0.02417   -0.00290
  4 Cu   -0.04265    0.06141   -0.00743
  5 Cu    0.04217   -0.09958   -0.12535
  6 Cu    0.00283    0.00060   -0.00158
  7 Cu    0.02578    0.00432    0.03793
  8 Cu    0.06754   -0.05965   -0.00189
  9 Cu   -0.08282    0.09826   -0.13314
 10 Cu    0.01594    0.00197    0.01023
 11 Cu   -0.02761   -0.04548   -0.01871
 12 Cu    0.08126   -0.03255   -0.01231
 13 Cu    0.00729    0.09810    0.00452
 14 Cu   -0.00650   -0.02154    0.03272
 15 Cu   -0.01496    0.03603    0.05441
 16 Cu    0.03541    0.06817    0.06789
 17 Cu    0.04602   -0.00436   -0.00808
 18 Cu   -0.00423   -0.01105   -0.00936
 19 Cu    0.05248    0.14386    0.15991
 20 Cu   -0.03149    0.01289    0.04097
 21 Cu    0.11671    0.08142   -0.07179
 22 Cu   -0.00203    0.00860    0.01913
 23 Cu    0.01013   -0.08531   -0.09171
 24 Cu   -0.07209    0.01043    0.00206
 25 Cu    0.06669    0.00001    0.01061
 26 Cu   -0.01206   -0.01737    0.00842
 27 Cu    0.08078    0.02073   -0.06687
 28 Cu    0.00785    0.00216    0.11113
 29 Cu   -0.01011   -0.00069    0.02501
 30 Cu   -0.00286   -0.00614   -0.01461
 31 Cu    0.10262    0.09202   -0.18012
 32 Cu   -0.03500   -0.07019    0.08249
 33 Cu    0.00609    0.11746   -0.12453
 34 Cu   -0.01293    0.01006   -0.02166
 35 Cu   -0.00302    0.17667   -0.28401
 36 N    -0.25732   -0.12466   -0.13117
 37 O     0.20987    0.00181    0.24454
 38 C    -0.07802   -0.25567   -0.13080
 39 N     0.10767   -0.07249    0.37404
 40 H     0.10392   -0.12834   -0.03014
 41 H    -0.26740   -0.11483    0.09099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.603264    3.171862   17.584609    ( 0.0000,  0.0000,  0.0000)
  37 O      2.473283    1.955271   20.466689    ( 0.0000,  0.0000,  0.0000)
  38 C      2.723799    1.050205   19.761134    ( 0.0000,  0.0000,  0.0000)
  39 N      3.034402    0.203293   18.920432    ( 0.0000,  0.0000,  0.0000)
  40 H      2.704488   -0.749270   19.063050    ( 0.0000,  0.0000,  0.0000)
  41 H      2.778017    3.379592   18.567296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:24:11  -2.17   +inf  -154.122302    3      1      
iter:   2  22:26:16  -3.10  -3.25  -154.122750    3      1      
iter:   3  22:28:23  -3.73  -3.33  -154.121332    3      1      
iter:   4  22:30:29  -3.85  -3.39  -154.118595    3      1      
iter:   5  22:32:36  -4.19  -3.45  -154.118399    3      1      
iter:   6  22:34:42  -4.35  -3.43  -154.116383    3      1      
iter:   7  22:36:49  -4.43  -3.74  -154.116189    3      1      
iter:   8  22:38:56  -4.85  -3.86  -154.116185    3      1      
iter:   9  22:41:02  -5.22  -3.95  -154.116309    2      1      
iter:  10  22:43:09  -5.75  -3.95  -154.116030    3      1      
iter:  11  22:45:15  -5.49  -4.11  -154.115931    3      1      
iter:  12  22:47:22  -5.75  -4.24  -154.115942    3      1      
iter:  13  22:49:28  -6.44  -4.30  -154.115953    2      1      
iter:  14  22:51:35  -5.67  -4.27  -154.116011    3      1      
iter:  15  22:53:40  -6.74  -4.76  -154.115995    2      1      
iter:  16  22:55:47  -7.33  -4.81  -154.115975    2      1      
iter:  17  22:57:50  -7.55  -4.87  -154.115969    2      1      

Converged after 17 iterations.

Dipole moment: (-3.979665, -18.862275, 0.252876) |e|*Ang

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

Kinetic:       -448.859917
Potential:     +326.384459
External:        +0.000000
XC:             -38.322477
Entropy (-ST):   -0.325799
Local:           +6.844865
--------------------------
Free energy:   -154.278868
Extrapolated:  -154.115969

Fermi level: -4.35737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07325    0.22205
  0   208     -4.66728    0.21263
  0   209     -4.66345    0.21228
  0   210     -4.61236    0.20613

  1   207     -4.70031    0.43049
  1   208     -4.47172    0.33704
  1   209     -4.40960    0.27898
  1   210     -4.07998    0.02611



Forces in eV/Ang:
  0 Cu   -0.00763    0.00656    0.04599
  1 Cu   -0.04108    0.00990   -0.16364
  2 Cu    0.02428    0.01824    0.01128
  3 Cu   -0.01142    0.02599    0.00098
  4 Cu   -0.04273    0.06151   -0.00784
  5 Cu    0.04239   -0.09987   -0.12656
  6 Cu    0.00269   -0.00062   -0.00231
  7 Cu    0.02657    0.00381    0.03645
  8 Cu    0.06748   -0.05977   -0.00264
  9 Cu   -0.08297    0.09822   -0.13446
 10 Cu    0.01626    0.00254    0.00859
 11 Cu   -0.02745   -0.04473   -0.01875
 12 Cu    0.08126   -0.03233   -0.01291
 13 Cu    0.00717    0.09878    0.00394
 14 Cu   -0.00516   -0.02019    0.03302
 15 Cu   -0.01759    0.03651    0.05594
 16 Cu    0.03563    0.06818    0.06729
 17 Cu    0.04614   -0.00460   -0.00893
 18 Cu   -0.00317   -0.01208   -0.00900
 19 Cu    0.03963    0.13083    0.14772
 20 Cu   -0.03146    0.01280    0.04021
 21 Cu    0.11693    0.08118   -0.07294
 22 Cu   -0.00139    0.00971    0.01947
 23 Cu    0.00969   -0.08536   -0.09276
 24 Cu   -0.07235    0.01054    0.00119
 25 Cu    0.06665    0.00033    0.00916
 26 Cu   -0.01355   -0.01659    0.00831
 27 Cu    0.08037    0.02175   -0.07134
 28 Cu    0.00772    0.00217    0.11072
 29 Cu   -0.01048   -0.00088    0.02403
 30 Cu   -0.00362   -0.00875   -0.01463
 31 Cu    0.12383    0.07485   -0.20241
 32 Cu   -0.03497   -0.07052    0.08161
 33 Cu    0.00597    0.11703   -0.12616
 34 Cu   -0.01408    0.00998   -0.02257
 35 Cu   -0.00295    0.18195   -0.29487
 36 N    -0.28422   -0.07516   -0.11924
 37 O     0.21167    0.05582    0.19174
 38 C    -0.02551   -0.19975   -0.06896
 39 N     0.10520   -0.07828    0.42421
 40 H     0.14602   -0.01616   -0.06262
 41 H    -0.26392   -0.11603    0.11968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.603556    3.168850   17.579026    ( 0.0000,  0.0000,  0.0000)
  37 O      2.434229    1.948102   20.471525    ( 0.0000,  0.0000,  0.0000)
  38 C      2.695201    1.046200   19.764609    ( 0.0000,  0.0000,  0.0000)
  39 N      3.029639    0.197902   18.934240    ( 0.0000,  0.0000,  0.0000)
  40 H      2.682157   -0.750452   19.069682    ( 0.0000,  0.0000,  0.0000)
  41 H      2.775207    3.374832   18.562699    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:05  -2.16   +inf  -154.124170    4      1      
iter:   2  23:05:10  -3.08  -3.18  -154.124024    3      1      
iter:   3  23:07:16  -3.71  -3.30  -154.122801    3      1      
iter:   4  23:09:22  -3.82  -3.38  -154.119563    3      1      
iter:   5  23:11:29  -4.15  -3.43  -154.119315    3      1      
iter:   6  23:13:35  -4.38  -3.42  -154.117531    3      1      
iter:   7  23:15:42  -4.41  -3.76  -154.117411    3      1      
iter:   8  23:17:49  -4.79  -3.87  -154.117121    2      1      
iter:   9  23:19:55  -5.13  -4.03  -154.117230    3      1      
iter:  10  23:22:02  -6.16  -4.12  -154.117166    2      1      
iter:  11  23:24:08  -6.30  -4.12  -154.117107    2      1      
iter:  12  23:26:15  -4.89  -4.13  -154.117323    3      1      
iter:  13  23:28:21  -5.92  -4.27  -154.117264    2      1      
iter:  14  23:30:28  -6.43  -4.30  -154.117142    2      1      
iter:  15  23:32:31  -6.32  -4.40  -154.117079    2      1      
iter:  16  23:34:35  -5.96  -4.46  -154.117033    2      1      
iter:  17  23:36:38  -5.73  -4.54  -154.117059    2      1      
iter:  18  23:38:42  -6.78  -4.67  -154.117037    2      1      
iter:  19  23:40:45  -6.70  -4.83  -154.117037    2      1      
iter:  20  23:42:49  -7.24  -4.89  -154.117037    2      1      
iter:  21  23:44:52  -7.99  -5.13  -154.117036    2      1      

Converged after 21 iterations.

Dipole moment: (-3.938101, -18.940721, 0.247677) |e|*Ang

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

Kinetic:       -448.787109
Potential:     +326.286530
External:        +0.000000
XC:             -38.317811
Entropy (-ST):   -0.325583
Local:           +6.864145
--------------------------
Free energy:   -154.279828
Extrapolated:  -154.117036

Fermi level: -4.36254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.07908    0.22205
  0   208     -4.67268    0.21266
  0   209     -4.66935    0.21235
  0   210     -4.61826    0.20623

  1   207     -4.70577    0.43053
  1   208     -4.47672    0.33689
  1   209     -4.41465    0.27884
  1   210     -4.08442    0.02593



Forces in eV/Ang:
  0 Cu   -0.00778    0.00643    0.04712
  1 Cu   -0.04147    0.00923   -0.16304
  2 Cu    0.02345    0.01710    0.01123
  3 Cu   -0.01364    0.02394   -0.00306
  4 Cu   -0.04272    0.06145   -0.00702
  5 Cu    0.04209   -0.09966   -0.12640
  6 Cu    0.00249   -0.00007   -0.00211
  7 Cu    0.02552    0.00343    0.03519
  8 Cu    0.06760   -0.05957   -0.00156
  9 Cu   -0.08291    0.09834   -0.13397
 10 Cu    0.01535    0.00200    0.00890
 11 Cu   -0.02646   -0.04354   -0.02106
 12 Cu    0.08133   -0.03264   -0.01159
 13 Cu    0.00744    0.09792    0.00411
 14 Cu   -0.00587   -0.02241    0.02928
 15 Cu   -0.01445    0.03092    0.05083
 16 Cu    0.03546    0.06816    0.06807
 17 Cu    0.04604   -0.00407   -0.00865
 18 Cu   -0.00493   -0.01069   -0.01068
 19 Cu    0.01625    0.11531    0.12463
 20 Cu   -0.03151    0.01304    0.04107
 21 Cu    0.11683    0.08161   -0.07263
 22 Cu   -0.00173    0.00878    0.01940
 23 Cu    0.00872   -0.08171   -0.09103
 24 Cu   -0.07229    0.01033    0.00219
 25 Cu    0.06678   -0.00008    0.00944
 26 Cu   -0.01181   -0.01681    0.00755
 27 Cu    0.07848    0.02085   -0.06688
 28 Cu    0.00784    0.00208    0.11148
 29 Cu   -0.01002   -0.00055    0.02399
 30 Cu   -0.00160   -0.00634   -0.01650
 31 Cu    0.15104    0.05505   -0.21688
 32 Cu   -0.03502   -0.07017    0.08250
 33 Cu    0.00606    0.11754   -0.12560
 34 Cu   -0.01296    0.01069   -0.02251
 35 Cu   -0.00256    0.19685   -0.30547
 36 N    -0.26982   -0.03348   -0.04162
 37 O    -0.00172    0.08787    0.12741
 38 C    -0.03331   -0.15697    0.00797
 39 N     0.06449   -0.02844    0.44695
 40 H     0.17867   -0.00148   -0.08473
 41 H    -0.26007   -0.12437    0.12492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.602505    3.165378   17.573456    ( 0.0000,  0.0000,  0.0000)
  37 O      2.394894    1.941223   20.473859    ( 0.0000,  0.0000,  0.0000)
  38 C      2.666722    1.041447   19.766184    ( 0.0000,  0.0000,  0.0000)
  39 N      3.025239    0.190705   18.950232    ( 0.0000,  0.0000,  0.0000)
  40 H      2.663533   -0.753385   19.074322    ( 0.0000,  0.0000,  0.0000)
  41 H      2.763964    3.366454   18.558521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:07  -2.13   +inf  -154.140388    4      1      
iter:   2  23:52:12  -3.04  -3.06  -154.136914    3      1      
iter:   3  23:54:19  -3.65  -3.22  -154.134492    3      1      
iter:   4  23:56:25  -3.78  -3.32  -154.131180    3      1      
iter:   5  23:58:32  -4.22  -3.39  -154.131038    3      1      
iter:   6  00:00:39  -4.35  -3.36  -154.129060    3      1      
iter:   7  00:02:45  -4.25  -3.67  -154.128597    3      1      
iter:   8  00:04:52  -5.10  -3.81  -154.128246    2      1      
iter:   9  00:06:58  -4.79  -3.84  -154.128207    3      1      
iter:  10  00:09:05  -5.35  -3.98  -154.128197    3      1      
iter:  11  00:11:11  -6.04  -4.04  -154.128177    2      1      
iter:  12  00:13:18  -5.54  -4.05  -154.128044    2      1      
iter:  13  00:15:23  -5.86  -4.16  -154.128148    3      1      
iter:  14  00:17:28  -6.50  -4.18  -154.128071    2      1      
iter:  15  00:19:34  -6.00  -4.38  -154.128027    3      1      
iter:  16  00:21:37  -6.15  -4.38  -154.128030    2      1      
iter:  17  00:23:40  -6.82  -4.48  -154.128023    2      1      
iter:  18  00:25:44  -7.41  -4.54  -154.128019    2      1      

Converged after 18 iterations.

Dipole moment: (-3.888069, -19.034984, 0.239291) |e|*Ang

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

Kinetic:       -448.317854
Potential:     +325.886310
External:        +0.000000
XC:             -38.381871
Entropy (-ST):   -0.325465
Local:           +6.848130
--------------------------
Free energy:   -154.290751
Extrapolated:  -154.128019

Fermi level: -4.37147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.08888    0.22205
  0   208     -4.68239    0.21273
  0   209     -4.67938    0.21245
  0   210     -4.62846    0.20642

  1   207     -4.71508    0.43059
  1   208     -4.48543    0.33672
  1   209     -4.42326    0.27852
  1   210     -4.09303    0.02586



Forces in eV/Ang:
  0 Cu   -0.00777    0.00653    0.04411
  1 Cu   -0.04145    0.00958   -0.16377
  2 Cu    0.02272    0.01699    0.01170
  3 Cu   -0.01142    0.02424   -0.00040
  4 Cu   -0.04264    0.06152   -0.01009
  5 Cu    0.04228   -0.09989   -0.12720
  6 Cu    0.00213   -0.00098   -0.00130
  7 Cu    0.02867    0.00292    0.03577
  8 Cu    0.06776   -0.05959   -0.00475
  9 Cu   -0.08289    0.09837   -0.13482
 10 Cu    0.01459    0.00206    0.00976
 11 Cu   -0.02493   -0.03961   -0.02099
 12 Cu    0.08140   -0.03258   -0.01446
 13 Cu    0.00766    0.09808    0.00363
 14 Cu   -0.00486   -0.02192    0.02815
 15 Cu   -0.01801    0.02751    0.04758
 16 Cu    0.03553    0.06816    0.06502
 17 Cu    0.04610   -0.00397   -0.00903
 18 Cu   -0.00411   -0.01015   -0.00974
 19 Cu   -0.01475    0.09226    0.09842
 20 Cu   -0.03159    0.01307    0.03806
 21 Cu    0.11700    0.08163   -0.07331
 22 Cu   -0.00098    0.00904    0.01980
 23 Cu    0.00826   -0.08155   -0.08813
 24 Cu   -0.07241    0.01028   -0.00074
 25 Cu    0.06666    0.00008    0.00838
 26 Cu   -0.01218   -0.01605    0.00798
 27 Cu    0.07899    0.01921   -0.06659
 28 Cu    0.00767    0.00196    0.10868
 29 Cu   -0.01012   -0.00068    0.02290
 30 Cu   -0.00184   -0.00695   -0.01603
 31 Cu    0.17019    0.04048   -0.22754
 32 Cu   -0.03516   -0.07025    0.07955
 33 Cu    0.00593    0.11727   -0.12681
 34 Cu   -0.01321    0.01015   -0.02154
 35 Cu   -0.00081    0.20384   -0.30749
 36 N    -0.24020    0.02049   -0.01410
 37 O    -0.03480   -0.00883   -0.03033
 38 C    -0.05294   -0.03466    0.17448
 39 N     0.10146    0.01612    0.33139
 40 H     0.18391   -0.04429   -0.09032
 41 H    -0.22790   -0.11882    0.17704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.601165    3.162406   17.569126    ( 0.0000,  0.0000,  0.0000)
  37 O      2.355479    1.934585   20.475408    ( 0.0000,  0.0000,  0.0000)
  38 C      2.638428    1.037639   19.768890    ( 0.0000,  0.0000,  0.0000)
  39 N      3.022295    0.184924   18.965930    ( 0.0000,  0.0000,  0.0000)
  40 H      2.646296   -0.757001   19.077941    ( 0.0000,  0.0000,  0.0000)
  41 H      2.752669    3.358041   18.556274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:04  -2.14   +inf  -154.144863    4      1      
iter:   2  00:39:09  -3.05  -3.32  -154.146798    2      1      
iter:   3  00:41:15  -3.67  -3.36  -154.146266    3      1      
iter:   4  00:43:22  -3.71  -3.40  -154.141635    3      1      
iter:   5  00:45:28  -4.09  -3.60  -154.141431    3      1      
iter:   6  00:47:35  -4.53  -3.59  -154.140631    3      1      
iter:   7  00:49:42  -4.41  -3.73  -154.140716    3      1      
iter:   8  00:51:48  -5.31  -3.93  -154.140407    3      1      
iter:   9  00:53:55  -4.82  -3.98  -154.140458    3      1      
iter:  10  00:56:02  -5.29  -4.04  -154.140528    3      1      
iter:  11  00:58:08  -6.20  -4.09  -154.140479    2      1      
iter:  12  01:00:15  -5.51  -4.12  -154.140195    3      1      
iter:  13  01:02:21  -5.42  -4.31  -154.140227    2      1      
iter:  14  01:04:28  -6.05  -4.40  -154.140251    2      1      
iter:  15  01:06:34  -6.69  -4.43  -154.140253    2      1      
iter:  16  01:08:41  -6.05  -4.45  -154.140192    2      1      
iter:  17  01:10:47  -6.81  -4.77  -154.140198    2      1      
iter:  18  01:12:53  -6.83  -4.79  -154.140205    2      1      
iter:  19  01:14:57  -6.83  -4.91  -154.140207    2      1      
iter:  20  01:17:00  -7.06  -5.07  -154.140203    2      1      
iter:  21  01:19:03  -7.63  -5.21  -154.140204    2      1      

Converged after 21 iterations.

Dipole moment: (-3.851010, -19.107684, 0.232863) |e|*Ang

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

Kinetic:       -448.653385
Potential:     +326.207165
External:        +0.000000
XC:             -38.344273
Entropy (-ST):   -0.325298
Local:           +6.812939
--------------------------
Free energy:   -154.302853
Extrapolated:  -154.140204

Fermi level: -4.37804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.09681    0.22205
  0   208     -4.68906    0.21274
  0   209     -4.68616    0.21247
  0   210     -4.63552    0.20649

  1   207     -4.72216    0.43065
  1   208     -4.49146    0.33627
  1   209     -4.42966    0.27834
  1   210     -4.09951    0.02583



Forces in eV/Ang:
  0 Cu   -0.00766    0.00673    0.04661
  1 Cu   -0.04161    0.00997   -0.16204
  2 Cu    0.02210    0.01626    0.00995
  3 Cu   -0.01580    0.02048   -0.00532
  4 Cu   -0.04242    0.06152   -0.00777
  5 Cu    0.04257   -0.10024   -0.12571
  6 Cu    0.00207   -0.00113   -0.00186
  7 Cu    0.02232    0.00161    0.03391
  8 Cu    0.06780   -0.05958   -0.00233
  9 Cu   -0.08281    0.09848   -0.13389
 10 Cu    0.01427    0.00240    0.00888
 11 Cu   -0.02504   -0.04071   -0.02253
 12 Cu    0.08143   -0.03240   -0.01180
 13 Cu    0.00739    0.09799    0.00452
 14 Cu   -0.00482   -0.02391    0.02333
 15 Cu   -0.01106    0.02387    0.04272
 16 Cu    0.03565    0.06822    0.06765
 17 Cu    0.04567   -0.00408   -0.00808
 18 Cu   -0.00551   -0.00932   -0.01383
 19 Cu   -0.03765    0.07490    0.07173
 20 Cu   -0.03151    0.01299    0.04032
 21 Cu    0.11690    0.08140   -0.07265
 22 Cu   -0.00157    0.00907    0.02010
 23 Cu    0.00768   -0.07525   -0.08686
 24 Cu   -0.07257    0.01025    0.00140
 25 Cu    0.06716    0.00031    0.00929
 26 Cu   -0.01148   -0.01595    0.00784
 27 Cu    0.07461    0.02032   -0.06010
 28 Cu    0.00731    0.00189    0.11123
 29 Cu   -0.00990   -0.00062    0.02341
 30 Cu   -0.00032   -0.00595   -0.01882
 31 Cu    0.18905    0.02541   -0.23237
 32 Cu   -0.03536   -0.07054    0.08186
 33 Cu    0.00605    0.11742   -0.12606
 34 Cu   -0.01244    0.01069   -0.02168
 35 Cu    0.00089    0.21018   -0.30987
 36 N    -0.22082    0.06632    0.05565
 37 O    -0.09920   -0.09340    0.01255
 38 C    -0.06428   -0.10712    0.19453
 39 N     0.08052    0.07444    0.40370
 40 H     0.20018    0.00463   -0.11037
 41 H    -0.19466   -0.11035    0.19831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.598792    3.160494   17.565402    ( 0.0000,  0.0000,  0.0000)
  37 O      2.317571    1.926865   20.485573    ( 0.0000,  0.0000,  0.0000)
  38 C      2.609850    1.033290   19.777255    ( 0.0000,  0.0000,  0.0000)
  39 N      3.011695    0.187608   18.986700    ( 0.0000,  0.0000,  0.0000)
  40 H      2.630509   -0.753167   19.078777    ( 0.0000,  0.0000,  0.0000)
  41 H      2.753441    3.354883   18.554849    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.07   +inf  -154.181507    4      1      
iter:   2  01:26:24  -2.99  -2.88  -154.168028    3      1      
iter:   3  01:28:30  -3.62  -3.07  -154.161604    3      1      
iter:   4  01:30:37  -3.51  -3.19  -154.153051    4      1      
iter:   5  01:32:43  -4.17  -3.27  -154.152963    3      1      
iter:   6  01:34:50  -4.71  -3.26  -154.150836    3      1      
iter:   7  01:36:56  -4.06  -3.48  -154.148125    3      1      
iter:   8  01:39:03  -4.75  -3.63  -154.147600    3      1      
iter:   9  01:41:09  -4.74  -3.67  -154.147173    3      1      
iter:  10  01:43:16  -5.10  -3.86  -154.147054    3      1      
iter:  11  01:45:22  -5.61  -3.96  -154.147036    2      1      
iter:  12  01:47:29  -5.31  -3.96  -154.147213    3      1      
iter:  13  01:49:35  -5.45  -3.94  -154.147358    3      1      
iter:  14  01:51:41  -6.15  -4.07  -154.147299    2      1      
iter:  15  01:53:48  -5.74  -4.15  -154.147064    3      1      
iter:  16  01:55:54  -5.97  -4.28  -154.147016    2      1      
iter:  17  01:58:01  -6.74  -4.31  -154.147042    2      1      
iter:  18  02:00:07  -5.52  -4.29  -154.146964    3      1      
iter:  19  02:02:12  -6.26  -4.33  -154.146963    2      1      
iter:  20  02:04:15  -6.22  -4.43  -154.146971    3      1      
iter:  21  02:06:18  -6.80  -4.66  -154.146978    2      1      
iter:  22  02:08:22  -7.08  -4.64  -154.146984    2      1      
iter:  23  02:10:25  -6.79  -4.68  -154.146999    2      1      
iter:  24  02:12:28  -7.00  -4.87  -154.147005    2      1      
iter:  25  02:14:32  -7.13  -4.85  -154.147009    2      1      
iter:  26  02:16:35  -7.70  -4.88  -154.147007    2      1      

Converged after 26 iterations.

Dipole moment: (-3.870142, -19.075245, 0.214320) |e|*Ang

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

Kinetic:       -447.872152
Potential:     +325.580370
External:        +0.000000
XC:             -38.492368
Entropy (-ST):   -0.325040
Local:           +6.799663
--------------------------
Free energy:   -154.309527
Extrapolated:  -154.147007

Fermi level: -4.39764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.11694    0.22206
  0   208     -4.70907    0.21277
  0   209     -4.70653    0.21254
  0   210     -4.65660    0.20671

  1   207     -4.74224    0.43072
  1   208     -4.51148    0.33661
  1   209     -4.44876    0.27782
  1   210     -4.11852    0.02569



Forces in eV/Ang:
  0 Cu   -0.00757    0.00643    0.04717
  1 Cu   -0.04167    0.01002   -0.16168
  2 Cu    0.02182    0.01652    0.00912
  3 Cu   -0.01569    0.01911   -0.00778
  4 Cu   -0.04266    0.06168   -0.00725
  5 Cu    0.04262   -0.10024   -0.12579
  6 Cu    0.00200   -0.00203   -0.00322
  7 Cu    0.02165    0.00100    0.03099
  8 Cu    0.06796   -0.05946   -0.00193
  9 Cu   -0.08287    0.09843   -0.13332
 10 Cu    0.01292    0.00207    0.00660
 11 Cu   -0.02575   -0.03944   -0.02333
 12 Cu    0.08162   -0.03261   -0.01116
 13 Cu    0.00753    0.09806    0.00537
 14 Cu   -0.00487   -0.02303    0.01982
 15 Cu   -0.01123    0.02157    0.02940
 16 Cu    0.03578    0.06816    0.06789
 17 Cu    0.04582   -0.00362   -0.00781
 18 Cu   -0.00550   -0.00902   -0.01557
 19 Cu   -0.06060    0.05567    0.05044
 20 Cu   -0.03176    0.01332    0.04087
 21 Cu    0.11719    0.08126   -0.07218
 22 Cu   -0.00044    0.00886    0.01845
 23 Cu    0.00715   -0.07161   -0.08569
 24 Cu   -0.07277    0.01020    0.00217
 25 Cu    0.06713    0.00032    0.00918
 26 Cu   -0.01087   -0.01569    0.00551
 27 Cu    0.07273    0.01962   -0.05987
 28 Cu    0.00743    0.00174    0.11145
 29 Cu   -0.01011   -0.00052    0.02380
 30 Cu   -0.00051   -0.00579   -0.01958
 31 Cu    0.19299    0.01828   -0.23776
 32 Cu   -0.03525   -0.07035    0.08211
 33 Cu    0.00584    0.11704   -0.12577
 34 Cu   -0.01234    0.01040   -0.02343
 35 Cu    0.00364    0.21483   -0.31563
 36 N    -0.15261    0.13643    0.21673
 37 O     0.04842   -0.06998   -0.02428
 38 C    -0.17063    0.31378    0.54291
 39 N     0.31116   -0.30141    0.09271
 40 H     0.18770   -0.04297   -0.12556
 41 H    -0.21253   -0.13477    0.10897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.597194    3.159144   17.566664    ( 0.0000,  0.0000,  0.0000)
  37 O      2.278109    1.921051   20.488567    ( 0.0000,  0.0000,  0.0000)
  38 C      2.582490    1.030738   19.781692    ( 0.0000,  0.0000,  0.0000)
  39 N      3.013116    0.182657   19.002856    ( 0.0000,  0.0000,  0.0000)
  40 H      2.616581   -0.756828   19.079622    ( 0.0000,  0.0000,  0.0000)
  41 H      2.742065    3.346504   18.556460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:21:50  -2.14   +inf  -154.153590    3      1      
iter:   2  02:23:56  -3.03  -3.34  -154.155735    3      1      
iter:   3  02:26:01  -3.65  -3.40  -154.156106    2      1      
iter:   4  02:28:08  -4.17  -3.40  -154.156105    2      1      
iter:   5  02:30:14  -4.05  -3.39  -154.152552    3      1      
iter:   6  02:32:21  -4.13  -3.57  -154.151787    3      1      
iter:   7  02:34:27  -4.56  -3.82  -154.151584    3      1      
iter:   8  02:36:34  -4.68  -3.89  -154.151926    3      1      
iter:   9  02:38:40  -4.94  -3.96  -154.151286    3      1      
iter:  10  02:40:47  -4.89  -4.19  -154.151562    3      1      
iter:  11  02:42:53  -5.56  -4.13  -154.151529    2      1      
iter:  12  02:45:00  -5.66  -4.27  -154.151336    3      1      
iter:  13  02:47:06  -6.19  -4.40  -154.151318    2      1      
iter:  14  02:49:10  -6.83  -4.45  -154.151307    2      1      
iter:  15  02:51:13  -6.17  -4.61  -154.151256    2      1      
iter:  16  02:53:17  -6.45  -4.67  -154.151255    2      1      
iter:  17  02:55:20  -6.59  -4.73  -154.151266    2      1      
iter:  18  02:57:23  -7.29  -4.75  -154.151267    2      1      
iter:  19  02:59:27  -6.89  -4.88  -154.151273    2      1      
iter:  20  03:01:30  -7.40  -5.10  -154.151275    2      1      

Converged after 20 iterations.

Dipole moment: (-3.837601, -19.138357, 0.207057) |e|*Ang

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

Kinetic:       -448.453877
Potential:     +326.018750
External:        +0.000000
XC:             -38.364872
Entropy (-ST):   -0.325301
Local:           +6.811375
--------------------------
Free energy:   -154.313925
Extrapolated:  -154.151275

Fermi level: -4.40573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.12619    0.22206
  0   208     -4.71687    0.21275
  0   209     -4.71422    0.21250
  0   210     -4.66495    0.20674

  1   207     -4.75061    0.43075
  1   208     -4.51880    0.33598
  1   209     -4.45680    0.27776
  1   210     -4.12751    0.02591



Forces in eV/Ang:
  0 Cu   -0.00774    0.00632    0.04738
  1 Cu   -0.04177    0.00961   -0.16227
  2 Cu    0.02181    0.01596    0.00881
  3 Cu   -0.01427    0.01861   -0.00503
  4 Cu   -0.04288    0.06145   -0.00696
  5 Cu    0.04243   -0.10004   -0.12672
  6 Cu    0.00155   -0.00148   -0.00273
  7 Cu    0.02055    0.00136    0.03315
  8 Cu    0.06777   -0.05950   -0.00180
  9 Cu   -0.08293    0.09842   -0.13428
 10 Cu    0.01276    0.00184    0.00714
 11 Cu   -0.02412   -0.03786   -0.02100
 12 Cu    0.08183   -0.03271   -0.01098
 13 Cu    0.00804    0.09786    0.00424
 14 Cu   -0.00457   -0.02318    0.02063
 15 Cu   -0.01032    0.02076    0.03096
 16 Cu    0.03596    0.06820    0.06842
 17 Cu    0.04614   -0.00317   -0.00890
 18 Cu   -0.00543   -0.00895   -0.01518
 19 Cu   -0.06225    0.05087    0.04921
 20 Cu   -0.03174    0.01362    0.04088
 21 Cu    0.11751    0.08169   -0.07364
 22 Cu   -0.00098    0.00879    0.01938
 23 Cu    0.00664   -0.06943   -0.08087
 24 Cu   -0.07290    0.01018    0.00194
 25 Cu    0.06680   -0.00015    0.00798
 26 Cu   -0.01147   -0.01516    0.00710
 27 Cu    0.06885    0.02019   -0.05437
 28 Cu    0.00743    0.00178    0.11180
 29 Cu   -0.01009   -0.00036    0.02204
 30 Cu    0.00004   -0.00564   -0.01947
 31 Cu    0.18465    0.01811   -0.22304
 32 Cu   -0.03514   -0.07038    0.08234
 33 Cu    0.00578    0.11704   -0.12752
 34 Cu   -0.01173    0.00986   -0.02190
 35 Cu    0.00378    0.19771   -0.29589
 36 N    -0.14159    0.14299    0.09151
 37 O     0.19690   -0.08194   -0.04813
 38 C     0.03203    0.09818    0.41416
 39 N     0.10628   -0.15464    0.25514
 40 H     0.22150    0.06321   -0.12975
 41 H    -0.18371   -0.10860    0.19769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.594897    3.157899   17.566988    ( 0.0000,  0.0000,  0.0000)
  37 O      2.239661    1.914928   20.497745    ( 0.0000,  0.0000,  0.0000)
  38 C      2.552461    1.029207   19.790873    ( 0.0000,  0.0000,  0.0000)
  39 N      3.006814    0.182984   19.022084    ( 0.0000,  0.0000,  0.0000)
  40 H      2.601185   -0.753844   19.078417    ( 0.0000,  0.0000,  0.0000)
  41 H      2.739821    3.341811   18.558028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:07:07  -2.09   +inf  -154.154847    4      1      
iter:   2  03:09:12  -2.99  -3.20  -154.155720    3      1      
iter:   3  03:11:18  -3.64  -3.31  -154.155370    3      1      
iter:   4  03:13:24  -3.65  -3.34  -154.150670    4      1      
iter:   5  03:15:31  -4.03  -3.42  -154.150487    3      1      
iter:   6  03:17:38  -4.43  -3.42  -154.149165    3      1      
iter:   7  03:19:45  -4.44  -3.71  -154.149076    3      1      
iter:   8  03:21:51  -4.79  -3.79  -154.148499    3      1      
iter:   9  03:23:58  -5.43  -4.06  -154.148513    2      1      
iter:  10  03:26:05  -5.23  -4.09  -154.148666    3      1      
iter:  11  03:28:11  -5.39  -4.14  -154.148805    2      1      
iter:  12  03:30:18  -6.12  -4.20  -154.148700    2      1      
iter:  13  03:32:24  -6.30  -4.35  -154.148610    2      1      
iter:  14  03:34:31  -5.72  -4.41  -154.148496    3      1      
iter:  15  03:36:38  -6.65  -4.37  -154.148500    3      1      
iter:  16  03:38:44  -7.07  -4.59  -154.148496    2      1      
iter:  17  03:40:51  -6.49  -4.67  -154.148479    2      1      
iter:  18  03:42:56  -7.13  -4.89  -154.148483    2      1      
iter:  19  03:45:01  -7.81  -4.92  -154.148485    2      1      

Converged after 19 iterations.

Dipole moment: (-3.837765, -19.136569, 0.196224) |e|*Ang

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

Kinetic:       -448.489901
Potential:     +326.001612
External:        +0.000000
XC:             -38.345739
Entropy (-ST):   -0.325423
Local:           +6.848255
--------------------------
Free energy:   -154.311197
Extrapolated:  -154.148485

Fermi level: -4.41761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.13873    0.22206
  0   208     -4.72841    0.21272
  0   209     -4.72588    0.21248
  0   210     -4.67726    0.20681

  1   207     -4.76274    0.43079
  1   208     -4.53044    0.33579
  1   209     -4.46855    0.27763
  1   210     -4.13974    0.02599



Forces in eV/Ang:
  0 Cu   -0.00763    0.00689    0.04571
  1 Cu   -0.04206    0.00996   -0.16124
  2 Cu    0.02154    0.01613    0.00952
  3 Cu   -0.01122    0.02045   -0.00052
  4 Cu   -0.04241    0.06122   -0.00856
  5 Cu    0.04257   -0.10053   -0.12607
  6 Cu    0.00242   -0.00200   -0.00170
  7 Cu    0.02469    0.00068    0.03379
  8 Cu    0.06806   -0.05935   -0.00383
  9 Cu   -0.08279    0.09859   -0.13347
 10 Cu    0.01275    0.00263    0.00673
 11 Cu   -0.02067   -0.03332   -0.01692
 12 Cu    0.08182   -0.03262   -0.01265
 13 Cu    0.00773    0.09755    0.00506
 14 Cu   -0.00620   -0.02399    0.01982
 15 Cu   -0.01386    0.01801    0.02890
 16 Cu    0.03571    0.06799    0.06726
 17 Cu    0.04514   -0.00360   -0.00864
 18 Cu   -0.00757   -0.00959   -0.01398
 19 Cu   -0.07477    0.03931    0.04451
 20 Cu   -0.03177    0.01357    0.03924
 21 Cu    0.11717    0.08148   -0.07358
 22 Cu   -0.00143    0.00827    0.01969
 23 Cu    0.00471   -0.06763   -0.07559
 24 Cu   -0.07303    0.01022   -0.00032
 25 Cu    0.06745    0.00029    0.00851
 26 Cu   -0.00949   -0.01541    0.00767
 27 Cu    0.06813    0.01873   -0.05305
 28 Cu    0.00722    0.00149    0.11000
 29 Cu   -0.00917   -0.00049    0.02207
 30 Cu    0.00085   -0.00539   -0.01968
 31 Cu    0.17417    0.01921   -0.21565
 32 Cu   -0.03540   -0.07051    0.08021
 33 Cu    0.00608    0.11777   -0.12799
 34 Cu   -0.01136    0.01128   -0.02070
 35 Cu    0.00359    0.18667   -0.28301
 36 N    -0.09723    0.17863    0.10953
 37 O     0.08365    0.01321    0.00105
 38 C     0.20070   -0.03971    0.35556
 39 N     0.08756   -0.12154    0.28650
 40 H     0.21092    0.05647   -0.12284
 41 H    -0.18616   -0.10812    0.17285

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.591872    3.157035   17.568168    ( 0.0000,  0.0000,  0.0000)
  37 O      2.200598    1.909445   20.504382    ( 0.0000,  0.0000,  0.0000)
  38 C      2.526173    1.026134   19.798564    ( 0.0000,  0.0000,  0.0000)
  39 N      3.001906    0.182134   19.041084    ( 0.0000,  0.0000,  0.0000)
  40 H      2.587554   -0.752050   19.076810    ( 0.0000,  0.0000,  0.0000)
  41 H      2.733561    3.335500   18.560457    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:17  -2.14   +inf  -154.151980    4      1      
iter:   2  03:52:22  -3.04  -3.32  -154.153839    2      1      
iter:   3  03:54:28  -3.68  -3.38  -154.153953    2      1      
iter:   4  03:56:34  -3.89  -3.39  -154.150263    3      1      
iter:   5  03:58:41  -3.99  -3.47  -154.148636    3      1      
iter:   6  04:00:47  -4.72  -3.59  -154.148573    3      1      
iter:   7  04:02:54  -4.59  -3.76  -154.148353    3      1      
iter:   8  04:05:00  -4.82  -3.76  -154.147982    3      1      
iter:   9  04:07:07  -5.19  -3.95  -154.147868    3      1      
iter:  10  04:09:13  -5.73  -4.12  -154.147871    2      1      
iter:  11  04:11:19  -5.64  -4.13  -154.147817    3      1      
iter:  12  04:13:25  -5.77  -4.23  -154.147844    2      1      
iter:  13  04:15:30  -6.38  -4.31  -154.147822    2      1      
iter:  14  04:17:35  -6.77  -4.34  -154.147818    2      1      
iter:  15  04:19:41  -5.73  -4.38  -154.147866    3      1      
iter:  16  04:21:47  -6.39  -4.52  -154.147877    2      1      
iter:  17  04:23:50  -6.66  -4.53  -154.147829    3      1      
iter:  18  04:25:53  -7.07  -4.89  -154.147828    2      1      
iter:  19  04:27:56  -7.52  -5.00  -154.147829    2      1      

Converged after 19 iterations.

Dipole moment: (-3.832794, -19.148368, 0.181544) |e|*Ang

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

Kinetic:       -448.643800
Potential:     +326.095174
External:        +0.000000
XC:             -38.305218
Entropy (-ST):   -0.325494
Local:           +6.868762
--------------------------
Free energy:   -154.310576
Extrapolated:  -154.147829

Fermi level: -4.43321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.15508    0.22206
  0   208     -4.74415    0.21273
  0   209     -4.74133    0.21247
  0   210     -4.69389    0.20695

  1   207     -4.77868    0.43083
  1   208     -4.54601    0.33576
  1   209     -4.48376    0.27722
  1   210     -4.15588    0.02613



Forces in eV/Ang:
  0 Cu   -0.00767    0.00627    0.04717
  1 Cu   -0.04181    0.00981   -0.16124
  2 Cu    0.02120    0.01586    0.00780
  3 Cu   -0.01228    0.01715   -0.00252
  4 Cu   -0.04299    0.06142   -0.00708
  5 Cu    0.04272   -0.10015   -0.12654
  6 Cu    0.00133   -0.00217   -0.00359
  7 Cu    0.02131    0.00060    0.03184
  8 Cu    0.06797   -0.05940   -0.00232
  9 Cu   -0.08295    0.09848   -0.13302
 10 Cu    0.01139    0.00145    0.00427
 11 Cu   -0.02296   -0.03367   -0.01860
 12 Cu    0.08213   -0.03278   -0.01104
 13 Cu    0.00807    0.09782    0.00551
 14 Cu   -0.00448   -0.02184    0.01816
 15 Cu   -0.01217    0.01788    0.02008
 16 Cu    0.03620    0.06814    0.06846
 17 Cu    0.04594   -0.00278   -0.00892
 18 Cu   -0.00521   -0.00854   -0.01477
 19 Cu   -0.07804    0.03395    0.03818
 20 Cu   -0.03193    0.01398    0.04075
 21 Cu    0.11776    0.08144   -0.07354
 22 Cu   -0.00021    0.00853    0.01812
 23 Cu    0.00651   -0.06465   -0.07397
 24 Cu   -0.07325    0.01018    0.00172
 25 Cu    0.06695   -0.00013    0.00817
 26 Cu   -0.01069   -0.01481    0.00632
 27 Cu    0.06573    0.01806   -0.05194
 28 Cu    0.00730    0.00152    0.11161
 29 Cu   -0.01008   -0.00023    0.02206
 30 Cu   -0.00025   -0.00564   -0.01889
 31 Cu    0.15624    0.02643   -0.20168
 32 Cu   -0.03517   -0.07043    0.08187
 33 Cu    0.00568    0.11678   -0.12802
 34 Cu   -0.01140    0.00927   -0.02172
 35 Cu    0.00533    0.16830   -0.26776
 36 N    -0.02860    0.19816    0.05657
 37 O    -0.06761    0.02103   -0.15878
 38 C     0.22076    0.04783    0.45104
 39 N     0.15795   -0.12116    0.21704
 40 H     0.22392    0.05642   -0.12240
 41 H    -0.18396   -0.10321    0.17651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.588867    3.156166   17.569234    ( 0.0000,  0.0000,  0.0000)
  37 O      2.161368    1.904116   20.510094    ( 0.0000,  0.0000,  0.0000)
  38 C      2.500401    1.023023   19.805965    ( 0.0000,  0.0000,  0.0000)
  39 N      2.997778    0.180991   19.059897    ( 0.0000,  0.0000,  0.0000)
  40 H      2.574419   -0.750668   19.075161    ( 0.0000,  0.0000,  0.0000)
  41 H      2.726306    3.328817   18.563162    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:33:11  -2.15   +inf  -154.155507    4      1      
iter:   2  04:35:17  -3.05  -3.35  -154.157604    2      1      
iter:   3  04:37:22  -3.68  -3.40  -154.158333    2      1      
iter:   4  04:39:29  -3.97  -3.38  -154.155368    3      1      
iter:   5  04:41:35  -4.14  -3.48  -154.153952    3      1      
iter:   6  04:43:42  -4.81  -3.62  -154.153946    2      1      
iter:   7  04:45:49  -5.22  -3.62  -154.153582    3      1      
iter:   8  04:47:55  -4.29  -3.72  -154.153094    2      1      
iter:   9  04:50:02  -5.11  -3.87  -154.152905    3      1      
iter:  10  04:52:09  -5.21  -3.93  -154.152630    3      1      
iter:  11  04:54:16  -5.13  -4.10  -154.152780    3      1      
iter:  12  04:56:23  -5.91  -4.11  -154.152728    2      1      
iter:  13  04:58:26  -6.49  -4.18  -154.152719    2      1      
iter:  14  05:00:30  -6.29  -4.19  -154.152695    2      1      
iter:  15  05:02:33  -5.75  -4.31  -154.152655    3      1      
iter:  16  05:04:37  -6.22  -4.25  -154.152649    2      1      
iter:  17  05:06:41  -7.00  -4.36  -154.152640    2      1      
iter:  18  05:08:44  -6.52  -4.43  -154.152628    2      1      
iter:  19  05:10:48  -6.82  -4.70  -154.152635    2      1      
iter:  20  05:12:51  -7.01  -4.65  -154.152641    2      1      
iter:  21  05:14:55  -7.26  -4.66  -154.152640    2      1      
iter:  22  05:16:58  -7.20  -4.73  -154.152628    2      1      
iter:  23  05:19:02  -7.48  -5.07  -154.152625    2      1      

Converged after 23 iterations.

Dipole moment: (-3.824084, -19.164236, 0.167354) |e|*Ang

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

Kinetic:       -448.968852
Potential:     +326.363880
External:        +0.000000
XC:             -38.234282
Entropy (-ST):   -0.325642
Local:           +6.849450
--------------------------
Free energy:   -154.315446
Extrapolated:  -154.152625

Fermi level: -4.44828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.17114    0.22206
  0   208     -4.75908    0.21272
  0   209     -4.75605    0.21244
  0   210     -4.70958    0.20704

  1   207     -4.79404    0.43087
  1   208     -4.56081    0.33555
  1   209     -4.49857    0.27695
  1   210     -4.17167    0.02630



Forces in eV/Ang:
  0 Cu   -0.00758    0.00637    0.04776
  1 Cu   -0.04190    0.00997   -0.16039
  2 Cu    0.02097    0.01550    0.00791
  3 Cu   -0.01280    0.01535   -0.00414
  4 Cu   -0.04296    0.06135   -0.00645
  5 Cu    0.04286   -0.10029   -0.12614
  6 Cu    0.00125   -0.00236   -0.00304
  7 Cu    0.01898   -0.00002    0.03088
  8 Cu    0.06812   -0.05932   -0.00189
  9 Cu   -0.08286    0.09852   -0.13238
 10 Cu    0.01074    0.00146    0.00413
 11 Cu   -0.02358   -0.03351   -0.01819
 12 Cu    0.08225   -0.03281   -0.01042
 13 Cu    0.00803    0.09769    0.00607
 14 Cu   -0.00459   -0.02153    0.01829
 15 Cu   -0.00966    0.01743    0.01423
 16 Cu    0.03629    0.06806    0.06926
 17 Cu    0.04566   -0.00269   -0.00882
 18 Cu   -0.00541   -0.00847   -0.01442
 19 Cu   -0.08403    0.02570    0.02901
 20 Cu   -0.03205    0.01414    0.04129
 21 Cu    0.11778    0.08133   -0.07351
 22 Cu   -0.00019    0.00834    0.01863
 23 Cu    0.00609   -0.06095   -0.07123
 24 Cu   -0.07346    0.01021    0.00209
 25 Cu    0.06715   -0.00009    0.00833
 26 Cu   -0.01033   -0.01454    0.00733
 27 Cu    0.06225    0.01859   -0.04823
 28 Cu    0.00718    0.00133    0.11213
 29 Cu   -0.00985   -0.00016    0.02206
 30 Cu   -0.00022   -0.00553   -0.01730
 31 Cu    0.14150    0.03102   -0.18587
 32 Cu   -0.03524   -0.07052    0.08225
 33 Cu    0.00570    0.11686   -0.12812
 34 Cu   -0.01080    0.00914   -0.02037
 35 Cu    0.00788    0.15384   -0.25289
 36 N     0.03324    0.21203    0.02484
 37 O    -0.23971   -0.02167   -0.19597
 38 C     0.24992    0.08265    0.48709
 39 N     0.11471   -0.16239    0.14656
 40 H     0.26485    0.08168   -0.12141
 41 H    -0.19296   -0.10054    0.16895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.583753    3.155371   17.567483    ( 0.0000,  0.0000,  0.0000)
  37 O      2.122112    1.896514   20.511181    ( 0.0000,  0.0000,  0.0000)
  38 C      2.481735    1.016134   19.810349    ( 0.0000,  0.0000,  0.0000)
  39 N      2.990655    0.173322   19.077094    ( 0.0000,  0.0000,  0.0000)
  40 H      2.571618   -0.749618   19.072602    ( 0.0000,  0.0000,  0.0000)
  41 H      2.707196    3.317822   18.565232    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:24:18  -2.18   +inf  -154.184148    4      1      
iter:   2  05:26:22  -3.09  -2.96  -154.176410    3      1      
iter:   3  05:28:28  -3.69  -3.12  -154.172261    3      1      
iter:   4  05:30:35  -3.64  -3.22  -154.166225    4      1      
iter:   5  05:32:42  -4.43  -3.35  -154.166432    2      1      
iter:   6  05:34:48  -4.38  -3.34  -154.166075    3      1      
iter:   7  05:36:55  -4.17  -3.32  -154.163722    3      1      
iter:   8  05:39:01  -4.72  -3.52  -154.163669    2      1      
iter:   9  05:41:08  -4.89  -3.55  -154.162744    3      1      
iter:  10  05:43:14  -4.81  -3.78  -154.162559    3      1      
iter:  11  05:45:21  -5.54  -3.93  -154.162535    2      1      
iter:  12  05:47:27  -5.08  -3.97  -154.162733    3      1      
iter:  13  05:49:34  -5.07  -3.97  -154.163181    3      1      
iter:  14  05:51:40  -6.01  -4.10  -154.163082    2      1      
iter:  15  05:53:46  -5.70  -4.12  -154.162662    3      1      
iter:  16  05:55:51  -5.63  -4.25  -154.162508    2      1      
iter:  17  05:57:56  -6.24  -4.41  -154.162493    2      1      
iter:  18  06:00:02  -7.22  -4.43  -154.162510    2      1      
iter:  19  06:02:08  -7.81  -4.42  -154.162514    2      1      

Converged after 19 iterations.

Dipole moment: (-3.780872, -19.232538, 0.151121) |e|*Ang

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

Kinetic:       -448.712909
Potential:     +326.203543
External:        +0.000000
XC:             -38.307247
Entropy (-ST):   -0.325663
Local:           +6.816930
--------------------------
Free energy:   -154.325345
Extrapolated:  -154.162514

Fermi level: -4.46484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.18949    0.22206
  0   208     -4.77610    0.21276
  0   209     -4.77274    0.21245
  0   210     -4.72742    0.20722

  1   207     -4.81116    0.43094
  1   208     -4.57727    0.33546
  1   209     -4.51454    0.27633
  1   210     -4.18921    0.02655



Forces in eV/Ang:
  0 Cu   -0.00727    0.00655    0.04819
  1 Cu   -0.04166    0.01037   -0.15602
  2 Cu    0.01950    0.01532    0.00229
  3 Cu   -0.00894    0.01581    0.00444
  4 Cu   -0.04277    0.06148   -0.00579
  5 Cu    0.04323   -0.10054   -0.12212
  6 Cu    0.00130   -0.00370   -0.00824
  7 Cu    0.02469    0.00068    0.03570
  8 Cu    0.06866   -0.05907   -0.00149
  9 Cu   -0.08289    0.09864   -0.12822
 10 Cu    0.00912    0.00137   -0.00175
 11 Cu   -0.01804   -0.02569   -0.01301
 12 Cu    0.08226   -0.03297   -0.00960
 13 Cu    0.00800    0.09761    0.01035
 14 Cu   -0.00320   -0.01852    0.01037
 15 Cu   -0.01717    0.01254    0.00815
 16 Cu    0.03627    0.06789    0.06990
 17 Cu    0.04554   -0.00262   -0.00498
 18 Cu   -0.00361   -0.00782   -0.01843
 19 Cu   -0.11657    0.00288    0.00906
 20 Cu   -0.03243    0.01426    0.04222
 21 Cu    0.11790    0.08124   -0.06983
 22 Cu    0.00108    0.00758    0.01111
 23 Cu    0.00728   -0.06264   -0.06227
 24 Cu   -0.07380    0.01019    0.00315
 25 Cu    0.06711    0.00003    0.01222
 26 Cu   -0.01074   -0.01290    0.00140
 27 Cu    0.06413    0.01391   -0.04395
 28 Cu    0.00699    0.00097    0.11312
 29 Cu   -0.00993   -0.00004    0.02588
 30 Cu   -0.00166   -0.00668   -0.02240
 31 Cu    0.12342    0.03761   -0.16749
 32 Cu   -0.03545   -0.07058    0.08312
 33 Cu    0.00577    0.11652   -0.12474
 34 Cu   -0.01071    0.00752   -0.02495
 35 Cu    0.00649    0.15580   -0.23810
 36 N     0.10492    0.25068    0.04503
 37 O    -0.11506   -0.24198   -0.38387
 38 C     0.07565    0.32458    0.76250
 39 N     0.33326    0.20050    0.12391
 40 H     0.10965   -0.28351   -0.11896
 41 H    -0.20649   -0.10905    0.15587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579828    3.155062   17.567888    ( 0.0000,  0.0000,  0.0000)
  37 O      2.082805    1.890189   20.515046    ( 0.0000,  0.0000,  0.0000)
  38 C      2.460414    1.011667   19.817183    ( 0.0000,  0.0000,  0.0000)
  39 N      2.985336    0.170056   19.095148    ( 0.0000,  0.0000,  0.0000)
  40 H      2.564987   -0.748499   19.069570    ( 0.0000,  0.0000,  0.0000)
  41 H      2.694195    3.309211   18.568511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:17:24  -2.18   +inf  -154.176559    4      1      
iter:   2  06:19:29  -3.10  -3.26  -154.177381    3      1      
iter:   3  06:21:35  -3.72  -3.30  -154.176447    3      1      
iter:   4  06:23:41  -3.73  -3.34  -154.172463    3      1      
iter:   5  06:25:48  -4.48  -3.50  -154.172597    2      1      
iter:   6  06:27:54  -4.48  -3.49  -154.172814    3      1      
iter:   7  06:30:01  -4.22  -3.48  -154.170686    3      1      
iter:   8  06:32:07  -4.52  -3.69  -154.170878    2      1      
iter:   9  06:34:14  -5.24  -3.69  -154.170393    3      1      
iter:  10  06:36:20  -4.98  -3.81  -154.170153    3      1      
iter:  11  06:38:27  -5.10  -3.95  -154.170388    3      1      
iter:  12  06:40:33  -5.67  -3.98  -154.170410    2      1      
iter:  13  06:42:40  -5.86  -4.02  -154.170379    3      1      
iter:  14  06:44:46  -5.93  -4.14  -154.170275    2      1      
iter:  15  06:46:52  -5.78  -4.24  -154.170162    3      1      
iter:  16  06:48:58  -5.84  -4.46  -154.170145    3      1      
iter:  17  06:51:01  -6.47  -4.39  -154.170150    2      1      
iter:  18  06:53:04  -6.56  -4.38  -154.170155    2      1      
iter:  19  06:55:07  -6.39  -4.49  -154.170159    2      1      
iter:  20  06:57:10  -6.94  -4.73  -154.170156    2      1      
iter:  21  06:59:13  -7.43  -4.82  -154.170143    2      1      

Converged after 21 iterations.

Dipole moment: (-3.763351, -19.260434, 0.136386) |e|*Ang

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

Kinetic:       -449.028079
Potential:     +326.486993
External:        +0.000000
XC:             -38.259694
Entropy (-ST):   -0.325811
Local:           +6.793542
--------------------------
Free energy:   -154.333049
Extrapolated:  -154.170143

Fermi level: -4.48127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.20742    0.22207
  0   208     -4.79273    0.21278
  0   209     -4.78898    0.21243
  0   210     -4.74476    0.20735

  1   207     -4.82797    0.43099
  1   208     -4.59342    0.33524
  1   209     -4.53056    0.27591
  1   210     -4.20664    0.02680



Forces in eV/Ang:
  0 Cu   -0.00753    0.00660    0.04685
  1 Cu   -0.04177    0.01034   -0.15880
  2 Cu    0.01944    0.01456    0.00650
  3 Cu   -0.01136    0.01326   -0.00276
  4 Cu   -0.04288    0.06117   -0.00714
  5 Cu    0.04349   -0.10043   -0.12558
  6 Cu    0.00161   -0.00283   -0.00295
  7 Cu    0.01650   -0.00098    0.03037
  8 Cu    0.06862   -0.05905   -0.00306
  9 Cu   -0.08258    0.09876   -0.13147
 10 Cu    0.00990    0.00185    0.00251
 11 Cu   -0.02050   -0.02883   -0.01771
 12 Cu    0.08251   -0.03301   -0.01097
 13 Cu    0.00787    0.09693    0.00627
 14 Cu   -0.00385   -0.02059    0.01528
 15 Cu   -0.01272    0.01394   -0.00218
 16 Cu    0.03628    0.06781    0.06868
 17 Cu    0.04496   -0.00243   -0.00986
 18 Cu   -0.00511   -0.00753   -0.01542
 19 Cu   -0.12303   -0.00770   -0.00602
 20 Cu   -0.03244    0.01452    0.04079
 21 Cu    0.11769    0.08111   -0.07437
 22 Cu   -0.00019    0.00754    0.01671
 23 Cu    0.00689   -0.05825   -0.06494
 24 Cu   -0.07383    0.01021    0.00141
 25 Cu    0.06746   -0.00013    0.00754
 26 Cu   -0.01035   -0.01333    0.00967
 27 Cu    0.06017    0.01843   -0.04534
 28 Cu    0.00704    0.00078    0.11158
 29 Cu   -0.00941    0.00035    0.02047
 30 Cu   -0.00049   -0.00563   -0.01566
 31 Cu    0.10934    0.04271   -0.15425
 32 Cu   -0.03548   -0.07041    0.08152
 33 Cu    0.00593    0.11685   -0.12991
 34 Cu   -0.01021    0.00795   -0.01823
 35 Cu    0.01060    0.14640   -0.22966
 36 N     0.16192    0.25873    0.04376
 37 O     0.09149   -0.31550   -0.43535
 38 C    -0.07456    0.44940    0.91486
 39 N     0.39870    0.33702    0.03520
 40 H     0.06478   -0.40358   -0.12294
 41 H    -0.19537   -0.10513    0.12644

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.576971    3.155176   17.569635    ( 0.0000,  0.0000,  0.0000)
  37 O      2.043651    1.885291   20.521601    ( 0.0000,  0.0000,  0.0000)
  38 C      2.436198    1.009115   19.827226    ( 0.0000,  0.0000,  0.0000)
  39 N      2.979727    0.170392   19.113629    ( 0.0000,  0.0000,  0.0000)
  40 H      2.556546   -0.745823   19.065230    ( 0.0000,  0.0000,  0.0000)
  41 H      2.685718    3.302310   18.572575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:28  -2.16   +inf  -154.172726    3      1      
iter:   2  07:06:33  -3.08  -3.43  -154.174851    2      1      
iter:   3  07:08:39  -3.71  -3.44  -154.175236    2      1      
iter:   4  07:10:46  -4.14  -3.43  -154.173681    2      1      
iter:   5  07:12:53  -4.33  -3.49  -154.172183    3      1      
iter:   6  07:14:59  -4.72  -3.59  -154.171867    2      1      
iter:   7  07:17:06  -4.38  -3.57  -154.171915    3      1      
iter:   8  07:19:12  -4.68  -3.50  -154.172651    3      1      
iter:   9  07:21:19  -4.47  -3.50  -154.171313    3      1      
iter:  10  07:23:25  -4.85  -3.57  -154.171311    3      1      
iter:  11  07:25:32  -4.43  -3.57  -154.171025    3      1      
iter:  12  07:27:38  -4.55  -3.71  -154.170114    3      1      
iter:  13  07:29:45  -5.26  -3.90  -154.170082    2      1      
iter:  14  07:31:51  -5.46  -3.93  -154.170029    3      1      
iter:  15  07:33:57  -5.70  -4.02  -154.169981    3      1      
iter:  16  07:36:02  -6.04  -4.20  -154.169979    2      1      
iter:  17  07:38:07  -6.30  -4.25  -154.169954    2      1      
iter:  18  07:40:13  -5.80  -4.26  -154.169983    2      1      
iter:  19  07:42:18  -6.50  -4.26  -154.169987    2      1      
iter:  20  07:44:23  -6.17  -4.29  -154.169997    2      1      
iter:  21  07:46:29  -6.58  -4.44  -154.169979    2      1      
iter:  22  07:48:35  -7.46  -4.53  -154.169977    2      1      

Converged after 22 iterations.

Dipole moment: (-3.757697, -19.263751, 0.122944) |e|*Ang

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

Kinetic:       -449.429592
Potential:     +326.782799
External:        +0.000000
XC:             -38.167442
Entropy (-ST):   -0.325986
Local:           +6.807251
--------------------------
Free energy:   -154.332970
Extrapolated:  -154.169977

Fermi level: -4.49525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.22256    0.22207
  0   208     -4.80634    0.21274
  0   209     -4.80233    0.21237
  0   210     -4.75927    0.20742

  1   207     -4.84216    0.43102
  1   208     -4.60717    0.33504
  1   209     -4.54422    0.27557
  1   210     -4.22161    0.02705



Forces in eV/Ang:
  0 Cu   -0.00754    0.00679    0.04899
  1 Cu   -0.04200    0.01033   -0.15635
  2 Cu    0.01902    0.01428    0.00491
  3 Cu   -0.00851    0.01453   -0.00205
  4 Cu   -0.04268    0.06111   -0.00506
  5 Cu    0.04345   -0.10066   -0.12327
  6 Cu    0.00178   -0.00324   -0.00514
  7 Cu    0.02322   -0.00085    0.02729
  8 Cu    0.06871   -0.05905   -0.00148
  9 Cu   -0.08266    0.09873   -0.12917
 10 Cu    0.00865    0.00187   -0.00041
 11 Cu   -0.01819   -0.02410   -0.01573
 12 Cu    0.08265   -0.03302   -0.00905
 13 Cu    0.00825    0.09693    0.00893
 14 Cu   -0.00482   -0.02031    0.01165
 15 Cu   -0.01796    0.01197   -0.00759
 16 Cu    0.03626    0.06777    0.07083
 17 Cu    0.04492   -0.00222   -0.00783
 18 Cu   -0.00601   -0.00752   -0.01706
 19 Cu   -0.12800   -0.01430   -0.01236
 20 Cu   -0.03247    0.01464    0.04273
 21 Cu    0.11804    0.08125   -0.07215
 22 Cu    0.00007    0.00690    0.01398
 23 Cu    0.00541   -0.05864   -0.06266
 24 Cu   -0.07402    0.01007    0.00299
 25 Cu    0.06736   -0.00019    0.00956
 26 Cu   -0.00894   -0.01334    0.00569
 27 Cu    0.06140    0.01504   -0.04854
 28 Cu    0.00688    0.00072    0.11322
 29 Cu   -0.00929    0.00021    0.02220
 30 Cu   -0.00007   -0.00478   -0.01974
 31 Cu    0.08470    0.05473   -0.13973
 32 Cu   -0.03556   -0.07049    0.08300
 33 Cu    0.00583    0.11691   -0.12853
 34 Cu   -0.00921    0.00823   -0.02030
 35 Cu    0.01286    0.13216   -0.21567
 36 N     0.20629    0.24933    0.03689
 37 O     0.31450   -0.46310   -0.52171
 38 C    -0.13108    0.40978    0.89353
 39 N     0.30975    0.36234    0.19845
 40 H     0.06687   -0.40664   -0.12564
 41 H    -0.18404   -0.09950    0.09435

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.574121    3.154975   17.570390    ( 0.0000,  0.0000,  0.0000)
  37 O      2.004490    1.879054   20.526847    ( 0.0000,  0.0000,  0.0000)
  38 C      2.410626    1.005894   19.837073    ( 0.0000,  0.0000,  0.0000)
  39 N      2.972780    0.170108   19.133149    ( 0.0000,  0.0000,  0.0000)
  40 H      2.547705   -0.743134   19.060727    ( 0.0000,  0.0000,  0.0000)
  41 H      2.675530    3.294615   18.576048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:59  -2.14   +inf  -154.172233    4      1      
iter:   2  08:02:04  -3.04  -3.25  -154.173440    3      1      
iter:   3  08:04:11  -3.67  -3.30  -154.173226    3      1      
iter:   4  08:06:17  -3.78  -3.33  -154.169716    3      1      
iter:   5  08:08:24  -4.09  -3.43  -154.169538    3      1      
iter:   6  08:10:30  -4.51  -3.43  -154.168007    3      1      
iter:   7  08:12:37  -4.62  -3.70  -154.167821    3      1      
iter:   8  08:14:43  -4.85  -3.77  -154.167349    3      1      
iter:   9  08:16:50  -5.22  -4.07  -154.167354    3      1      
iter:  10  08:18:56  -5.62  -4.14  -154.167386    2      1      
iter:  11  08:21:03  -5.31  -4.18  -154.167612    3      1      
iter:  12  08:23:09  -5.79  -4.15  -154.167691    2      1      
iter:  13  08:25:16  -6.52  -4.19  -154.167581    2      1      
iter:  14  08:27:22  -5.92  -4.31  -154.167419    3      1      
iter:  15  08:29:29  -6.72  -4.52  -154.167428    2      1      
iter:  16  08:31:36  -6.95  -4.55  -154.167413    2      1      
iter:  17  08:33:41  -7.03  -4.62  -154.167403    2      1      
iter:  18  08:35:46  -7.11  -4.62  -154.167389    2      1      
iter:  19  08:37:51  -6.97  -4.78  -154.167372    2      1      
iter:  20  08:39:58  -7.66  -4.97  -154.167371    2      1      

Converged after 20 iterations.

Dipole moment: (-3.753571, -19.271692, 0.110069) |e|*Ang

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

Kinetic:       -449.630644
Potential:     +326.893033
External:        +0.000000
XC:             -38.121930
Entropy (-ST):   -0.326127
Local:           +6.855233
--------------------------
Free energy:   -154.330434
Extrapolated:  -154.167371

Fermi level: -4.50954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.23803    0.22207
  0   208     -4.82092    0.21277
  0   209     -4.81652    0.21236
  0   210     -4.77475    0.20759

  1   207     -4.85675    0.43106
  1   208     -4.62135    0.33495
  1   209     -4.55807    0.27512
  1   210     -4.23686    0.02729



Forces in eV/Ang:
  0 Cu   -0.00746    0.00663    0.04680
  1 Cu   -0.04207    0.01051   -0.15837
  2 Cu    0.01854    0.01364    0.00470
  3 Cu   -0.00903    0.01140    0.00024
  4 Cu   -0.04301    0.06114   -0.00705
  5 Cu    0.04355   -0.10074   -0.12554
  6 Cu    0.00069   -0.00329   -0.00441
  7 Cu    0.01573   -0.00123    0.03067
  8 Cu    0.06885   -0.05905   -0.00359
  9 Cu   -0.08282    0.09854   -0.13109
 10 Cu    0.00772    0.00114   -0.00032
 11 Cu   -0.01968   -0.02558   -0.01311
 12 Cu    0.08291   -0.03306   -0.01131
 13 Cu    0.00837    0.09722    0.00700
 14 Cu   -0.00318   -0.01863    0.01420
 15 Cu   -0.01195    0.01448   -0.00776
 16 Cu    0.03661    0.06780    0.06885
 17 Cu    0.04525   -0.00177   -0.00974
 18 Cu   -0.00410   -0.00715   -0.01580
 19 Cu   -0.12899   -0.02196   -0.01596
 20 Cu   -0.03266    0.01491    0.04055
 21 Cu    0.11842    0.08106   -0.07457
 22 Cu    0.00053    0.00735    0.01574
 23 Cu    0.00617   -0.05227   -0.05665
 24 Cu   -0.07434    0.01022    0.00092
 25 Cu    0.06742   -0.00024    0.00727
 26 Cu   -0.01009   -0.01265    0.00774
 27 Cu    0.05343    0.01730   -0.03888
 28 Cu    0.00683    0.00050    0.11137
 29 Cu   -0.00961    0.00040    0.02019
 30 Cu   -0.00055   -0.00534   -0.01592
 31 Cu    0.07177    0.05464   -0.12094
 32 Cu   -0.03557   -0.07062    0.08106
 33 Cu    0.00564    0.11638   -0.13072
 34 Cu   -0.00881    0.00702   -0.01851
 35 Cu    0.01439    0.12349   -0.20137
 36 N     0.26875    0.26777    0.06339
 37 O     0.37600   -0.43830   -0.52843
 38 C    -0.11189    0.36730    0.85897
 39 N     0.28283    0.39565    0.21924
 40 H     0.07031   -0.41889   -0.12285
 41 H    -0.16126   -0.08437    0.05180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.572245    3.155411   17.572425    ( 0.0000,  0.0000,  0.0000)
  37 O      1.965288    1.873422   20.532455    ( 0.0000,  0.0000,  0.0000)
  38 C      2.384493    1.003065   19.848051    ( 0.0000,  0.0000,  0.0000)
  39 N      2.965307    0.171494   19.153365    ( 0.0000,  0.0000,  0.0000)
  40 H      2.538676   -0.740019   19.055086    ( 0.0000,  0.0000,  0.0000)
  41 H      2.666406    3.287362   18.579877    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:13  -2.13   +inf  -154.172343    4      1      
iter:   2  08:47:18  -3.02  -3.29  -154.174057    3      1      
iter:   3  08:49:24  -3.65  -3.36  -154.174114    2      1      
iter:   4  08:51:31  -3.79  -3.38  -154.170535    3      1      
iter:   5  08:53:38  -4.08  -3.51  -154.170237    3      1      
iter:   6  08:55:45  -4.61  -3.52  -154.169506    3      1      
iter:   7  08:57:51  -4.44  -3.72  -154.169590    2      1      
iter:   8  08:59:58  -5.11  -3.72  -154.168923    3      1      
iter:   9  09:02:05  -5.18  -4.00  -154.168866    3      1      
iter:  10  09:04:11  -5.49  -4.10  -154.168913    2      1      
iter:  11  09:06:18  -5.51  -4.21  -154.169051    2      1      
iter:  12  09:08:25  -5.95  -4.28  -154.169097    2      1      
iter:  13  09:10:31  -5.83  -4.28  -154.168886    3      1      
iter:  14  09:12:38  -6.58  -4.59  -154.168905    2      1      
iter:  15  09:14:44  -6.93  -4.54  -154.168884    2      1      
iter:  16  09:16:51  -6.41  -4.59  -154.168855    2      1      
iter:  17  09:18:57  -6.86  -4.78  -154.168860    2      1      
iter:  18  09:21:02  -7.22  -4.80  -154.168859    2      1      
iter:  19  09:23:06  -7.59  -4.89  -154.168862    2      1      

Converged after 19 iterations.

Dipole moment: (-3.753511, -19.268254, 0.095584) |e|*Ang

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

Kinetic:       -449.810937
Potential:     +327.002676
External:        +0.000000
XC:             -38.075690
Entropy (-ST):   -0.326382
Local:           +6.878280
--------------------------
Free energy:   -154.332053
Extrapolated:  -154.168862

Fermi level: -4.52499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.25472    0.22207
  0   208     -4.83623    0.21276
  0   209     -4.83150    0.21232
  0   210     -4.79098    0.20769

  1   207     -4.87234    0.43108
  1   208     -4.63657    0.33476
  1   209     -4.57325    0.27482
  1   210     -4.25350    0.02760



Forces in eV/Ang:
  0 Cu   -0.00749    0.00678    0.04715
  1 Cu   -0.04226    0.01054   -0.15772
  2 Cu    0.01778    0.01308    0.00590
  3 Cu   -0.00879    0.01022   -0.00068
  4 Cu   -0.04297    0.06097   -0.00680
  5 Cu    0.04363   -0.10085   -0.12524
  6 Cu    0.00092   -0.00325   -0.00299
  7 Cu    0.01496   -0.00138    0.03002
  8 Cu    0.06899   -0.05899   -0.00353
  9 Cu   -0.08278    0.09854   -0.13070
 10 Cu    0.00720    0.00106    0.00040
 11 Cu   -0.01880   -0.02407   -0.01177
 12 Cu    0.08306   -0.03306   -0.01111
 13 Cu    0.00855    0.09709    0.00710
 14 Cu   -0.00371   -0.01851    0.01495
 15 Cu   -0.01131    0.01394   -0.01411
 16 Cu    0.03667    0.06769    0.06928
 17 Cu    0.04511   -0.00153   -0.01017
 18 Cu   -0.00466   -0.00691   -0.01420
 19 Cu   -0.12487   -0.02271   -0.01705
 20 Cu   -0.03278    0.01510    0.04063
 21 Cu    0.11858    0.08106   -0.07486
 22 Cu    0.00039    0.00670    0.01663
 23 Cu    0.00546   -0.04937   -0.05345
 24 Cu   -0.07451    0.01023    0.00081
 25 Cu    0.06749   -0.00032    0.00723
 26 Cu   -0.00915   -0.01258    0.00959
 27 Cu    0.05067    0.01703   -0.03557
 28 Cu    0.00671    0.00031    0.11147
 29 Cu   -0.00944    0.00043    0.01941
 30 Cu   -0.00020   -0.00460   -0.01426
 31 Cu    0.05652    0.05921   -0.10196
 32 Cu   -0.03564   -0.07066    0.08115
 33 Cu    0.00559    0.11643   -0.13150
 34 Cu   -0.00817    0.00707   -0.01620
 35 Cu    0.01541    0.11312   -0.18507
 36 N     0.29283    0.26083    0.04999
 37 O     0.19022   -0.42867   -0.46495
 38 C    -0.09307    0.30829    0.76965
 39 N     0.25048    0.34030    0.26083
 40 H     0.09314   -0.35908   -0.12262
 41 H    -0.13609   -0.07352    0.04723

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.570494    3.156173   17.574772    ( 0.0000,  0.0000,  0.0000)
  37 O      1.926154    1.867263   20.537990    ( 0.0000,  0.0000,  0.0000)
  38 C      2.359607    0.999981   19.858605    ( 0.0000,  0.0000,  0.0000)
  39 N      2.958222    0.172640   19.174097    ( 0.0000,  0.0000,  0.0000)
  40 H      2.531363   -0.737302   19.048922    ( 0.0000,  0.0000,  0.0000)
  41 H      2.656455    3.279864   18.584051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:28:25  -2.14   +inf  -154.179237    4      1      
iter:   2  09:30:34  -3.04  -3.40  -154.181528    2      1      
iter:   3  09:32:43  -3.66  -3.41  -154.181957    2      1      
iter:   4  09:34:52  -4.12  -3.40  -154.180523    3      1      
iter:   5  09:37:01  -4.22  -3.45  -154.178169    3      1      
iter:   6  09:39:10  -4.64  -3.58  -154.177890    2      1      
iter:   7  09:41:19  -4.52  -3.61  -154.177711    3      1      
iter:   8  09:43:29  -4.93  -3.53  -154.177351    3      1      
iter:   9  09:45:38  -5.05  -3.68  -154.177517    3      1      
iter:  10  09:47:47  -5.11  -3.60  -154.177704    2      1      
iter:  11  09:49:56  -4.75  -3.57  -154.176573    3      1      
iter:  12  09:52:06  -5.40  -3.92  -154.176533    2      1      
iter:  13  09:54:15  -5.71  -3.99  -154.176528    2      1      
iter:  14  09:56:24  -5.67  -4.01  -154.176576    3      1      
iter:  15  09:58:33  -5.80  -4.03  -154.176566    2      1      
iter:  16  10:00:43  -6.30  -4.17  -154.176540    3      1      
iter:  17  10:02:52  -5.71  -4.26  -154.176547    3      1      
iter:  18  10:05:01  -6.29  -4.25  -154.176558    2      1      
iter:  19  10:07:10  -6.20  -4.25  -154.176515    3      1      
iter:  20  10:09:19  -6.71  -4.60  -154.176514    2      1      
iter:  21  10:11:26  -7.12  -4.63  -154.176513    2      1      
iter:  22  10:13:34  -7.04  -4.71  -154.176515    2      1      
iter:  23  10:15:41  -6.93  -4.70  -154.176516    2      1      
iter:  24  10:17:49  -7.46  -4.87  -154.176514    2      1      

Converged after 24 iterations.

Dipole moment: (-3.753371, -19.266010, 0.080554) |e|*Ang

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

Kinetic:       -449.989096
Potential:     +327.137386
External:        +0.000000
XC:             -38.029047
Entropy (-ST):   -0.326561
Local:           +6.867524
--------------------------
Free energy:   -154.339795
Extrapolated:  -154.176514

Fermi level: -4.54111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.27209    0.22207
  0   208     -4.85242    0.21276
  0   209     -4.84737    0.21229
  0   210     -4.80811    0.20783

  1   207     -4.88867    0.43111
  1   208     -4.65250    0.33460
  1   209     -4.58883    0.27426
  1   210     -4.27068    0.02788



Forces in eV/Ang:
  0 Cu   -0.00733    0.00675    0.04750
  1 Cu   -0.04224    0.01067   -0.15708
  2 Cu    0.01826    0.01315    0.00428
  3 Cu   -0.00745    0.00915   -0.00568
  4 Cu   -0.04308    0.06096   -0.00618
  5 Cu    0.04379   -0.10082   -0.12520
  6 Cu    0.00100   -0.00353   -0.00430
  7 Cu    0.01210   -0.00131    0.02589
  8 Cu    0.06924   -0.05886   -0.00331
  9 Cu   -0.08278    0.09852   -0.13030
 10 Cu    0.00695    0.00146   -0.00161
 11 Cu   -0.01953   -0.02416   -0.01309
 12 Cu    0.08320   -0.03324   -0.01083
 13 Cu    0.00834    0.09692    0.00722
 14 Cu   -0.00350   -0.01684    0.01592
 15 Cu   -0.00884    0.01683   -0.01961
 16 Cu    0.03667    0.06757    0.06960
 17 Cu    0.04497   -0.00135   -0.01097
 18 Cu   -0.00356   -0.00783   -0.01437
 19 Cu   -0.11104   -0.01985   -0.01847
 20 Cu   -0.03300    0.01532    0.04091
 21 Cu    0.11861    0.08087   -0.07559
 22 Cu    0.00020    0.00684    0.01510
 23 Cu    0.00536   -0.04593   -0.05299
 24 Cu   -0.07479    0.01028    0.00104
 25 Cu    0.06770   -0.00044    0.00662
 26 Cu   -0.01009   -0.01182    0.00872
 27 Cu    0.04481    0.01849   -0.03414
 28 Cu    0.00681    0.00003    0.11181
 29 Cu   -0.00941    0.00078    0.01872
 30 Cu   -0.00115   -0.00562   -0.01307
 31 Cu    0.03421    0.06525   -0.08253
 32 Cu   -0.03571   -0.07058    0.08117
 33 Cu    0.00560    0.11629   -0.13240
 34 Cu   -0.00779    0.00603   -0.01679
 35 Cu    0.01706    0.09739   -0.17144
 36 N     0.33028    0.25507    0.03746
 37 O     0.11794   -0.34808   -0.47052
 38 C    -0.06596    0.34526    0.73594
 39 N     0.15260    0.27010    0.26535
 40 H     0.12084   -0.27906   -0.11512
 41 H    -0.12263   -0.06399    0.03593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.568950    3.156903   17.576810    ( 0.0000,  0.0000,  0.0000)
  37 O      1.886983    1.861341   20.543519    ( 0.0000,  0.0000,  0.0000)
  38 C      2.334849    0.997106   19.869098    ( 0.0000,  0.0000,  0.0000)
  39 N      2.950520    0.173489   19.195002    ( 0.0000,  0.0000,  0.0000)
  40 H      2.524570   -0.734544   19.042814    ( 0.0000,  0.0000,  0.0000)
  41 H      2.646078    3.272226   18.587983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:23:08  -2.13   +inf  -154.192247    4      1      
iter:   2  10:25:17  -3.02  -3.32  -154.194203    2      1      
iter:   3  10:27:22  -3.65  -3.37  -154.194310    2      1      
iter:   4  10:29:28  -3.83  -3.39  -154.190763    3      1      
iter:   5  10:31:34  -4.09  -3.53  -154.190207    3      1      
iter:   6  10:33:41  -4.74  -3.59  -154.189643    3      1      
iter:   7  10:35:48  -4.36  -3.75  -154.189523    3      1      
iter:   8  10:37:55  -5.29  -3.85  -154.189220    3      1      
iter:   9  10:40:01  -4.88  -3.93  -154.189033    3      1      
iter:  10  10:42:08  -5.40  -4.08  -154.189068    2      1      
iter:  11  10:44:15  -6.00  -4.19  -154.189022    3      1      
iter:  12  10:46:22  -6.31  -4.25  -154.189001    2      1      
iter:  13  10:48:29  -6.05  -4.23  -154.188959    2      1      
iter:  14  10:50:35  -6.27  -4.44  -154.188952    2      1      
iter:  15  10:52:42  -7.05  -4.47  -154.188950    2      1      
iter:  16  10:54:49  -6.26  -4.55  -154.188987    3      1      
iter:  17  10:56:55  -6.92  -4.61  -154.188988    2      1      
iter:  18  10:59:00  -7.61  -4.67  -154.188985    2      1      

Converged after 18 iterations.

Dipole moment: (-3.751630, -19.263299, 0.063126) |e|*Ang

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

Kinetic:       -450.314959
Potential:     +327.425699
External:        +0.000000
XC:             -37.963704
Entropy (-ST):   -0.326743
Local:           +6.827351
--------------------------
Free energy:   -154.352356
Extrapolated:  -154.188985

Fermi level: -4.55922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.29129    0.22208
  0   208     -4.87038    0.21275
  0   209     -4.86498    0.21225
  0   210     -4.82712    0.20795

  1   207     -4.90687    0.43112
  1   208     -4.67047    0.33448
  1   209     -4.60659    0.27389
  1   210     -4.28991    0.02817



Forces in eV/Ang:
  0 Cu   -0.00697    0.00690    0.04971
  1 Cu   -0.04170    0.01134   -0.15539
  2 Cu    0.01732    0.01306    0.00250
  3 Cu   -0.00680    0.00906   -0.00302
  4 Cu   -0.04305    0.06103   -0.00379
  5 Cu    0.04439   -0.10103   -0.12387
  6 Cu    0.00028   -0.00448   -0.00618
  7 Cu    0.01303   -0.00157    0.02694
  8 Cu    0.06948   -0.05877   -0.00113
  9 Cu   -0.08282    0.09864   -0.12869
 10 Cu    0.00591    0.00111   -0.00425
 11 Cu   -0.01910   -0.02275   -0.01144
 12 Cu    0.08326   -0.03304   -0.00838
 13 Cu    0.00822    0.09764    0.00925
 14 Cu   -0.00200   -0.01457    0.01352
 15 Cu   -0.01164    0.01693   -0.02880
 16 Cu    0.03704    0.06743    0.07183
 17 Cu    0.04533   -0.00141   -0.00973
 18 Cu   -0.00185   -0.00764   -0.01503
 19 Cu   -0.10767   -0.01923   -0.01661
 20 Cu   -0.03316    0.01545    0.04319
 21 Cu    0.11898    0.08056   -0.07430
 22 Cu    0.00124    0.00717    0.01239
 23 Cu    0.00672   -0.04656   -0.04896
 24 Cu   -0.07526    0.01033    0.00346
 25 Cu    0.06729   -0.00027    0.00759
 26 Cu   -0.01094   -0.01086    0.00767
 27 Cu    0.04566    0.01758   -0.03382
 28 Cu    0.00641   -0.00022    0.11428
 29 Cu   -0.01030    0.00054    0.01993
 30 Cu   -0.00180   -0.00670   -0.01393
 31 Cu    0.01844    0.07209   -0.06682
 32 Cu   -0.03581   -0.07095    0.08347
 33 Cu    0.00536    0.11541   -0.13167
 34 Cu   -0.00786    0.00488   -0.01732
 35 Cu    0.01684    0.08718   -0.15541
 36 N     0.33504    0.23808    0.03807
 37 O    -0.01830   -0.26145   -0.43510
 38 C    -0.04486    0.26746    0.72664
 39 N     0.01818    0.21583    0.25752
 40 H     0.14043   -0.20240   -0.10220
 41 H    -0.11206   -0.06124    0.02137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.567146    3.157711   17.577993    ( 0.0000,  0.0000,  0.0000)
  37 O      1.847660    1.855924   20.548453    ( 0.0000,  0.0000,  0.0000)
  38 C      2.311395    0.992782   19.880913    ( 0.0000,  0.0000,  0.0000)
  39 N      2.940598    0.174040   19.215604    ( 0.0000,  0.0000,  0.0000)
  40 H      2.519992   -0.731632   19.036815    ( 0.0000,  0.0000,  0.0000)
  41 H      2.634565    3.264195   18.591204    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:06:17  -2.13   +inf  -154.205938    4      1      
iter:   2  11:08:23  -3.03  -3.24  -154.207145    3      1      
iter:   3  11:10:28  -3.64  -3.29  -154.205517    3      1      
iter:   4  11:12:35  -3.72  -3.37  -154.202011    3      1      
iter:   5  11:14:42  -4.30  -3.47  -154.201879    2      1      
iter:   6  11:16:48  -4.74  -3.48  -154.201016    3      1      
iter:   7  11:18:55  -4.32  -3.68  -154.200656    3      1      
iter:   8  11:21:01  -4.84  -3.68  -154.199848    3      1      
iter:   9  11:23:08  -5.09  -4.00  -154.199767    3      1      
iter:  10  11:25:14  -5.40  -4.07  -154.199770    2      1      
iter:  11  11:27:21  -5.30  -4.15  -154.199965    3      1      
iter:  12  11:29:27  -6.00  -4.16  -154.199934    2      1      
iter:  13  11:31:34  -6.29  -4.22  -154.199839    2      1      
iter:  14  11:33:41  -6.24  -4.35  -154.199813    2      1      
iter:  15  11:35:47  -6.98  -4.45  -154.199798    2      1      
iter:  16  11:37:54  -6.47  -4.52  -154.199769    3      1      
iter:  17  11:39:59  -6.63  -4.56  -154.199750    2      1      
iter:  18  11:42:03  -6.82  -4.58  -154.199739    2      1      
iter:  19  11:44:06  -7.02  -4.73  -154.199737    2      1      
iter:  20  11:46:09  -7.57  -4.89  -154.199740    1      1      

Converged after 20 iterations.

Dipole moment: (-3.745773, -19.265666, 0.045710) |e|*Ang

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

Kinetic:       -450.605824
Potential:     +327.681433
External:        +0.000000
XC:             -37.916858
Entropy (-ST):   -0.326956
Local:           +6.804986
--------------------------
Free energy:   -154.363218
Extrapolated:  -154.199740

Fermi level: -4.57864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.31201    0.22208
  0   208     -4.88977    0.21275
  0   209     -4.88398    0.21221
  0   210     -4.84753    0.20808

  1   207     -4.92636    0.43113
  1   208     -4.68976    0.33438
  1   209     -4.62579    0.27366
  1   210     -4.31043    0.02846



Forces in eV/Ang:
  0 Cu   -0.00733    0.00697    0.04693
  1 Cu   -0.04247    0.01078   -0.15646
  2 Cu    0.01582    0.01146    0.00465
  3 Cu   -0.00635    0.00686    0.00093
  4 Cu   -0.04295    0.06086   -0.00693
  5 Cu    0.04402   -0.10103   -0.12498
  6 Cu    0.00046   -0.00362   -0.00353
  7 Cu    0.01265   -0.00202    0.02948
  8 Cu    0.06968   -0.05870   -0.00416
  9 Cu   -0.08283    0.09846   -0.12960
 10 Cu    0.00500    0.00056   -0.00221
 11 Cu   -0.01672   -0.01880   -0.00620
 12 Cu    0.08342   -0.03326   -0.01150
 13 Cu    0.00881    0.09680    0.00762
 14 Cu   -0.00241   -0.01550    0.01450
 15 Cu   -0.01157    0.01362   -0.02904
 16 Cu    0.03687    0.06745    0.06913
 17 Cu    0.04507   -0.00057   -0.01143
 18 Cu   -0.00271   -0.00575   -0.01254
 19 Cu   -0.10676   -0.02191   -0.01678
 20 Cu   -0.03326    0.01560    0.04026
 21 Cu    0.11912    0.08081   -0.07582
 22 Cu    0.00138    0.00600    0.01451
 23 Cu    0.00560   -0.04222   -0.04153
 24 Cu   -0.07510    0.01019    0.00023
 25 Cu    0.06758   -0.00059    0.00635
 26 Cu   -0.00933   -0.01158    0.01059
 27 Cu    0.04312    0.01566   -0.02756
 28 Cu    0.00645   -0.00034    0.11124
 29 Cu   -0.00955    0.00088    0.01769
 30 Cu   -0.00101   -0.00435   -0.01145
 31 Cu    0.00637    0.07421   -0.04998
 32 Cu   -0.03596   -0.07068    0.08067
 33 Cu    0.00533    0.11586   -0.13362
 34 Cu   -0.00717    0.00487   -0.01384
 35 Cu    0.01697    0.08668   -0.14255
 36 N     0.36504    0.22372    0.04158
 37 O     0.14238   -0.28944   -0.48304
 38 C    -0.10629    0.40922    0.79905
 39 N    -0.06069    0.17900    0.23845
 40 H     0.13496   -0.18685   -0.09073
 41 H    -0.11260   -0.05093    0.00281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.566246    3.158464   17.579026    ( 0.0000,  0.0000,  0.0000)
  37 O      1.808400    1.850581   20.553942    ( 0.0000,  0.0000,  0.0000)
  38 C      2.285991    0.989767   19.894410    ( 0.0000,  0.0000,  0.0000)
  39 N      2.928969    0.175433   19.236991    ( 0.0000,  0.0000,  0.0000)
  40 H      2.515013   -0.728141   19.030182    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623137    3.256267   18.594411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:24  -2.11   +inf  -154.211208    4      1      
iter:   2  11:53:30  -3.00  -3.26  -154.212826    2      1      
iter:   3  11:55:36  -3.63  -3.34  -154.212276    3      1      
iter:   4  11:57:43  -3.72  -3.38  -154.207739    3      1      
iter:   5  11:59:49  -4.25  -3.56  -154.207628    3      1      
iter:   6  12:01:56  -4.87  -3.56  -154.207470    3      1      
iter:   7  12:04:03  -4.37  -3.70  -154.206907    3      1      
iter:   8  12:06:09  -5.14  -3.79  -154.206529    3      1      
iter:   9  12:08:16  -5.32  -3.96  -154.206438    3      1      
iter:  10  12:10:22  -5.42  -4.12  -154.206558    3      1      
iter:  11  12:12:28  -5.33  -4.21  -154.206586    2      1      
iter:  12  12:14:35  -6.16  -4.20  -154.206551    2      1      
iter:  13  12:16:41  -6.27  -4.29  -154.206468    3      1      
iter:  14  12:18:48  -6.09  -4.45  -154.206414    2      1      
iter:  15  12:20:53  -6.83  -4.54  -154.206415    2      1      
iter:  16  12:22:58  -7.36  -4.59  -154.206424    2      1      
iter:  17  12:25:02  -6.92  -4.65  -154.206447    2      1      
iter:  18  12:27:05  -7.24  -4.65  -154.206451    2      1      
iter:  19  12:29:09  -7.26  -4.74  -154.206439    2      1      
iter:  20  12:31:12  -6.78  -4.74  -154.206416    2      1      
iter:  21  12:33:15  -7.06  -4.76  -154.206412    2      1      
iter:  22  12:35:19  -7.41  -4.82  -154.206412    2      1      

Converged after 22 iterations.

Dipole moment: (-3.745964, -19.259298, 0.031072) |e|*Ang

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

Kinetic:       -450.822472
Potential:     +327.846627
External:        +0.000000
XC:             -37.881110
Entropy (-ST):   -0.327119
Local:           +6.814103
--------------------------
Free energy:   -154.369971
Extrapolated:  -154.206412

Fermi level: -4.59462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.32934    0.22208
  0   208     -4.90585    0.21275
  0   209     -4.89974    0.21219
  0   210     -4.86463    0.20823

  1   207     -4.94244    0.43114
  1   208     -4.70554    0.33422
  1   209     -4.64133    0.27320
  1   210     -4.32747    0.02874



Forces in eV/Ang:
  0 Cu   -0.00696    0.00738    0.04624
  1 Cu   -0.04226    0.01131   -0.15628
  2 Cu    0.01543    0.01136    0.00443
  3 Cu   -0.00474    0.00772    0.00204
  4 Cu   -0.04292    0.06068   -0.00714
  5 Cu    0.04424   -0.10148   -0.12531
  6 Cu    0.00032   -0.00446   -0.00341
  7 Cu    0.01165   -0.00217    0.03044
  8 Cu    0.06993   -0.05864   -0.00493
  9 Cu   -0.08293    0.09860   -0.12997
 10 Cu    0.00473    0.00109   -0.00289
 11 Cu   -0.01496   -0.01802   -0.00379
 12 Cu    0.08351   -0.03301   -0.01213
 13 Cu    0.00851    0.09719    0.00736
 14 Cu   -0.00230   -0.01456    0.01510
 15 Cu   -0.01135    0.01519   -0.03122
 16 Cu    0.03706    0.06718    0.06874
 17 Cu    0.04509   -0.00101   -0.01228
 18 Cu   -0.00266   -0.00697   -0.01224
 19 Cu   -0.09986   -0.02210   -0.01676
 20 Cu   -0.03340    0.01571    0.03948
 21 Cu    0.11914    0.08073   -0.07707
 22 Cu    0.00082    0.00623    0.01378
 23 Cu    0.00427   -0.04035   -0.03703
 24 Cu   -0.07564    0.01047   -0.00076
 25 Cu    0.06765   -0.00030    0.00553
 26 Cu   -0.00947   -0.01051    0.01114
 27 Cu    0.03925    0.01760   -0.02329
 28 Cu    0.00622   -0.00076    0.11083
 29 Cu   -0.00967    0.00075    0.01661
 30 Cu   -0.00051   -0.00546   -0.01059
 31 Cu   -0.00432    0.07417   -0.03480
 32 Cu   -0.03611   -0.07105    0.07975
 33 Cu    0.00549    0.11566   -0.13520
 34 Cu   -0.00643    0.00503   -0.01281
 35 Cu    0.01744    0.08320   -0.13216
 36 N     0.37654    0.19334    0.05370
 37 O     0.34392   -0.25842   -0.43882
 38 C    -0.05101    0.33019    0.70595
 39 N    -0.24520    0.11447    0.20998
 40 H     0.13098   -0.13957   -0.06798
 41 H    -0.10883   -0.04517   -0.02422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.566507    3.159505   17.579540    ( 0.0000,  0.0000,  0.0000)
  37 O      1.769100    1.845325   20.559221    ( 0.0000,  0.0000,  0.0000)
  38 C      2.259161    0.986312   19.910903    ( 0.0000,  0.0000,  0.0000)
  39 N      2.911682    0.177618   19.258632    ( 0.0000,  0.0000,  0.0000)
  40 H      2.510164   -0.723625   19.022513    ( 0.0000,  0.0000,  0.0000)
  41 H      2.610390    3.247705   18.597005    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:34  -2.06   +inf  -154.233499    4      1      
iter:   2  12:42:39  -2.94  -2.99  -154.228501    3      1      
iter:   3  12:44:45  -3.56  -3.16  -154.225735    3      1      
iter:   4  12:46:52  -3.59  -3.26  -154.219055    4      1      
iter:   5  12:48:59  -4.04  -3.38  -154.218761    3      1      
iter:   6  12:51:05  -4.55  -3.36  -154.217768    3      1      
iter:   7  12:53:12  -4.18  -3.61  -154.217330    3      1      
iter:   8  12:55:18  -4.77  -3.64  -154.216359    2      1      
iter:   9  12:57:25  -5.02  -3.86  -154.216289    2      1      
iter:  10  12:59:31  -5.61  -3.95  -154.216244    2      1      
iter:  11  13:01:38  -5.43  -4.00  -154.216339    2      1      
iter:  12  13:03:45  -5.46  -4.01  -154.216417    2      1      
iter:  13  13:05:51  -5.95  -4.18  -154.216415    2      1      
iter:  14  13:07:57  -6.01  -4.22  -154.216258    3      1      
iter:  15  13:10:01  -6.25  -4.37  -154.216221    2      1      
iter:  16  13:12:04  -6.03  -4.40  -154.216178    2      1      
iter:  17  13:14:08  -6.10  -4.51  -154.216183    2      1      
iter:  18  13:16:11  -6.73  -4.60  -154.216187    2      1      
iter:  19  13:18:14  -6.82  -4.71  -154.216197    2      1      
iter:  20  13:20:18  -7.44  -4.81  -154.216199    2      1      

Converged after 20 iterations.

Dipole moment: (-3.749870, -19.246275, 0.016936) |e|*Ang

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

Kinetic:       -450.678024
Potential:     +327.726354
External:        +0.000000
XC:             -37.933932
Entropy (-ST):   -0.327223
Local:           +6.833015
--------------------------
Free energy:   -154.379810
Extrapolated:  -154.216199

Fermi level: -4.60955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.34560    0.22208
  0   208     -4.92071    0.21275
  0   209     -4.91432    0.21215
  0   210     -4.88082    0.20839

  1   207     -4.95738    0.43114
  1   208     -4.72041    0.33416
  1   209     -4.65610    0.27303
  1   210     -4.34329    0.02899



Forces in eV/Ang:
  0 Cu   -0.00742    0.00697    0.04661
  1 Cu   -0.04291    0.01061   -0.15578
  2 Cu    0.01363    0.00959    0.00279
  3 Cu   -0.00506    0.00317    0.00255
  4 Cu   -0.04292    0.06084   -0.00744
  5 Cu    0.04413   -0.10104   -0.12480
  6 Cu    0.00001   -0.00316   -0.00447
  7 Cu    0.00931   -0.00246    0.02978
  8 Cu    0.07019   -0.05846   -0.00476
  9 Cu   -0.08289    0.09832   -0.12912
 10 Cu    0.00368   -0.00032   -0.00440
 11 Cu   -0.01485   -0.01466   -0.00196
 12 Cu    0.08367   -0.03353   -0.01209
 13 Cu    0.00922    0.09625    0.00785
 14 Cu   -0.00055   -0.01413    0.01331
 15 Cu   -0.01028    0.01338   -0.03566
 16 Cu    0.03695    0.06748    0.06846
 17 Cu    0.04517    0.00053   -0.01227
 18 Cu   -0.00104   -0.00347   -0.01217
 19 Cu   -0.09105   -0.01915   -0.01758
 20 Cu   -0.03349    0.01593    0.03963
 21 Cu    0.11960    0.08083   -0.07632
 22 Cu    0.00218    0.00540    0.01291
 23 Cu    0.00561   -0.03489   -0.03303
 24 Cu   -0.07537    0.00998   -0.00034
 25 Cu    0.06757   -0.00105    0.00582
 26 Cu   -0.00985   -0.01129    0.01130
 27 Cu    0.03621    0.01418   -0.02102
 28 Cu    0.00631   -0.00073    0.11076
 29 Cu   -0.00958    0.00136    0.01632
 30 Cu   -0.00115   -0.00350   -0.00998
 31 Cu   -0.01046    0.07322   -0.02215
 32 Cu   -0.03631   -0.07052    0.08008
 33 Cu    0.00499    0.11551   -0.13502
 34 Cu   -0.00694    0.00300   -0.01270
 35 Cu    0.01729    0.08543   -0.12364
 36 N     0.34956    0.15775    0.06397
 37 O     0.27026   -0.19995   -0.25263
 38 C    -0.01487    0.16543    0.53701
 39 N    -0.38882    0.15195    0.18454
 40 H     0.10380   -0.13029   -0.05619
 41 H    -0.09977   -0.01612   -0.04954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.566564    3.160410   17.579728    ( 0.0000,  0.0000,  0.0000)
  37 O      1.729858    1.840084   20.564927    ( 0.0000,  0.0000,  0.0000)
  38 C      2.232696    0.982213   19.927253    ( 0.0000,  0.0000,  0.0000)
  39 N      2.893371    0.179951   19.280128    ( 0.0000,  0.0000,  0.0000)
  40 H      2.505795   -0.719662   19.014871    ( 0.0000,  0.0000,  0.0000)
  41 H      2.596807    3.239052   18.599074    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:25:33  -2.06   +inf  -154.245568    4      1      
iter:   2  13:27:38  -2.93  -2.99  -154.240591    3      1      
iter:   3  13:29:44  -3.55  -3.16  -154.237598    3      1      
iter:   4  13:31:51  -3.57  -3.26  -154.231000    4      1      
iter:   5  13:33:57  -4.07  -3.39  -154.230773    3      1      
iter:   6  13:36:04  -4.64  -3.37  -154.229722    3      1      
iter:   7  13:38:11  -4.16  -3.61  -154.229142    3      1      
iter:   8  13:40:17  -4.76  -3.65  -154.228216    3      1      
iter:   9  13:42:23  -4.99  -3.85  -154.228118    3      1      
iter:  10  13:44:30  -5.53  -3.96  -154.228054    2      1      
iter:  11  13:46:36  -5.40  -4.01  -154.228144    3      1      
iter:  12  13:48:42  -5.34  -4.00  -154.228329    3      1      
iter:  13  13:50:49  -5.94  -4.12  -154.228326    2      1      
iter:  14  13:52:55  -5.69  -4.16  -154.228069    3      1      
iter:  15  13:55:02  -6.33  -4.39  -154.228065    2      1      
iter:  16  13:57:08  -6.01  -4.40  -154.228009    2      1      
iter:  17  13:59:13  -6.04  -4.53  -154.228012    2      1      
iter:  18  14:01:16  -6.69  -4.63  -154.228017    2      1      
iter:  19  14:03:19  -7.05  -4.72  -154.228022    2      1      
iter:  20  14:05:22  -6.85  -4.75  -154.228023    2      1      
iter:  21  14:07:25  -7.46  -4.96  -154.228024    2      1      

Converged after 21 iterations.

Dipole moment: (-3.754817, -19.228975, 0.000645) |e|*Ang

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

Kinetic:       -450.435685
Potential:     +327.521697
External:        +0.000000
XC:             -37.990053
Entropy (-ST):   -0.327310
Local:           +6.839672
--------------------------
Free energy:   -154.391678
Extrapolated:  -154.228024

Fermi level: -4.62657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.36405    0.22208
  0   208     -4.93806    0.21278
  0   209     -4.93135    0.21215
  0   210     -4.89928    0.20858

  1   207     -4.97442    0.43114
  1   208     -4.73726    0.33402
  1   209     -4.67265    0.27253
  1   210     -4.36117    0.02922



Forces in eV/Ang:
  0 Cu   -0.00681    0.00756    0.04777
  1 Cu   -0.04244    0.01156   -0.15428
  2 Cu    0.01317    0.00998    0.00204
  3 Cu   -0.00443    0.00550   -0.00042
  4 Cu   -0.04280    0.06076   -0.00575
  5 Cu    0.04454   -0.10161   -0.12370
  6 Cu   -0.00014   -0.00490   -0.00457
  7 Cu    0.00894   -0.00279    0.02725
  8 Cu    0.07057   -0.05839   -0.00375
  9 Cu   -0.08301    0.09851   -0.12851
 10 Cu    0.00320    0.00068   -0.00558
 11 Cu   -0.01315   -0.01512   -0.00372
 12 Cu    0.08376   -0.03320   -0.01087
 13 Cu    0.00881    0.09696    0.00869
 14 Cu   -0.00039   -0.01240    0.01372
 15 Cu   -0.00987    0.01632   -0.04323
 16 Cu    0.03708    0.06708    0.06973
 17 Cu    0.04509   -0.00021   -0.01211
 18 Cu   -0.00088   -0.00560   -0.01142
 19 Cu   -0.08297   -0.01685   -0.02255
 20 Cu   -0.03374    0.01601    0.04061
 21 Cu    0.11963    0.08055   -0.07651
 22 Cu    0.00207    0.00581    0.01161
 23 Cu    0.00581   -0.03506   -0.03196
 24 Cu   -0.07609    0.01025    0.00030
 25 Cu    0.06768   -0.00054    0.00573
 26 Cu   -0.01008   -0.00971    0.01171
 27 Cu    0.03368    0.01648   -0.02066
 28 Cu    0.00602   -0.00128    0.11197
 29 Cu   -0.00993    0.00112    0.01616
 30 Cu   -0.00096   -0.00531   -0.00989
 31 Cu   -0.01789    0.07102   -0.01294
 32 Cu   -0.03654   -0.07099    0.08071
 33 Cu    0.00517    0.11516   -0.13581
 34 Cu   -0.00620    0.00337   -0.01200
 35 Cu    0.01615    0.08503   -0.11995
 36 N     0.32510    0.11170    0.07190
 37 O     0.15627   -0.14244   -0.16730
 38 C    -0.06369    0.12729    0.46240
 39 N    -0.48039    0.09080    0.10845
 40 H     0.09409   -0.08332   -0.03813
 41 H    -0.08603    0.01553   -0.07436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.566445    3.161031   17.579319    ( 0.0000,  0.0000,  0.0000)
  37 O      1.690601    1.834911   20.570600    ( 0.0000,  0.0000,  0.0000)
  38 C      2.206203    0.977318   19.943748    ( 0.0000,  0.0000,  0.0000)
  39 N      2.873932    0.181290   19.300856    ( 0.0000,  0.0000,  0.0000)
  40 H      2.502886   -0.716184   19.007590    ( 0.0000,  0.0000,  0.0000)
  41 H      2.581709    3.230368   18.600414    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:40  -2.05   +inf  -154.261404    4      1      
iter:   2  14:14:45  -2.93  -3.01  -154.257831    3      1      
iter:   3  14:16:51  -3.54  -3.16  -154.254810    3      1      
iter:   4  14:18:58  -3.56  -3.25  -154.247995    4      1      
iter:   5  14:21:04  -4.10  -3.39  -154.247804    3      1      
iter:   6  14:23:11  -4.77  -3.38  -154.246971    3      1      
iter:   7  14:25:17  -4.12  -3.56  -154.246125    3      1      
iter:   8  14:27:23  -4.80  -3.64  -154.245153    3      1      
iter:   9  14:29:30  -4.97  -3.84  -154.244993    3      1      
iter:  10  14:31:37  -5.44  -3.95  -154.244962    3      1      
iter:  11  14:33:43  -5.32  -4.00  -154.245093    3      1      
iter:  12  14:35:50  -5.51  -4.03  -154.245157    2      1      
iter:  13  14:37:56  -5.93  -4.19  -154.245186    2      1      
iter:  14  14:40:02  -5.74  -4.23  -154.244960    3      1      
iter:  15  14:42:07  -6.41  -4.34  -154.244953    2      1      
iter:  16  14:44:12  -6.52  -4.36  -154.244954    2      1      
iter:  17  14:46:18  -6.59  -4.48  -154.244958    2      1      
iter:  18  14:48:24  -6.64  -4.46  -154.244945    2      1      
iter:  19  14:50:27  -6.82  -4.71  -154.244953    2      1      
iter:  20  14:52:30  -7.51  -4.78  -154.244949    2      1      

Converged after 20 iterations.

Dipole moment: (-3.754015, -19.222465, -0.015551) |e|*Ang

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

Kinetic:       -450.453757
Potential:     +327.566517
External:        +0.000000
XC:             -38.018430
Entropy (-ST):   -0.327344
Local:           +6.824394
--------------------------
Free energy:   -154.408621
Extrapolated:  -154.244949

Fermi level: -4.64345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.38217    0.22208
  0   208     -4.95498    0.21278
  0   209     -4.94798    0.21213
  0   210     -4.91742    0.20874

  1   207     -4.99129    0.43114
  1   208     -4.75394    0.33386
  1   209     -4.68939    0.27239
  1   210     -4.37860    0.02937



Forces in eV/Ang:
  0 Cu   -0.00693    0.00759    0.05025
  1 Cu   -0.04276    0.01160   -0.15315
  2 Cu    0.01208    0.00877    0.00006
  3 Cu   -0.00484    0.00336   -0.00356
  4 Cu   -0.04273    0.06077   -0.00350
  5 Cu    0.04469   -0.10166   -0.12268
  6 Cu   -0.00041   -0.00467   -0.00578
  7 Cu    0.00709   -0.00328    0.02479
  8 Cu    0.07084   -0.05833   -0.00152
  9 Cu   -0.08304    0.09832   -0.12752
 10 Cu    0.00235    0.00031   -0.00706
 11 Cu   -0.01146   -0.01312   -0.00480
 12 Cu    0.08391   -0.03334   -0.00857
 13 Cu    0.00911    0.09677    0.00940
 14 Cu    0.00064   -0.01209    0.01154
 15 Cu   -0.00856    0.01577   -0.04938
 16 Cu    0.03709    0.06715    0.07188
 17 Cu    0.04515    0.00050   -0.01183
 18 Cu   -0.00004   -0.00416   -0.01282
 19 Cu   -0.08058   -0.01811   -0.03320
 20 Cu   -0.03382    0.01614    0.04283
 21 Cu    0.12004    0.08049   -0.07582
 22 Cu    0.00244    0.00565    0.01017
 23 Cu    0.00595   -0.03135   -0.03002
 24 Cu   -0.07623    0.01010    0.00252
 25 Cu    0.06761   -0.00082    0.00619
 26 Cu   -0.01058   -0.00953    0.01135
 27 Cu    0.03046    0.01560   -0.01987
 28 Cu    0.00595   -0.00144    0.11416
 29 Cu   -0.00997    0.00135    0.01605
 30 Cu   -0.00073   -0.00470   -0.01106
 31 Cu   -0.02128    0.06778   -0.00406
 32 Cu   -0.03676   -0.07093    0.08286
 33 Cu    0.00485    0.11483   -0.13567
 34 Cu   -0.00602    0.00222   -0.01227
 35 Cu    0.01566    0.08950   -0.11687
 36 N     0.30880    0.08972    0.09846
 37 O     0.08110   -0.07462   -0.12133
 38 C    -0.14328    0.11791    0.42352
 39 N    -0.51396    0.07228   -0.00393
 40 H     0.07629   -0.06643   -0.01930
 41 H    -0.05685    0.04816   -0.10553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.566160    3.161515   17.578586    ( 0.0000,  0.0000,  0.0000)
  37 O      1.651247    1.830135   20.575932    ( 0.0000,  0.0000,  0.0000)
  38 C      2.179329    0.972012   19.960367    ( 0.0000,  0.0000,  0.0000)
  39 N      2.854099    0.182336   19.320888    ( 0.0000,  0.0000,  0.0000)
  40 H      2.500669   -0.713156   19.000632    ( 0.0000,  0.0000,  0.0000)
  41 H      2.565863    3.221658   18.601217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:57:58  -2.05   +inf  -154.282357    4      1      
iter:   2  15:00:03  -2.93  -3.00  -154.278208    3      1      
iter:   3  15:02:10  -3.54  -3.15  -154.275036    3      1      
iter:   4  15:04:16  -3.56  -3.24  -154.268987    3      1      
iter:   5  15:06:23  -4.11  -3.36  -154.268842    3      1      
iter:   6  15:08:30  -4.70  -3.35  -154.267551    3      1      
iter:   7  15:10:37  -4.12  -3.57  -154.266730    3      1      
iter:   8  15:12:43  -4.73  -3.66  -154.265687    3      1      
iter:   9  15:14:50  -4.95  -3.88  -154.265592    3      1      
iter:  10  15:16:57  -5.52  -3.96  -154.265563    3      1      
iter:  11  15:19:04  -5.40  -4.02  -154.265669    3      1      
iter:  12  15:21:11  -5.49  -4.01  -154.265862    2      1      
iter:  13  15:23:17  -5.98  -4.10  -154.265862    2      1      
iter:  14  15:25:24  -5.60  -4.14  -154.265571    3      1      
iter:  15  15:27:31  -6.26  -4.34  -154.265566    2      1      
iter:  16  15:29:34  -6.43  -4.38  -154.265532    2      1      
iter:  17  15:31:38  -6.50  -4.54  -154.265519    2      1      
iter:  18  15:33:41  -7.08  -4.60  -154.265521    2      1      
iter:  19  15:35:44  -6.88  -4.75  -154.265537    2      1      
iter:  20  15:37:48  -7.50  -4.87  -154.265541    2      1      

Converged after 20 iterations.

Dipole moment: (-3.749290, -19.220161, -0.031312) |e|*Ang

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

Kinetic:       -450.385517
Potential:     +327.523137
External:        +0.000000
XC:             -38.041523
Entropy (-ST):   -0.327414
Local:           +6.802070
--------------------------
Free energy:   -154.429248
Extrapolated:  -154.265541

Fermi level: -4.66111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.40099    0.22209
  0   208     -4.97294    0.21281
  0   209     -4.96563    0.21213
  0   210     -4.93649    0.20892

  1   207     -5.00889    0.43113
  1   208     -4.77148    0.33375
  1   209     -4.70690    0.27223
  1   210     -4.39688    0.02954



Forces in eV/Ang:
  0 Cu   -0.00687    0.00782    0.04715
  1 Cu   -0.04288    0.01143   -0.15381
  2 Cu    0.01068    0.00780    0.00053
  3 Cu   -0.00404    0.00361    0.00097
  4 Cu   -0.04259    0.06065   -0.00658
  5 Cu    0.04457   -0.10185   -0.12343
  6 Cu   -0.00060   -0.00472   -0.00471
  7 Cu    0.00754   -0.00375    0.02780
  8 Cu    0.07113   -0.05815   -0.00476
  9 Cu   -0.08314    0.09844   -0.12850
 10 Cu    0.00187    0.00029   -0.00656
 11 Cu   -0.00871   -0.01044   -0.00082
 12 Cu    0.08401   -0.03342   -0.01167
 13 Cu    0.00924    0.09637    0.00826
 14 Cu    0.00109   -0.01241    0.01169
 15 Cu   -0.00990    0.01472   -0.04947
 16 Cu    0.03700    0.06697    0.06887
 17 Cu    0.04511    0.00060   -0.01311
 18 Cu   -0.00045   -0.00347   -0.01135
 19 Cu   -0.08224   -0.02157   -0.03953
 20 Cu   -0.03397    0.01634    0.03970
 21 Cu    0.11999    0.08079   -0.07728
 22 Cu    0.00233    0.00529    0.01032
 23 Cu    0.00565   -0.02998   -0.02351
 24 Cu   -0.07649    0.01002   -0.00095
 25 Cu    0.06766   -0.00092    0.00479
 26 Cu   -0.01021   -0.00916    0.01316
 27 Cu    0.02924    0.01518   -0.01546
 28 Cu    0.00585   -0.00178    0.11108
 29 Cu   -0.00970    0.00155    0.01396
 30 Cu    0.00038   -0.00415   -0.00993
 31 Cu   -0.02396    0.06431    0.00523
 32 Cu   -0.03699   -0.07085    0.07965
 33 Cu    0.00512    0.11501   -0.13790
 34 Cu   -0.00550    0.00240   -0.01013
 35 Cu    0.01433    0.09578   -0.11221
 36 N     0.29039    0.07175    0.13115
 37 O    -0.00036   -0.01112   -0.03973
 38 C    -0.25412    0.17204    0.35598
 39 N    -0.48092    0.02573    0.03710
 40 H     0.06089   -0.03046    0.00593
 41 H    -0.04356    0.07328   -0.13454

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.566392    3.161819   17.579442    ( 0.0000,  0.0000,  0.0000)
  37 O      1.612130    1.826923   20.583646    ( 0.0000,  0.0000,  0.0000)
  38 C      2.150073    0.969084   19.976077    ( 0.0000,  0.0000,  0.0000)
  39 N      2.836251    0.183173   19.342442    ( 0.0000,  0.0000,  0.0000)
  40 H      2.497919   -0.709919   18.994216    ( 0.0000,  0.0000,  0.0000)
  41 H      2.551752    3.214340   18.602107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:03  -2.04   +inf  -154.291819    3      1      
iter:   2  15:45:09  -2.94  -3.27  -154.293945    2      1      
iter:   3  15:47:15  -3.56  -3.34  -154.292701    2      1      
iter:   4  15:49:21  -3.68  -3.39  -154.287817    2      1      
iter:   5  15:51:28  -4.24  -3.58  -154.287617    2      1      
iter:   6  15:53:34  -4.77  -3.65  -154.287388    3      1      
iter:   7  15:55:41  -4.41  -3.68  -154.286513    3      1      
iter:   8  15:57:48  -5.16  -3.86  -154.286365    3      1      
iter:   9  15:59:55  -5.32  -4.04  -154.286374    3      1      
iter:  10  16:02:01  -5.24  -4.03  -154.286461    3      1      
iter:  11  16:04:08  -5.40  -4.19  -154.286307    3      1      
iter:  12  16:06:14  -6.13  -4.42  -154.286305    2      1      
iter:  13  16:08:21  -6.05  -4.45  -154.286332    2      1      
iter:  14  16:10:27  -6.19  -4.52  -154.286335    2      1      
iter:  15  16:12:34  -7.17  -4.57  -154.286327    2      1      
iter:  16  16:14:41  -7.14  -4.61  -154.286318    2      1      
iter:  17  16:16:47  -6.72  -4.72  -154.286310    2      1      
iter:  18  16:18:54  -6.98  -4.83  -154.286307    2      1      
iter:  19  16:20:59  -7.64  -4.88  -154.286307    2      1      

Converged after 19 iterations.

Dipole moment: (-3.746561, -19.216984, -0.047593) |e|*Ang

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

Kinetic:       -450.706989
Potential:     +327.768824
External:        +0.000000
XC:             -37.976109
Entropy (-ST):   -0.327500
Local:           +6.791718
--------------------------
Free energy:   -154.450057
Extrapolated:  -154.286307

Fermi level: -4.67888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.41951    0.22209
  0   208     -4.99075    0.21281
  0   209     -4.98316    0.21210
  0   210     -4.95544    0.20906

  1   207     -5.02651    0.43111
  1   208     -4.78900    0.33354
  1   209     -4.72456    0.27211
  1   210     -4.41519    0.02969



Forces in eV/Ang:
  0 Cu   -0.00665    0.00795    0.04661
  1 Cu   -0.04267    0.01164   -0.15340
  2 Cu    0.00998    0.00764   -0.00035
  3 Cu   -0.00439    0.00345    0.00038
  4 Cu   -0.04253    0.06068   -0.00700
  5 Cu    0.04469   -0.10185   -0.12303
  6 Cu   -0.00053   -0.00514   -0.00511
  7 Cu    0.00683   -0.00407    0.02719
  8 Cu    0.07151   -0.05796   -0.00540
  9 Cu   -0.08303    0.09851   -0.12839
 10 Cu    0.00177    0.00046   -0.00733
 11 Cu   -0.00750   -0.01002   -0.00100
 12 Cu    0.08414   -0.03353   -0.01214
 13 Cu    0.00925    0.09622    0.00841
 14 Cu    0.00218   -0.01156    0.01140
 15 Cu   -0.00956    0.01528   -0.05374
 16 Cu    0.03696    0.06678    0.06818
 17 Cu    0.04513    0.00066   -0.01326
 18 Cu    0.00006   -0.00320   -0.01084
 19 Cu   -0.07465   -0.01755   -0.04234
 20 Cu   -0.03421    0.01660    0.03915
 21 Cu    0.11988    0.08087   -0.07745
 22 Cu    0.00269    0.00544    0.00929
 23 Cu    0.00652   -0.02894   -0.02141
 24 Cu   -0.07690    0.00995   -0.00157
 25 Cu    0.06748   -0.00095    0.00430
 26 Cu   -0.01111   -0.00860    0.01347
 27 Cu    0.02761    0.01513   -0.01462
 28 Cu    0.00583   -0.00219    0.11054
 29 Cu   -0.00975    0.00162    0.01322
 30 Cu    0.00034   -0.00500   -0.00946
 31 Cu   -0.03034    0.06392    0.01524
 32 Cu   -0.03722   -0.07077    0.07883
 33 Cu    0.00510    0.11473   -0.13885
 34 Cu   -0.00588    0.00171   -0.00979
 35 Cu    0.01219    0.08960   -0.10338
 36 N     0.26607    0.04290    0.10240
 37 O     0.02342    0.04466   -0.03460
 38 C    -0.21856    0.08878    0.24955
 39 N    -0.45192    0.11178    0.14262
 40 H     0.05596    0.06361    0.05766
 41 H    -0.04454    0.07894   -0.12176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.566202    3.161880   17.579837    ( 0.0000,  0.0000,  0.0000)
  37 O      1.572871    1.823794   20.590642    ( 0.0000,  0.0000,  0.0000)
  38 C      2.121158    0.965690   19.991534    ( 0.0000,  0.0000,  0.0000)
  39 N      2.818318    0.184402   19.364341    ( 0.0000,  0.0000,  0.0000)
  40 H      2.495128   -0.706069   18.988659    ( 0.0000,  0.0000,  0.0000)
  41 H      2.536743    3.206733   18.602777    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:30:20  -2.04   +inf  -154.306265    3      1      
iter:   2  16:32:25  -2.93  -3.26  -154.308461    2      1      
iter:   3  16:34:31  -3.54  -3.33  -154.306680    2      1      
iter:   4  16:36:38  -3.66  -3.39  -154.302052    2      1      
iter:   5  16:38:44  -4.27  -3.54  -154.301881    2      1      
iter:   6  16:40:51  -4.75  -3.60  -154.301442    3      1      
iter:   7  16:42:57  -4.38  -3.66  -154.300532    3      1      
iter:   8  16:45:04  -4.95  -3.83  -154.300297    3      1      
iter:   9  16:47:10  -5.08  -4.06  -154.300341    2      1      
iter:  10  16:49:17  -5.32  -4.03  -154.300395    3      1      
iter:  11  16:51:23  -5.37  -4.16  -154.300493    2      1      
iter:  12  16:53:30  -6.10  -4.21  -154.300454    2      1      
iter:  13  16:55:37  -5.82  -4.24  -154.300278    3      1      
iter:  14  16:57:43  -5.82  -4.48  -154.300265    3      1      
iter:  15  16:59:49  -6.38  -4.45  -154.300265    2      1      
iter:  16  17:01:55  -6.58  -4.47  -154.300264    2      1      
iter:  17  17:04:01  -6.77  -4.70  -154.300266    2      1      
iter:  18  17:06:08  -7.01  -4.90  -154.300268    2      1      
iter:  19  17:08:12  -6.94  -4.95  -154.300275    2      1      
iter:  20  17:10:17  -7.69  -5.00  -154.300270    2      1      

Converged after 20 iterations.

Dipole moment: (-3.746518, -19.208944, -0.064752) |e|*Ang

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

Kinetic:       -451.056466
Potential:     +328.019557
External:        +0.000000
XC:             -37.906979
Entropy (-ST):   -0.327557
Local:           +6.807397
--------------------------
Free energy:   -154.464048
Extrapolated:  -154.300270

Fermi level: -4.69677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.43807    0.22209
  0   208     -5.00853    0.21280
  0   209     -5.00065    0.21207
  0   210     -4.97443    0.20920

  1   207     -5.04420    0.43109
  1   208     -4.80658    0.33330
  1   209     -4.74252    0.27219
  1   210     -4.43342    0.02979



Forces in eV/Ang:
  0 Cu   -0.00666    0.00803    0.04898
  1 Cu   -0.04297    0.01188   -0.15185
  2 Cu    0.00904    0.00667   -0.00191
  3 Cu   -0.00457    0.00212   -0.00170
  4 Cu   -0.04239    0.06072   -0.00486
  5 Cu    0.04490   -0.10206   -0.12146
  6 Cu   -0.00079   -0.00529   -0.00597
  7 Cu    0.00573   -0.00450    0.02507
  8 Cu    0.07171   -0.05789   -0.00333
  9 Cu   -0.08316    0.09834   -0.12712
 10 Cu    0.00070    0.00034   -0.00846
 11 Cu   -0.00647   -0.00833   -0.00204
 12 Cu    0.08423   -0.03358   -0.00997
 13 Cu    0.00944    0.09618    0.00943
 14 Cu    0.00265   -0.01101    0.00973
 15 Cu   -0.00901    0.01477   -0.05729
 16 Cu    0.03693    0.06682    0.07013
 17 Cu    0.04506    0.00115   -0.01250
 18 Cu    0.00075   -0.00252   -0.01114
 19 Cu   -0.07134   -0.01721   -0.05045
 20 Cu   -0.03426    0.01666    0.04121
 21 Cu    0.12030    0.08073   -0.07641
 22 Cu    0.00304    0.00510    0.00794
 23 Cu    0.00742   -0.02686   -0.01978
 24 Cu   -0.07703    0.00978    0.00047
 25 Cu    0.06762   -0.00108    0.00515
 26 Cu   -0.01117   -0.00811    0.01322
 27 Cu    0.02575    0.01442   -0.01409
 28 Cu    0.00570   -0.00232    0.11249
 29 Cu   -0.00981    0.00185    0.01358
 30 Cu    0.00045   -0.00443   -0.00974
 31 Cu   -0.03550    0.06229    0.02405
 32 Cu   -0.03744   -0.07075    0.08073
 33 Cu    0.00487    0.11446   -0.13831
 34 Cu   -0.00524    0.00100   -0.00984
 35 Cu    0.01044    0.08570   -0.09682
 36 N     0.24932    0.02733    0.10684
 37 O     0.12745   -0.00134   -0.06774
 38 C    -0.21417    0.14232    0.20118
 39 N    -0.24502    0.08539    0.08380
 40 H     0.06256    0.17140    0.11495
 41 H    -0.03536    0.08017   -0.12981

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.566641    3.161607   17.581192    ( 0.0000,  0.0000,  0.0000)
  37 O      1.533688    1.819992   20.597731    ( 0.0000,  0.0000,  0.0000)
  38 C      2.090324    0.962867   20.006303    ( 0.0000,  0.0000,  0.0000)
  39 N      2.801702    0.185291   19.385873    ( 0.0000,  0.0000,  0.0000)
  40 H      2.492351   -0.700785   18.984221    ( 0.0000,  0.0000,  0.0000)
  41 H      2.519485    3.198743   18.603155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:34  -2.02   +inf  -154.311155    3      1      
iter:   2  17:17:39  -2.91  -3.33  -154.314216    2      1      
iter:   3  17:19:45  -3.54  -3.35  -154.313566    2      1      
iter:   4  17:21:52  -3.64  -3.39  -154.309203    3      1      
iter:   5  17:23:59  -4.28  -3.54  -154.309032    2      1      
iter:   6  17:26:06  -4.65  -3.57  -154.308424    3      1      
iter:   7  17:28:13  -4.36  -3.68  -154.308178    2      1      
iter:   8  17:30:20  -5.20  -3.76  -154.307873    3      1      
iter:   9  17:32:26  -5.22  -3.85  -154.307615    3      1      
iter:  10  17:34:33  -5.24  -4.11  -154.307760    3      1      
iter:  11  17:36:39  -5.66  -4.03  -154.307766    2      1      
iter:  12  17:38:45  -5.88  -4.13  -154.307790    3      1      
iter:  13  17:40:50  -6.28  -4.29  -154.307769    2      1      
iter:  14  17:42:56  -6.45  -4.34  -154.307707    2      1      
iter:  15  17:45:02  -5.87  -4.45  -154.307615    3      1      
iter:  16  17:47:08  -6.41  -4.59  -154.307616    2      1      
iter:  17  17:49:13  -6.84  -4.54  -154.307634    2      1      
iter:  18  17:51:19  -6.89  -4.53  -154.307634    2      1      
iter:  19  17:53:25  -6.72  -4.88  -154.307651    2      1      
iter:  20  17:55:29  -7.29  -4.99  -154.307655    2      1      
iter:  21  17:57:32  -7.87  -5.01  -154.307648    2      1      

Converged after 21 iterations.

Dipole moment: (-3.745956, -19.204818, -0.078406) |e|*Ang

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

Kinetic:       -451.428088
Potential:     +328.281158
External:        +0.000000
XC:             -37.826714
Entropy (-ST):   -0.327671
Local:           +6.829832
--------------------------
Free energy:   -154.471483
Extrapolated:  -154.307648

Fermi level: -4.71141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.45307    0.22209
  0   208     -5.02297    0.21278
  0   209     -5.01482    0.21202
  0   210     -4.98999    0.20931

  1   207     -5.05856    0.43105
  1   208     -4.82070    0.33285
  1   209     -4.75751    0.27256
  1   210     -4.44843    0.02989



Forces in eV/Ang:
  0 Cu   -0.00664    0.00822    0.05015
  1 Cu   -0.04301    0.01220   -0.15065
  2 Cu    0.00808    0.00593   -0.00353
  3 Cu   -0.00456    0.00109   -0.00240
  4 Cu   -0.04226    0.06072   -0.00375
  5 Cu    0.04511   -0.10224   -0.12035
  6 Cu   -0.00114   -0.00550   -0.00666
  7 Cu    0.00468   -0.00471    0.02430
  8 Cu    0.07188   -0.05786   -0.00243
  9 Cu   -0.08321    0.09827   -0.12639
 10 Cu    0.00005    0.00029   -0.00937
 11 Cu   -0.00509   -0.00692   -0.00231
 12 Cu    0.08434   -0.03354   -0.00892
 13 Cu    0.00958    0.09621    0.00996
 14 Cu    0.00360   -0.01030    0.00893
 15 Cu   -0.00853    0.01478   -0.05998
 16 Cu    0.03694    0.06681    0.07109
 17 Cu    0.04510    0.00139   -0.01211
 18 Cu    0.00163   -0.00209   -0.01086
 19 Cu   -0.06389   -0.01359   -0.05505
 20 Cu   -0.03427    0.01672    0.04210
 21 Cu    0.12059    0.08067   -0.07595
 22 Cu    0.00318    0.00505    0.00681
 23 Cu    0.00817   -0.02509   -0.01750
 24 Cu   -0.07728    0.00966    0.00129
 25 Cu    0.06754   -0.00112    0.00549
 26 Cu   -0.01179   -0.00736    0.01361
 27 Cu    0.02361    0.01402   -0.01266
 28 Cu    0.00553   -0.00252    0.11347
 29 Cu   -0.00995    0.00199    0.01322
 30 Cu    0.00070   -0.00450   -0.00965
 31 Cu   -0.04057    0.06076    0.03516
 32 Cu   -0.03769   -0.07082    0.08151
 33 Cu    0.00475    0.11412   -0.13857
 34 Cu   -0.00483    0.00029   -0.00950
 35 Cu    0.00752    0.07461   -0.08416
 36 N     0.21026    0.00361    0.06984
 37 O     0.10298   -0.07618    0.02674
 38 C    -0.04569   -0.04649    0.01405
 39 N    -0.09699    0.20079    0.26450
 40 H     0.05081    0.24008    0.15834
 41 H    -0.02363    0.07214   -0.10571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.567204    3.161008   17.582612    ( 0.0000,  0.0000,  0.0000)
  37 O      1.494672    1.815550   20.605352    ( 0.0000,  0.0000,  0.0000)
  38 C      2.060882    0.959952   20.020252    ( 0.0000,  0.0000,  0.0000)
  39 N      2.786340    0.187275   19.407868    ( 0.0000,  0.0000,  0.0000)
  40 H      2.488707   -0.694387   18.980284    ( 0.0000,  0.0000,  0.0000)
  41 H      2.503743    3.191342   18.603485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:02:48  -2.03   +inf  -154.313016    3      1      
iter:   2  18:04:53  -2.92  -3.36  -154.316026    2      1      
iter:   3  18:06:59  -3.54  -3.37  -154.314848    2      1      
iter:   4  18:09:06  -3.67  -3.43  -154.311099    2      1      
iter:   5  18:11:12  -4.35  -3.58  -154.310741    3      1      
iter:   6  18:13:19  -4.38  -3.65  -154.309961    3      1      
iter:   7  18:15:26  -4.51  -3.73  -154.309914    3      1      
iter:   8  18:17:32  -5.27  -3.86  -154.309682    3      1      
iter:   9  18:19:39  -5.21  -3.98  -154.309702    3      1      
iter:  10  18:21:45  -5.31  -4.03  -154.309940    3      1      
iter:  11  18:23:52  -5.88  -4.01  -154.309879    3      1      
iter:  12  18:25:58  -5.98  -4.14  -154.309793    3      1      
