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

User:   hao@node488.cluster
Date:   Sun Jun 27 16:27:07 2021
Arch:   x86_64
Pid:    45124
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: 84.48 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

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579118    3.154202   17.586779    ( 0.0000,  0.0000,  0.0000)
  37 O      3.142547    0.881825   20.572593    ( 0.0000,  0.0000,  0.0000)
  38 C      2.013831    0.638148   20.318086    ( 0.0000,  0.0000,  0.0000)
  39 N      0.816350    0.415031   20.213279    ( 0.0000,  0.0000,  0.0000)
  40 H      0.407638    0.234696   19.299449    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624912    3.149171   18.608309    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:29:57  +1.05   +inf  -186.031826    4      1      
iter:   2  16:32:05  -0.31  -1.20  -182.694934    34     1      
iter:   3  16:34:13  -0.95  -1.20  -171.981691    35     1      
iter:   4  16:36:22  -0.31  -1.28  -155.603332    34     1      
iter:   5  16:38:30  -1.36  -1.61  -155.718027    5      1      
iter:   6  16:40:38  -1.76  -1.64  -155.555619    35     1      
iter:   7  16:42:45  -1.29  -1.70  -155.032364    34     1      
iter:   8  16:44:53  -2.21  -1.91  -154.905310    4      1      
iter:   9  16:47:01  -1.70  -1.91  -155.262545    3      1      
iter:  10  16:49:09  -1.51  -1.90  -154.878701    4      1      
iter:  11  16:51:17  -2.28  -2.18  -154.628450    4      1      
iter:  12  16:53:25  -2.13  -2.32  -154.602069    4      1      
iter:  13  16:55:34  -1.82  -2.26  -154.751392    4      1      
iter:  14  16:57:42  -2.64  -2.60  -154.772436    3      1      
iter:  15  16:59:49  -2.92  -2.65  -154.531918    3      1      
iter:  16  17:01:57  -2.79  -2.73  -154.476302    4      1      
iter:  17  17:04:04  -3.29  -2.81  -154.437742    3      1      
iter:  18  17:06:12  -3.14  -2.84  -154.438048    4      1      
iter:  19  17:08:21  -4.21  -2.79  -154.429852    3      1      
iter:  20  17:10:29  -3.70  -2.85  -154.418494    3      1      
iter:  21  17:12:37  -3.10  -2.93  -154.428359    3      1      
iter:  22  17:14:44  -3.49  -3.08  -154.425399    4      1      
iter:  23  17:16:52  -3.82  -3.09  -154.417804    3      1      
iter:  24  17:19:00  -4.49  -3.35  -154.413925    3      1      
iter:  25  17:21:08  -4.13  -3.38  -154.407111    3      1      
iter:  26  17:23:16  -4.09  -3.41  -154.406556    3      1      
iter:  27  17:25:23  -4.46  -3.48  -154.406341    3      1      
iter:  28  17:27:31  -4.92  -3.51  -154.406651    2      1      
iter:  29  17:29:39  -5.06  -3.54  -154.406320    3      1      
iter:  30  17:31:47  -5.55  -3.62  -154.406342    3      1      
iter:  31  17:33:56  -5.15  -3.66  -154.406396    2      1      
iter:  32  17:36:05  -5.59  -3.85  -154.406480    2      1      
iter:  33  17:38:13  -5.09  -3.96  -154.406167    2      1      
iter:  34  17:40:22  -5.85  -4.21  -154.406143    2      1      
iter:  35  17:42:30  -6.15  -4.22  -154.406092    2      1      
iter:  36  17:44:37  -6.06  -4.29  -154.406084    2      1      
iter:  37  17:46:45  -6.05  -4.37  -154.406174    2      1      
iter:  38  17:48:53  -6.58  -4.54  -154.406196    2      1      
iter:  39  17:51:01  -7.37  -4.64  -154.406189    2      1      
iter:  40  17:53:09  -6.85  -4.67  -154.406144    2      1      
iter:  41  17:55:16  -6.86  -4.75  -154.406135    2      1      
iter:  42  17:57:24  -7.12  -4.78  -154.406133    2      1      
iter:  43  17:59:32  -7.71  -4.93  -154.406131    2      1      

Converged after 43 iterations.

Dipole moment: (-5.058079, -19.439802, -0.354915) |e|*Ang

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

Kinetic:       -451.521788
Potential:     +328.172714
External:        +0.000000
XC:             -37.641338
Entropy (-ST):   -0.327060
Local:           +6.747810
--------------------------
Free energy:   -154.569661
Extrapolated:  -154.406131

Fermi level: -5.01371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.75792    0.22209
  0   208     -5.33182    0.21336
  0   209     -5.31197    0.21151
  0   210     -5.29075    0.20912

  1   207     -5.35309    0.43000
  1   208     -5.12204    0.33205
  1   209     -5.05902    0.27172
  1   210     -4.75197    0.03023



Forces in eV/Ang:
  0 Cu   -0.00639    0.00805    0.04944
  1 Cu   -0.04403    0.00999   -0.15084
  2 Cu    0.00973    0.01043   -0.00636
  3 Cu    0.00009   -0.00002   -0.02404
  4 Cu   -0.04335    0.05833   -0.00394
  5 Cu    0.04304   -0.09881   -0.12724
  6 Cu   -0.00176   -0.00307    0.00873
  7 Cu    0.01364   -0.01862    0.02270
  8 Cu    0.07108   -0.05681   -0.00470
  9 Cu   -0.08300    0.09698   -0.13166
 10 Cu    0.00266   -0.00449   -0.01089
 11 Cu   -0.01644    0.00906    0.01677
 12 Cu    0.08367   -0.03107   -0.00869
 13 Cu    0.00974    0.09641    0.01375
 14 Cu   -0.00241   -0.00627    0.00087
 15 Cu   -0.01042    0.00023   -0.00344
 16 Cu    0.03912    0.06499    0.07166
 17 Cu    0.04553    0.00464   -0.01421
 18 Cu    0.00066   -0.00413   -0.00077
 19 Cu    0.00194   -0.01290    0.05524
 20 Cu   -0.03318    0.01744    0.03843
 21 Cu    0.12018    0.07867   -0.08266
 22 Cu    0.00595    0.00195    0.00887
 23 Cu    0.00665   -0.00096   -0.00118
 24 Cu   -0.07627    0.01087    0.00104
 25 Cu    0.06737   -0.00167    0.00445
 26 Cu   -0.00432   -0.01156    0.00199
 27 Cu    0.01406    0.00716    0.01346
 28 Cu    0.00443   -0.00382    0.11233
 29 Cu   -0.00979    0.00283    0.01277
 30 Cu   -0.00070   -0.00204   -0.00013
 31 Cu   -0.01439    0.00885   -0.00787
 32 Cu   -0.03720   -0.07048    0.07679
 33 Cu    0.00380    0.11366   -0.14135
 34 Cu   -0.00932   -0.00080   -0.01146
 35 Cu    0.01207    0.00495   -0.00687
 36 N     0.02522    0.00767    0.00007
 37 O    -0.18946   -0.24757   -0.03209
 38 C     0.51226    0.12225    0.18151
 39 N    -0.58694    0.00928   -0.14333
 40 H    -0.08573    0.03098    0.02465
 41 H    -0.00085    0.00694    0.00248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579481    3.154320   17.586779    ( 0.0000,  0.0000,  0.0000)
  37 O      3.140778    0.878385   20.571490    ( 0.0000,  0.0000,  0.0000)
  38 C      2.022376    0.639255   20.320045    ( 0.0000,  0.0000,  0.0000)
  39 N      0.809436    0.413778   20.210557    ( 0.0000,  0.0000,  0.0000)
  40 H      0.408147    0.233422   19.299113    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624886    3.149333   18.608343    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:11  -3.03   +inf  -154.419220    3      1      
iter:   2  18:11:19  -3.88  -3.29  -154.416526    3      1      
iter:   3  18:13:27  -3.61  -3.34  -154.404048    3      1      
iter:   4  18:15:35  -4.34  -3.42  -154.402839    3      1      
iter:   5  18:17:42  -4.81  -3.62  -154.402825    2      1      
iter:   6  18:19:51  -4.65  -3.62  -154.402919    3      1      
iter:   7  18:21:59  -4.39  -3.54  -154.402003    3      1      
iter:   8  18:24:06  -4.94  -3.64  -154.401752    3      1      
iter:   9  18:26:14  -4.90  -3.71  -154.401078    3      1      
iter:  10  18:28:21  -5.29  -4.23  -154.401070    2      1      
iter:  11  18:30:29  -6.16  -4.24  -154.401062    2      1      
iter:  12  18:32:37  -6.58  -4.26  -154.401056    1      1      
iter:  13  18:34:45  -5.30  -4.29  -154.401198    3      1      
iter:  14  18:36:53  -6.04  -4.47  -154.401219    2      1      
iter:  15  18:38:56  -6.81  -4.42  -154.401200    2      1      
iter:  16  18:40:59  -7.19  -4.40  -154.401182    2      1      
iter:  17  18:43:03  -6.81  -4.39  -154.401133    2      1      
iter:  18  18:45:06  -6.19  -4.42  -154.401068    2      1      
iter:  19  18:47:09  -6.00  -4.53  -154.401052    2      1      
iter:  20  18:49:12  -6.61  -4.77  -154.401054    2      1      
iter:  21  18:51:15  -7.31  -4.83  -154.401056    2      1      
iter:  22  18:53:18  -7.70  -4.95  -154.401058    2      1      

Converged after 22 iterations.

Dipole moment: (-5.021987, -19.491981, -0.342106) |e|*Ang

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

Kinetic:       -452.143583
Potential:     +328.749148
External:        +0.000000
XC:             -37.588810
Entropy (-ST):   -0.327135
Local:           +6.745755
--------------------------
Free energy:   -154.564625
Extrapolated:  -154.401058

Fermi level: -4.99992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74398    0.22209
  0   208     -5.31738    0.21330
  0   209     -5.29811    0.21150
  0   210     -5.27676    0.20910

  1   207     -5.33935    0.43001
  1   208     -5.10816    0.33198
  1   209     -5.04542    0.27192
  1   210     -4.73828    0.03026



Forces in eV/Ang:
  0 Cu   -0.00638    0.00797    0.04878
  1 Cu   -0.04327    0.01025   -0.15111
  2 Cu    0.01173    0.01211   -0.00625
  3 Cu    0.00097   -0.00139   -0.02779
  4 Cu   -0.04338    0.05826   -0.00452
  5 Cu    0.04364   -0.09837   -0.12719
  6 Cu   -0.00138   -0.00190    0.00822
  7 Cu    0.01340   -0.01572    0.02183
  8 Cu    0.07095   -0.05668   -0.00477
  9 Cu   -0.08317    0.09699   -0.13098
 10 Cu    0.00432   -0.00525   -0.01095
 11 Cu   -0.01507    0.00906    0.01510
 12 Cu    0.08354   -0.03103   -0.00868
 13 Cu    0.00884    0.09682    0.01365
 14 Cu   -0.00239   -0.00555    0.00022
 15 Cu   -0.00918   -0.00194   -0.00665
 16 Cu    0.03908    0.06488    0.07175
 17 Cu    0.04563    0.00454   -0.01347
 18 Cu    0.00085   -0.00462   -0.00089
 19 Cu    0.00279   -0.01091    0.05240
 20 Cu   -0.03315    0.01747    0.03838
 21 Cu    0.11999    0.07779   -0.08296
 22 Cu    0.00469    0.00107    0.00770
 23 Cu    0.00560   -0.00029   -0.00179
 24 Cu   -0.07619    0.01087    0.00037
 25 Cu    0.06743   -0.00153    0.00404
 26 Cu   -0.00654   -0.00997    0.00098
 27 Cu    0.01185    0.00557    0.01438
 28 Cu    0.00451   -0.00387    0.11250
 29 Cu   -0.01056    0.00346    0.01258
 30 Cu   -0.00110   -0.00280   -0.00048
 31 Cu   -0.01268    0.00833   -0.01021
 32 Cu   -0.03712   -0.07032    0.07686
 33 Cu    0.00418    0.11278   -0.14196
 34 Cu   -0.00963   -0.00312   -0.01152
 35 Cu    0.01156    0.00637   -0.00866
 36 N     0.01861    0.00197    0.00356
 37 O     0.72796   -0.03840    0.19880
 38 C    -1.52856   -0.30440   -0.23213
 39 N     0.55162    0.29846    0.28258
 40 H    -0.11236   -0.00186   -0.20101
 41 H    -0.00275    0.01090    0.00026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579994    3.154451   17.586814    ( 0.0000,  0.0000,  0.0000)
  37 O      3.147443    0.875023   20.572098    ( 0.0000,  0.0000,  0.0000)
  38 C      2.015009    0.636610   20.318904    ( 0.0000,  0.0000,  0.0000)
  39 N      0.810133    0.414729   20.210577    ( 0.0000,  0.0000,  0.0000)
  40 H      0.408717    0.231006   19.296229    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624824    3.149634   18.608375    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:23  -3.11   +inf  -154.431662    4      1      
iter:   2  19:08:31  -3.99  -3.04  -154.424589    3      1      
iter:   3  19:10:38  -4.13  -3.19  -154.417484    3      1      
iter:   4  19:12:46  -3.92  -3.33  -154.411358    4      1      
iter:   5  19:14:54  -4.73  -3.47  -154.411469    2      1      
iter:   6  19:17:01  -4.54  -3.47  -154.411429    3      1      
iter:   7  19:19:09  -4.39  -3.41  -154.409952    2      1      
iter:   8  19:21:17  -5.23  -3.57  -154.409857    2      1      
iter:   9  19:23:25  -4.72  -3.58  -154.409095    3      1      
iter:  10  19:25:34  -4.75  -3.82  -154.409010    3      1      
iter:  11  19:27:42  -5.52  -3.98  -154.408801    2      1      
iter:  12  19:29:50  -5.06  -4.04  -154.408690    3      1      
iter:  13  19:31:58  -5.41  -4.13  -154.408747    3      1      
iter:  14  19:34:06  -6.17  -4.18  -154.408728    3      1      
iter:  15  19:36:09  -6.03  -4.22  -154.408700    3      1      
iter:  16  19:38:12  -6.44  -4.37  -154.408685    2      1      
iter:  17  19:40:14  -6.41  -4.46  -154.408659    3      1      
iter:  18  19:42:17  -6.23  -4.53  -154.408668    2      1      
iter:  19  19:44:20  -6.35  -4.61  -154.408700    2      1      
iter:  20  19:46:22  -6.69  -4.66  -154.408719    2      1      
iter:  21  19:48:25  -7.18  -4.72  -154.408714    2      1      
iter:  22  19:50:28  -7.48  -4.82  -154.408698    2      1      

Converged after 22 iterations.

Dipole moment: (-5.039822, -19.498807, -0.351503) |e|*Ang

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

Kinetic:       -452.969076
Potential:     +329.406726
External:        +0.000000
XC:             -37.412918
Entropy (-ST):   -0.327048
Local:           +6.730095
--------------------------
Free energy:   -154.572222
Extrapolated:  -154.408698

Fermi level: -5.00937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.75355    0.22209
  0   208     -5.32745    0.21336
  0   209     -5.30769    0.21151
  0   210     -5.28648    0.20913

  1   207     -5.34873    0.43000
  1   208     -5.11776    0.33210
  1   209     -5.05469    0.27173
  1   210     -4.74762    0.03023



Forces in eV/Ang:
  0 Cu   -0.00636    0.00802    0.05105
  1 Cu   -0.04413    0.01011   -0.14917
  2 Cu    0.00998    0.01038   -0.00702
  3 Cu    0.00022    0.00007   -0.02515
  4 Cu   -0.04337    0.05851   -0.00232
  5 Cu    0.04313   -0.09887   -0.12556
  6 Cu   -0.00178   -0.00384    0.00694
  7 Cu    0.01410   -0.01849    0.02155
  8 Cu    0.07116   -0.05684   -0.00301
  9 Cu   -0.08301    0.09685   -0.12968
 10 Cu    0.00164   -0.00423   -0.01229
 11 Cu   -0.01721    0.00888    0.01475
 12 Cu    0.08372   -0.03111   -0.00705
 13 Cu    0.00973    0.09649    0.01521
 14 Cu   -0.00275   -0.00537    0.00051
 15 Cu   -0.01151    0.00013   -0.00610
 16 Cu    0.03916    0.06509    0.07332
 17 Cu    0.04548    0.00475   -0.01258
 18 Cu    0.00158   -0.00460   -0.00099
 19 Cu    0.00607   -0.00923    0.05551
 20 Cu   -0.03322    0.01743    0.04014
 21 Cu    0.12034    0.07853   -0.08103
 22 Cu    0.00651    0.00210    0.00684
 23 Cu    0.00675   -0.00201   -0.00355
 24 Cu   -0.07639    0.01080    0.00266
 25 Cu    0.06742   -0.00163    0.00629
 26 Cu   -0.00445   -0.01111    0.00121
 27 Cu    0.01511    0.00721    0.01154
 28 Cu    0.00438   -0.00378    0.11400
 29 Cu   -0.00988    0.00289    0.01434
 30 Cu   -0.00132   -0.00198   -0.00054
 31 Cu   -0.01239    0.00871   -0.01122
 32 Cu   -0.03725   -0.07056    0.07857
 33 Cu    0.00373    0.11356   -0.13965
 34 Cu   -0.00876   -0.00125   -0.01225
 35 Cu    0.01225    0.00546   -0.00984
 36 N     0.00023   -0.00172   -0.01048
 37 O    -0.45299   -0.27761   -0.07186
 38 C     0.18978    0.03700    0.11800
 39 N    -0.02994    0.15949    0.03163
 40 H    -0.10152    0.01635   -0.06691
 41 H     0.00001    0.00683    0.00511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580463    3.154552   17.586690    ( 0.0000,  0.0000,  0.0000)
  37 O      3.147569    0.867971   20.570905    ( 0.0000,  0.0000,  0.0000)
  38 C      2.012824    0.634228   20.319061    ( 0.0000,  0.0000,  0.0000)
  39 N      0.811551    0.416457   20.210284    ( 0.0000,  0.0000,  0.0000)
  40 H      0.409485    0.227346   19.292011    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624755    3.150068   18.608478    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:57:31  -3.61   +inf  -154.409973    3      1      
iter:   2  19:59:39  -4.47  -3.81  -154.409923    2      1      
iter:   3  20:01:47  -5.00  -3.84  -154.409738    3      1      
iter:   4  20:03:55  -4.71  -3.91  -154.409637    3      1      
iter:   5  20:06:02  -5.44  -4.06  -154.409522    2      1      
iter:   6  20:08:11  -5.40  -4.10  -154.409250    2      1      
iter:   7  20:10:18  -5.80  -4.26  -154.409241    3      1      
iter:   8  20:12:27  -5.72  -4.41  -154.409293    2      1      
iter:   9  20:14:35  -6.08  -4.53  -154.409284    3      1      
iter:  10  20:16:43  -6.53  -4.64  -154.409267    2      1      
iter:  11  20:18:51  -6.45  -4.69  -154.409263    2      1      
iter:  12  20:20:59  -6.31  -4.78  -154.409290    2      1      
iter:  13  20:23:07  -6.95  -4.77  -154.409298    2      1      
iter:  14  20:25:16  -7.45  -4.83  -154.409290    2      1      

Converged after 14 iterations.

Dipole moment: (-5.033770, -19.512334, -0.354532) |e|*Ang

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

Kinetic:       -452.789722
Potential:     +329.252412
External:        +0.000000
XC:             -37.441621
Entropy (-ST):   -0.327031
Local:           +6.733157
--------------------------
Free energy:   -154.572805
Extrapolated:  -154.409290

Fermi level: -5.01264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.75693    0.22209
  0   208     -5.33092    0.21337
  0   209     -5.31085    0.21150
  0   210     -5.28966    0.20912

  1   207     -5.35201    0.43000
  1   208     -5.12105    0.33212
  1   209     -5.05794    0.27171
  1   210     -4.75083    0.03021



Forces in eV/Ang:
  0 Cu   -0.00634    0.00803    0.05120
  1 Cu   -0.04407    0.00999   -0.14871
  2 Cu    0.00989    0.01075   -0.00845
  3 Cu    0.00057   -0.00031   -0.02930
  4 Cu   -0.04333    0.05846   -0.00219
  5 Cu    0.04302   -0.09877   -0.12513
  6 Cu   -0.00182   -0.00362    0.00611
  7 Cu    0.01394   -0.01753    0.01925
  8 Cu    0.07120   -0.05672   -0.00277
  9 Cu   -0.08296    0.09687   -0.12926
 10 Cu    0.00207   -0.00461   -0.01360
 11 Cu   -0.01663    0.00901    0.01241
 12 Cu    0.08365   -0.03118   -0.00681
 13 Cu    0.00972    0.09639    0.01563
 14 Cu   -0.00255   -0.00525   -0.00072
 15 Cu   -0.01087    0.00005   -0.00875
 16 Cu    0.03908    0.06498    0.07338
 17 Cu    0.04550    0.00472   -0.01234
 18 Cu    0.00152   -0.00455   -0.00161
 19 Cu    0.00843   -0.00751    0.05565
 20 Cu   -0.03332    0.01750    0.04021
 21 Cu    0.12018    0.07859   -0.08066
 22 Cu    0.00636    0.00191    0.00586
 23 Cu    0.00682   -0.00179   -0.00505
 24 Cu   -0.07637    0.01079    0.00274
 25 Cu    0.06735   -0.00161    0.00679
 26 Cu   -0.00463   -0.01095    0.00008
 27 Cu    0.01398    0.00680    0.00974
 28 Cu    0.00441   -0.00383    0.11405
 29 Cu   -0.00980    0.00291    0.01476
 30 Cu   -0.00115   -0.00210   -0.00170
 31 Cu   -0.01142    0.00747   -0.01230
 32 Cu   -0.03722   -0.07044    0.07860
 33 Cu    0.00383    0.11360   -0.13925
 34 Cu   -0.00905   -0.00147   -0.01359
 35 Cu    0.01169    0.00653   -0.01185
 36 N    -0.01183   -0.00929    0.00590
 37 O    -0.49721   -0.25375   -0.08791
 38 C     0.57110    0.10337    0.16406
 39 N    -0.40719    0.05450   -0.19532
 40 H    -0.02933    0.05009    0.11376
 41 H     0.00020    0.00640   -0.00492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.581211    3.154566   17.586760    ( 0.0000,  0.0000,  0.0000)
  37 O      3.146812    0.851286   20.567746    ( 0.0000,  0.0000,  0.0000)
  38 C      2.013177    0.629221   20.319905    ( 0.0000,  0.0000,  0.0000)
  39 N      0.809033    0.419105   20.205107    ( 0.0000,  0.0000,  0.0000)
  40 H      0.412966    0.219172   19.285554    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624591    3.151127   18.608488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:43:04  -2.96   +inf  -154.417417    3      1      
iter:   2  20:45:11  -3.82  -3.33  -154.416146    3      1      
iter:   3  20:47:19  -4.27  -3.49  -154.414753    3      1      
iter:   4  20:49:27  -4.21  -3.62  -154.413548    3      1      
iter:   5  20:51:35  -4.83  -3.79  -154.413550    2      1      
iter:   6  20:53:43  -5.49  -3.78  -154.413307    3      1      
iter:   7  20:55:51  -4.95  -3.90  -154.412998    2      1      
iter:   8  20:57:59  -5.33  -4.04  -154.412958    3      1      
iter:   9  21:00:07  -5.51  -4.07  -154.412894    3      1      
iter:  10  21:02:14  -5.81  -4.21  -154.412858    3      1      
iter:  11  21:04:22  -6.14  -4.37  -154.412855    2      1      
iter:  12  21:06:31  -5.84  -4.40  -154.412903    2      1      
iter:  13  21:08:38  -6.18  -4.51  -154.412939    2      1      
iter:  14  21:10:46  -6.88  -4.56  -154.412909    2      1      
iter:  15  21:12:53  -6.65  -4.60  -154.412881    3      1      
iter:  16  21:15:01  -7.02  -4.59  -154.412879    2      1      
iter:  17  21:17:09  -7.53  -4.79  -154.412877    2      1      

Converged after 17 iterations.

Dipole moment: (-4.995170, -19.578584, -0.350968) |e|*Ang

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

Kinetic:       -452.563906
Potential:     +329.074187
External:        +0.000000
XC:             -37.490999
Entropy (-ST):   -0.327104
Local:           +6.731394
--------------------------
Free energy:   -154.576429
Extrapolated:  -154.412877

Fermi level: -5.00923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.75354    0.22209
  0   208     -5.32754    0.21338
  0   209     -5.30742    0.21150
  0   210     -5.28615    0.20911

  1   207     -5.34858    0.43000
  1   208     -5.11768    0.33216
  1   209     -5.05460    0.27179
  1   210     -4.74756    0.03025



Forces in eV/Ang:
  0 Cu   -0.00627    0.00798    0.04828
  1 Cu   -0.04371    0.00993   -0.15023
  2 Cu    0.01000    0.01111   -0.00731
  3 Cu    0.00190   -0.00131   -0.02520
  4 Cu   -0.04332    0.05839   -0.00510
  5 Cu    0.04302   -0.09851   -0.12649
  6 Cu   -0.00172   -0.00306    0.00742
  7 Cu    0.01344   -0.01660    0.02415
  8 Cu    0.07116   -0.05661   -0.00542
  9 Cu   -0.08296    0.09689   -0.13056
 10 Cu    0.00288   -0.00493   -0.01211
 11 Cu   -0.01495    0.01064    0.01871
 12 Cu    0.08357   -0.03119   -0.00949
 13 Cu    0.00943    0.09637    0.01426
 14 Cu   -0.00237   -0.00569    0.00018
 15 Cu   -0.01059   -0.00207   -0.00257
 16 Cu    0.03907    0.06486    0.07086
 17 Cu    0.04559    0.00461   -0.01338
 18 Cu    0.00100   -0.00441   -0.00069
 19 Cu    0.01051   -0.00656    0.06151
 20 Cu   -0.03334    0.01755    0.03749
 21 Cu    0.11990    0.07844   -0.08201
 22 Cu    0.00588    0.00162    0.00715
 23 Cu    0.00500    0.00013    0.00080
 24 Cu   -0.07635    0.01079   -0.00019
 25 Cu    0.06729   -0.00153    0.00507
 26 Cu   -0.00496   -0.01079    0.00120
 27 Cu    0.01222    0.00623    0.01560
 28 Cu    0.00442   -0.00387    0.11164
 29 Cu   -0.00990    0.00311    0.01331
 30 Cu   -0.00064   -0.00221   -0.00114
 31 Cu   -0.00757    0.00450   -0.00862
 32 Cu   -0.03715   -0.07035    0.07608
 33 Cu    0.00406    0.11337   -0.14078
 34 Cu   -0.00937   -0.00152   -0.01250
 35 Cu    0.01134    0.00874   -0.00851
 36 N    -0.02745   -0.01555    0.00248
 37 O    -0.15496   -0.07483    0.02660
 38 C     0.09789   -0.01517    0.01699
 39 N    -0.27523    0.07193   -0.16113
 40 H    -0.00168    0.05410    0.14269
 41 H     0.00000    0.00565   -0.00123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.581399    3.154359   17.586803    ( 0.0000,  0.0000,  0.0000)
  37 O      3.148818    0.838336   20.566150    ( 0.0000,  0.0000,  0.0000)
  38 C      2.008497    0.622934   20.318619    ( 0.0000,  0.0000,  0.0000)
  39 N      0.808359    0.421797   20.199805    ( 0.0000,  0.0000,  0.0000)
  40 H      0.417097    0.211744   19.280968    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624443    3.152102   18.608517    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:40:31  -3.05   +inf  -154.413423    2      1      
iter:   2  21:42:39  -3.90  -3.55  -154.413229    2      1      
iter:   3  21:44:47  -4.20  -3.65  -154.411885    2      1      
iter:   4  21:46:55  -4.42  -3.69  -154.411298    2      1      
iter:   5  21:49:03  -5.15  -3.92  -154.411331    2      1      
iter:   6  21:51:11  -5.20  -3.91  -154.411280    2      1      
iter:   7  21:53:19  -4.96  -3.92  -154.410845    2      1      
iter:   8  21:55:27  -5.55  -3.94  -154.410828    2      1      
iter:   9  21:57:35  -5.47  -3.96  -154.410755    3      1      
iter:  10  21:59:43  -5.56  -4.26  -154.410747    2      1      
iter:  11  22:01:51  -6.15  -4.37  -154.410758    2      1      
iter:  12  22:03:59  -5.99  -4.48  -154.410823    2      1      
iter:  13  22:06:07  -6.46  -4.53  -154.410810    2      1      
iter:  14  22:08:15  -6.99  -4.50  -154.410794    2      1      
iter:  15  22:10:23  -6.64  -4.52  -154.410750    2      1      
iter:  16  22:12:30  -6.75  -4.74  -154.410739    2      1      
iter:  17  22:14:39  -6.80  -4.73  -154.410772    2      1      
iter:  18  22:16:47  -7.51  -5.01  -154.410775    2      1      

Converged after 18 iterations.

Dipole moment: (-4.973246, -19.630317, -0.353348) |e|*Ang

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

Kinetic:       -452.692686
Potential:     +329.196993
External:        +0.000000
XC:             -37.478890
Entropy (-ST):   -0.327116
Local:           +6.727365
--------------------------
Free energy:   -154.574333
Extrapolated:  -154.410775

Fermi level: -5.01156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.75602    0.22209
  0   208     -5.33016    0.21340
  0   209     -5.30969    0.21149
  0   210     -5.28851    0.20911

  1   207     -5.35093    0.43000
  1   208     -5.12006    0.33220
  1   209     -5.05690    0.27176
  1   210     -4.74993    0.03027



Forces in eV/Ang:
  0 Cu   -0.00648    0.00803    0.05063
  1 Cu   -0.04345    0.01070   -0.15002
  2 Cu    0.01150    0.01200   -0.00797
  3 Cu    0.00276   -0.00120   -0.02453
  4 Cu   -0.04323    0.05818   -0.00277
  5 Cu    0.04397   -0.09863   -0.12646
  6 Cu   -0.00150   -0.00218    0.00698
  7 Cu    0.01397   -0.01575    0.02294
  8 Cu    0.07076   -0.05671   -0.00285
  9 Cu   -0.08312    0.09685   -0.13046
 10 Cu    0.00396   -0.00516   -0.01334
 11 Cu   -0.01574    0.01026    0.01739
 12 Cu    0.08342   -0.03092   -0.00690
 13 Cu    0.00893    0.09726    0.01437
 14 Cu   -0.00202   -0.00495   -0.00026
 15 Cu   -0.01064   -0.00091   -0.00277
 16 Cu    0.03912    0.06496    0.07344
 17 Cu    0.04558    0.00468   -0.01286
 18 Cu    0.00192   -0.00476   -0.00083
 19 Cu    0.01125   -0.00564    0.06062
 20 Cu   -0.03303    0.01732    0.03994
 21 Cu    0.12056    0.07756   -0.08197
 22 Cu    0.00532    0.00152    0.00724
 23 Cu    0.00681   -0.00084   -0.00081
 24 Cu   -0.07598    0.01082    0.00210
 25 Cu    0.06743   -0.00158    0.00504
 26 Cu   -0.00679   -0.01031    0.00128
 27 Cu    0.01143    0.00542    0.01436
 28 Cu    0.00429   -0.00363    0.11427
 29 Cu   -0.01085    0.00321    0.01343
 30 Cu   -0.00178   -0.00305   -0.00207
 31 Cu   -0.00835    0.00488   -0.01037
 32 Cu   -0.03707   -0.07046    0.07864
 33 Cu    0.00360    0.11264   -0.14059
 34 Cu   -0.00996   -0.00313   -0.01306
 35 Cu    0.01084    0.00595   -0.00930
 36 N    -0.03137   -0.00758   -0.00399
 37 O    -0.58549   -0.11960   -0.05883
 38 C     0.87322    0.09732    0.15128
 39 N    -0.61289   -0.04630   -0.15497
 40 H    -0.03828    0.04117    0.13761
 41 H     0.00081    0.00232    0.00071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.581101    3.154031   17.586727    ( 0.0000,  0.0000,  0.0000)
  37 O      3.145044    0.824735   20.563760    ( 0.0000,  0.0000,  0.0000)
  38 C      2.012587    0.616779   20.317996    ( 0.0000,  0.0000,  0.0000)
  39 N      0.803623    0.423340   20.192963    ( 0.0000,  0.0000,  0.0000)
  40 H      0.421969    0.203522   19.277278    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624299    3.153132   18.608596    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:43  -2.91   +inf  -154.426063    4      1      
iter:   2  22:27:52  -3.76  -3.18  -154.422864    3      1      
iter:   3  22:30:00  -4.08  -3.34  -154.418773    3      1      
iter:   4  22:32:08  -4.00  -3.45  -154.414582    3      1      
iter:   5  22:34:15  -4.73  -3.67  -154.414587    2      1      
iter:   6  22:36:23  -4.71  -3.66  -154.414806    3      1      
iter:   7  22:38:30  -4.55  -3.57  -154.414016    3      1      
iter:   8  22:40:38  -5.14  -3.79  -154.413950    3      1      
iter:   9  22:42:46  -5.14  -3.81  -154.413502    3      1      
iter:  10  22:44:56  -5.34  -4.08  -154.413441    3      1      
iter:  11  22:47:03  -6.17  -4.19  -154.413425    2      1      
iter:  12  22:49:11  -6.19  -4.22  -154.413425    2      1      
iter:  13  22:51:19  -5.90  -4.24  -154.413454    3      1      
iter:  14  22:53:26  -6.44  -4.37  -154.413462    2      1      
iter:  15  22:55:34  -6.59  -4.39  -154.413436    2      1      
iter:  16  22:57:41  -6.32  -4.45  -154.413460    3      1      
iter:  17  22:59:44  -6.45  -4.42  -154.413423    2      1      
iter:  18  23:01:46  -6.69  -4.56  -154.413399    2      1      
iter:  19  23:03:49  -6.61  -4.59  -154.413381    2      1      
iter:  20  23:05:51  -6.96  -4.62  -154.413382    2      1      
iter:  21  23:07:53  -7.26  -4.72  -154.413392    2      1      
iter:  22  23:09:56  -7.52  -4.93  -154.413401    2      1      

Converged after 22 iterations.

Dipole moment: (-4.909300, -19.727559, -0.343733) |e|*Ang

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

Kinetic:       -452.213312
Potential:     +328.798621
External:        +0.000000
XC:             -37.578626
Entropy (-ST):   -0.327161
Local:           +6.743496
--------------------------
Free energy:   -154.576982
Extrapolated:  -154.413401

Fermi level: -5.00080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74518    0.22209
  0   208     -5.31887    0.21336
  0   209     -5.29878    0.21148
  0   210     -5.27745    0.20907

  1   207     -5.34025    0.43001
  1   208     -5.10927    0.33217
  1   209     -5.04631    0.27193
  1   210     -4.73909    0.03024



Forces in eV/Ang:
  0 Cu   -0.00631    0.00796    0.05088
  1 Cu   -0.04360    0.01011   -0.14909
  2 Cu    0.01026    0.01147   -0.00795
  3 Cu    0.00180   -0.00088   -0.02877
  4 Cu   -0.04331    0.05835   -0.00247
  5 Cu    0.04326   -0.09851   -0.12540
  6 Cu   -0.00164   -0.00258    0.00614
  7 Cu    0.01411   -0.01666    0.02102
  8 Cu    0.07108   -0.05658   -0.00271
  9 Cu   -0.08302    0.09692   -0.12902
 10 Cu    0.00354   -0.00516   -0.01386
 11 Cu   -0.01540    0.01083    0.01579
 12 Cu    0.08354   -0.03118   -0.00675
 13 Cu    0.00926    0.09655    0.01548
 14 Cu   -0.00221   -0.00591   -0.00185
 15 Cu   -0.01136   -0.00202   -0.00556
 16 Cu    0.03924    0.06497    0.07335
 17 Cu    0.04558    0.00462   -0.01235
 18 Cu    0.00076   -0.00432   -0.00214
 19 Cu    0.00731   -0.00788    0.05831
 20 Cu   -0.03327    0.01755    0.04022
 21 Cu    0.12005    0.07822   -0.08072
 22 Cu    0.00554    0.00138    0.00549
 23 Cu    0.00581   -0.00095   -0.00226
 24 Cu   -0.07628    0.01076    0.00251
 25 Cu    0.06731   -0.00156    0.00652
 26 Cu   -0.00538   -0.01060    0.00005
 27 Cu    0.01294    0.00616    0.01244
 28 Cu    0.00423   -0.00370    0.11420
 29 Cu   -0.01015    0.00315    0.01446
 30 Cu   -0.00055   -0.00247   -0.00318
 31 Cu   -0.00736    0.00490   -0.01115
 32 Cu   -0.03711   -0.07052    0.07859
 33 Cu    0.00394    0.11317   -0.13952
 34 Cu   -0.00971   -0.00177   -0.01386
 35 Cu    0.01131    0.00582   -0.01009
 36 N    -0.01822    0.00014    0.01191
 37 O     0.15136    0.09459    0.11606
 38 C    -0.42876   -0.12368   -0.12077
 39 N    -0.01020    0.06272    0.17084
 40 H    -0.09024   -0.00337   -0.04384
 41 H    -0.00237    0.00304   -0.00792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580499    3.153681   17.586845    ( 0.0000,  0.0000,  0.0000)
  37 O      3.142277    0.811393   20.561911    ( 0.0000,  0.0000,  0.0000)
  38 C      2.013860    0.608504   20.315505    ( 0.0000,  0.0000,  0.0000)
  39 N      0.799542    0.424481   20.187274    ( 0.0000,  0.0000,  0.0000)
  40 H      0.427364    0.193196   19.272300    ( 0.0000,  0.0000,  0.0000)
  41 H      2.624100    3.154313   18.608541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.99   +inf  -154.414884    3      1      
iter:   2  23:17:20  -3.85  -3.31  -154.413420    3      1      
iter:   3  23:19:27  -4.26  -3.46  -154.411589    3      1      
iter:   4  23:21:35  -4.23  -3.60  -154.409841    3      1      
iter:   5  23:23:42  -4.79  -3.74  -154.409789    2      1      
iter:   6  23:25:49  -5.47  -3.74  -154.409575    3      1      
iter:   7  23:27:56  -4.99  -3.90  -154.409357    2      1      
iter:   8  23:30:04  -5.36  -3.99  -154.409258    3      1      
iter:   9  23:32:12  -5.46  -4.06  -154.409150    3      1      
iter:  10  23:34:20  -5.90  -4.27  -154.409133    3      1      
iter:  11  23:36:28  -6.38  -4.42  -154.409136    2      1      
iter:  12  23:38:36  -5.99  -4.44  -154.409204    2      1      
iter:  13  23:40:43  -6.18  -4.46  -154.409250    3      1      
iter:  14  23:42:51  -6.99  -4.47  -154.409236    2      1      
iter:  15  23:44:58  -6.68  -4.55  -154.409189    3      1      
iter:  16  23:47:06  -6.72  -4.71  -154.409154    2      1      
iter:  17  23:49:14  -7.69  -4.81  -154.409160    2      1      

Converged after 17 iterations.

Dipole moment: (-4.840472, -19.851916, -0.338827) |e|*Ang

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

Kinetic:       -451.819985
Potential:     +328.456795
External:        +0.000000
XC:             -37.636499
Entropy (-ST):   -0.327181
Local:           +6.754120
--------------------------
Free energy:   -154.572751
Extrapolated:  -154.409160

Fermi level: -4.99592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74013    0.22209
  0   208     -5.31406    0.21336
  0   209     -5.29411    0.21150
  0   210     -5.27283    0.20911

  1   207     -5.33534    0.43001
  1   208     -5.10456    0.33231
  1   209     -5.04136    0.27186
  1   210     -4.73426    0.03025



Forces in eV/Ang:
  0 Cu   -0.00625    0.00779    0.04897
  1 Cu   -0.04349    0.01043   -0.15004
  2 Cu    0.01092    0.01190   -0.00783
  3 Cu    0.00258   -0.00229   -0.02664
  4 Cu   -0.04332    0.05854   -0.00446
  5 Cu    0.04352   -0.09852   -0.12608
  6 Cu   -0.00156   -0.00321    0.00567
  7 Cu    0.01390   -0.01607    0.02241
  8 Cu    0.07104   -0.05658   -0.00468
  9 Cu   -0.08307    0.09678   -0.12995
 10 Cu    0.00272   -0.00499   -0.01406
 11 Cu   -0.01676    0.01135    0.01892
 12 Cu    0.08354   -0.03121   -0.00876
 13 Cu    0.00908    0.09681    0.01464
 14 Cu   -0.00245   -0.00424   -0.00124
 15 Cu   -0.01172   -0.00178   -0.00222
 16 Cu    0.03920    0.06499    0.07155
 17 Cu    0.04558    0.00471   -0.01266
 18 Cu    0.00191   -0.00501   -0.00122
 19 Cu    0.00624   -0.00911    0.05853
 20 Cu   -0.03325    0.01756    0.03828
 21 Cu    0.12020    0.07784   -0.08136
 22 Cu    0.00607    0.00128    0.00487
 23 Cu    0.00662   -0.00066    0.00053
 24 Cu   -0.07633    0.01062    0.00064
 25 Cu    0.06741   -0.00146    0.00535
 26 Cu   -0.00578   -0.00999   -0.00020
 27 Cu    0.01237    0.00513    0.01504
 28 Cu    0.00431   -0.00369    0.11248
 29 Cu   -0.01039    0.00328    0.01386
 30 Cu   -0.00175   -0.00303   -0.00220
 31 Cu   -0.01078    0.00696   -0.00773
 32 Cu   -0.03709   -0.07039    0.07687
 33 Cu    0.00383    0.11277   -0.14014
 34 Cu   -0.00949   -0.00255   -0.01399
 35 Cu    0.01178    0.00165   -0.00693
 36 N     0.00222    0.01444    0.00102
 37 O     0.53646    0.20385    0.21382
 38 C    -1.07079   -0.18194   -0.22704
 39 N     0.27015    0.10078    0.27373
 40 H    -0.12083   -0.03680   -0.12349
 41 H    -0.00418    0.00219   -0.00109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579968    3.153545   17.586816    ( 0.0000,  0.0000,  0.0000)
  37 O      3.141746    0.799840   20.561103    ( 0.0000,  0.0000,  0.0000)
  38 C      2.011804    0.599945   20.311984    ( 0.0000,  0.0000,  0.0000)
  39 N      0.796213    0.424894   20.182446    ( 0.0000,  0.0000,  0.0000)
  40 H      0.432458    0.181887   19.266723    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623869    3.155481   18.608557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:02:26  -3.11   +inf  -154.409206    3      1      
iter:   2  00:04:33  -3.97  -3.76  -154.409388    2      1      
iter:   3  00:06:40  -4.55  -3.77  -154.409262    2      1      
iter:   4  00:08:48  -4.59  -3.83  -154.409164    3      1      
iter:   5  00:10:55  -4.81  -3.92  -154.409329    3      1      
iter:   6  00:13:02  -5.11  -3.88  -154.408800    2      1      
iter:   7  00:15:10  -5.49  -4.29  -154.408740    3      1      
iter:   8  00:17:17  -5.42  -4.33  -154.408665    3      1      
iter:   9  00:19:24  -6.07  -4.28  -154.408672    2      1      
iter:  10  00:21:31  -6.16  -4.32  -154.408691    3      1      
iter:  11  00:23:39  -6.35  -4.59  -154.408728    2      1      
iter:  12  00:25:46  -7.09  -4.64  -154.408725    2      1      
iter:  13  00:27:53  -7.22  -4.66  -154.408712    2      1      
iter:  14  00:30:00  -6.81  -4.72  -154.408703    2      1      
iter:  15  00:32:03  -7.66  -5.07  -154.408698    2      1      

Converged after 15 iterations.

Dipole moment: (-4.778449, -19.983542, -0.338758) |e|*Ang

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

Kinetic:       -452.264232
Potential:     +328.824013
External:        +0.000000
XC:             -37.567084
Entropy (-ST):   -0.327205
Local:           +6.762207
--------------------------
Free energy:   -154.572300
Extrapolated:  -154.408698

Fermi level: -4.99596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74037    0.22209
  0   208     -5.31416    0.21337
  0   209     -5.29400    0.21148
  0   210     -5.27266    0.20908

  1   207     -5.33546    0.43002
  1   208     -5.10463    0.33233
  1   209     -5.04143    0.27189
  1   210     -4.73428    0.03025



Forces in eV/Ang:
  0 Cu   -0.00624    0.00790    0.04979
  1 Cu   -0.04355    0.00996   -0.14937
  2 Cu    0.01000    0.01161   -0.00523
  3 Cu    0.00210   -0.00238   -0.03081
  4 Cu   -0.04333    0.05842   -0.00359
  5 Cu    0.04302   -0.09854   -0.12559
  6 Cu   -0.00146   -0.00274    0.00885
  7 Cu    0.01301   -0.01534    0.01766
  8 Cu    0.07121   -0.05649   -0.00387
  9 Cu   -0.08296    0.09705   -0.12914
 10 Cu    0.00381   -0.00498   -0.01168
 11 Cu   -0.01495    0.01134    0.01513
 12 Cu    0.08363   -0.03129   -0.00784
 13 Cu    0.00910    0.09621    0.01526
 14 Cu   -0.00233   -0.00621    0.00046
 15 Cu   -0.01124   -0.00424   -0.00753
 16 Cu    0.03914    0.06487    0.07229
 17 Cu    0.04543    0.00435   -0.01250
 18 Cu   -0.00001   -0.00454    0.00063
 19 Cu    0.00281   -0.01017    0.05264
 20 Cu   -0.03337    0.01773    0.03906
 21 Cu    0.11962    0.07842   -0.08096
 22 Cu    0.00527    0.00129    0.00807
 23 Cu    0.00499   -0.00033   -0.00394
 24 Cu   -0.07644    0.01069    0.00143
 25 Cu    0.06746   -0.00142    0.00622
 26 Cu   -0.00496   -0.01056    0.00314
 27 Cu    0.01238    0.00558    0.00978
 28 Cu    0.00438   -0.00388    0.11313
 29 Cu   -0.00973    0.00320    0.01434
 30 Cu   -0.00005   -0.00290   -0.00049
 31 Cu   -0.01057    0.00808   -0.01155
 32 Cu   -0.03715   -0.07031    0.07742
 33 Cu    0.00430    0.11346   -0.13973
 34 Cu   -0.00977   -0.00089   -0.01141
 35 Cu    0.01203    0.00182   -0.01072
 36 N     0.01750    0.02315    0.00029
 37 O     0.35219    0.21388    0.18998
 38 C    -0.92146   -0.12525   -0.16076
 39 N     0.23930    0.09367    0.21322
 40 H    -0.14585   -0.02958   -0.11281
 41 H    -0.00512   -0.00014   -0.00282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579582    3.153567   17.586741    ( 0.0000,  0.0000,  0.0000)
  37 O      3.140574    0.789187   20.560502    ( 0.0000,  0.0000,  0.0000)
  38 C      2.010057    0.591688   20.308581    ( 0.0000,  0.0000,  0.0000)
  39 N      0.792767    0.424762   20.177426    ( 0.0000,  0.0000,  0.0000)
  40 H      0.437309    0.170157   19.261007    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623617    3.156626   18.608576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:26  -3.15   +inf  -154.407917    3      1      
iter:   2  00:47:33  -4.02  -3.81  -154.408094    2      1      
iter:   3  00:49:40  -4.58  -3.85  -154.407916    3      1      
iter:   4  00:51:48  -4.57  -3.90  -154.407655    3      1      
iter:   5  00:53:55  -5.01  -3.98  -154.407640    2      1      
iter:   6  00:56:03  -5.32  -4.01  -154.407449    3      1      
iter:   7  00:58:10  -5.36  -4.15  -154.407435    3      1      
iter:   8  01:00:17  -5.59  -4.17  -154.407395    3      1      
iter:   9  01:02:26  -6.19  -4.54  -154.407397    2      1      
iter:  10  01:04:34  -5.94  -4.54  -154.407385    2      1      
iter:  11  01:06:42  -5.57  -4.67  -154.407516    2      1      
iter:  12  01:08:50  -6.59  -4.54  -154.407442    2      1      
iter:  13  01:10:57  -7.14  -4.65  -154.407464    2      1      
iter:  14  01:13:05  -7.01  -4.62  -154.407432    2      1      
iter:  15  01:15:12  -6.60  -4.71  -154.407402    2      1      
iter:  16  01:17:18  -7.24  -4.80  -154.407398    2      1      
iter:  17  01:19:25  -6.44  -4.86  -154.407376    2      1      
iter:  18  01:21:33  -7.08  -5.31  -154.407376    2      1      
iter:  19  01:23:35  -7.71  -5.29  -154.407377    2      1      

Converged after 19 iterations.

Dipole moment: (-4.715501, -20.120252, -0.338589) |e|*Ang

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

Kinetic:       -452.348999
Potential:     +328.868983
External:        +0.000000
XC:             -37.535631
Entropy (-ST):   -0.327223
Local:           +6.771883
--------------------------
Free energy:   -154.570988
Extrapolated:  -154.407377

Fermi level: -4.99577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74017    0.22209
  0   208     -5.31402    0.21337
  0   209     -5.29379    0.21148
  0   210     -5.27251    0.20909

  1   207     -5.33527    0.43002
  1   208     -5.10458    0.33246
  1   209     -5.04123    0.27188
  1   210     -4.73411    0.03026



Forces in eV/Ang:
  0 Cu   -0.00650    0.00777    0.05032
  1 Cu   -0.04360    0.01043   -0.15034
  2 Cu    0.01106    0.01129   -0.00667
  3 Cu    0.00249   -0.00255   -0.02889
  4 Cu   -0.04342    0.05839   -0.00316
  5 Cu    0.04354   -0.09865   -0.12674
  6 Cu   -0.00158   -0.00213    0.00715
  7 Cu    0.01282   -0.01527    0.02135
  8 Cu    0.07080   -0.05671   -0.00332
  9 Cu   -0.08308    0.09683   -0.13018
 10 Cu    0.00370   -0.00481   -0.01286
 11 Cu   -0.01534    0.01157    0.01758
 12 Cu    0.08358   -0.03112   -0.00732
 13 Cu    0.00922    0.09690    0.01433
 14 Cu   -0.00222   -0.00595   -0.00062
 15 Cu   -0.01027   -0.00329   -0.00468
 16 Cu    0.03927    0.06507    0.07305
 17 Cu    0.04565    0.00476   -0.01307
 18 Cu    0.00119   -0.00446   -0.00094
 19 Cu    0.00175   -0.01166    0.05502
 20 Cu   -0.03315    0.01754    0.03959
 21 Cu    0.12049    0.07794   -0.08177
 22 Cu    0.00544    0.00162    0.00716
 23 Cu    0.00595    0.00042   -0.00051
 24 Cu   -0.07613    0.01068    0.00195
 25 Cu    0.06735   -0.00159    0.00502
 26 Cu   -0.00609   -0.01086    0.00191
 27 Cu    0.01097    0.00507    0.01338
 28 Cu    0.00433   -0.00353    0.11391
 29 Cu   -0.01049    0.00314    0.01320
 30 Cu   -0.00115   -0.00282   -0.00244
 31 Cu   -0.01180    0.00749   -0.00800
 32 Cu   -0.03697   -0.07042    0.07824
 33 Cu    0.00361    0.11287   -0.14051
 34 Cu   -0.00985   -0.00181   -0.01273
 35 Cu    0.01159    0.00264   -0.00969
 36 N     0.02597    0.02819    0.00864
 37 O     0.28362    0.19349    0.16689
 38 C    -0.87565   -0.11496   -0.14648
 39 N     0.29328    0.07281    0.18053
 40 H    -0.15766   -0.02643   -0.10143
 41 H    -0.00657   -0.00091   -0.00717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579422    3.153876   17.586838    ( 0.0000,  0.0000,  0.0000)
  37 O      3.138995    0.780337   20.560443    ( 0.0000,  0.0000,  0.0000)
  38 C      2.006691    0.583166   20.304615    ( 0.0000,  0.0000,  0.0000)
  39 N      0.790767    0.423572   20.172596    ( 0.0000,  0.0000,  0.0000)
  40 H      0.441467    0.157711   19.255025    ( 0.0000,  0.0000,  0.0000)
  41 H      2.623300    3.157730   18.608467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.20   +inf  -154.408241    2      1      
iter:   2  01:36:52  -4.07  -3.75  -154.408406    2      1      
iter:   3  01:38:59  -4.66  -3.85  -154.408356    2      1      
iter:   4  01:41:06  -4.54  -3.92  -154.407935    3      1      
iter:   5  01:43:14  -4.93  -4.06  -154.407957    2      1      
iter:   6  01:45:21  -5.44  -4.11  -154.407755    2      1      
iter:   7  01:47:28  -5.32  -4.25  -154.407753    2      1      
iter:   8  01:49:36  -5.94  -4.32  -154.407745    2      1      
iter:   9  01:51:43  -6.35  -4.50  -154.407751    2      1      
iter:  10  01:53:51  -6.38  -4.51  -154.407735    2      1      
iter:  11  01:55:58  -6.01  -4.66  -154.407768    2      1      
iter:  12  01:58:05  -6.86  -4.61  -154.407742    2      1      
iter:  13  02:00:13  -7.55  -4.70  -154.407735    2      1      

Converged after 13 iterations.

Dipole moment: (-4.652586, -20.264981, -0.341153) |e|*Ang

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

Kinetic:       -452.408535
Potential:     +328.901093
External:        +0.000000
XC:             -37.513560
Entropy (-ST):   -0.327233
Local:           +6.776885
--------------------------
Free energy:   -154.571351
Extrapolated:  -154.407735

Fermi level: -4.99769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74206    0.22209
  0   208     -5.31598    0.21337
  0   209     -5.29553    0.21146
  0   210     -5.27433    0.20907

  1   207     -5.33719    0.43002
  1   208     -5.10659    0.33253
  1   209     -5.04317    0.27190
  1   210     -4.73596    0.03024



Forces in eV/Ang:
  0 Cu   -0.00668    0.00765    0.05377
  1 Cu   -0.04355    0.01079   -0.14946
  2 Cu    0.01173    0.01147   -0.00897
  3 Cu    0.00408   -0.00416   -0.03011
  4 Cu   -0.04350    0.05836    0.00031
  5 Cu    0.04383   -0.09869   -0.12603
  6 Cu   -0.00147   -0.00182    0.00525
  7 Cu    0.01254   -0.01454    0.02015
  8 Cu    0.07055   -0.05686    0.00009
  9 Cu   -0.08310    0.09670   -0.12950
 10 Cu    0.00389   -0.00473   -0.01434
 11 Cu   -0.01513    0.01379    0.01764
 12 Cu    0.08356   -0.03109   -0.00391
 13 Cu    0.00936    0.09739    0.01531
 14 Cu   -0.00194   -0.00569   -0.00254
 15 Cu   -0.01047   -0.00445   -0.00435
 16 Cu    0.03933    0.06522    0.07648
 17 Cu    0.04584    0.00498   -0.01214
 18 Cu    0.00176   -0.00432   -0.00312
 19 Cu    0.00362   -0.01185    0.05559
 20 Cu   -0.03308    0.01745    0.04296
 21 Cu    0.12103    0.07773   -0.08083
 22 Cu    0.00577    0.00188    0.00589
 23 Cu    0.00550    0.00233   -0.00033
 24 Cu   -0.07591    0.01069    0.00544
 25 Cu    0.06716   -0.00172    0.00567
 26 Cu   -0.00702   -0.01115   -0.00003
 27 Cu    0.00953    0.00366    0.01302
 28 Cu    0.00434   -0.00325    0.11743
 29 Cu   -0.01098    0.00297    0.01398
 30 Cu   -0.00190   -0.00315   -0.00503
 31 Cu   -0.01452    0.00806   -0.00672
 32 Cu   -0.03681   -0.07050    0.08172
 33 Cu    0.00310    0.11241   -0.13963
 34 Cu   -0.01038   -0.00250   -0.01472
 35 Cu    0.01213    0.00491   -0.01179
 36 N     0.02751    0.02451   -0.00055
 37 O     0.05642    0.11535    0.07443
 38 C    -0.47328   -0.00231   -0.04474
 39 N     0.11250    0.01991    0.05708
 40 H    -0.16086   -0.00534   -0.03928
 41 H    -0.00643   -0.00201    0.00239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579402    3.154358   17.586857    ( 0.0000,  0.0000,  0.0000)
  37 O      3.136598    0.773772   20.560326    ( 0.0000,  0.0000,  0.0000)
  38 C      2.003725    0.575813   20.300727    ( 0.0000,  0.0000,  0.0000)
  39 N      0.789161    0.420915   20.167645    ( 0.0000,  0.0000,  0.0000)
  40 H      0.444728    0.145361   19.249574    ( 0.0000,  0.0000,  0.0000)
  41 H      2.622949    3.158710   18.608448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:05  -3.29   +inf  -154.408950    3      1      
iter:   2  02:32:13  -4.17  -3.56  -154.408464    3      1      
iter:   3  02:34:20  -4.77  -3.65  -154.408012    3      1      
iter:   4  02:36:28  -4.63  -3.78  -154.407748    3      1      
iter:   5  02:38:35  -4.96  -3.82  -154.407953    3      1      
iter:   6  02:40:42  -5.13  -3.77  -154.407427    3      1      
iter:   7  02:42:50  -5.33  -4.17  -154.407468    3      1      
iter:   8  02:44:57  -5.34  -4.16  -154.407251    3      1      
iter:   9  02:47:04  -5.57  -4.43  -154.407284    2      1      
iter:  10  02:49:12  -6.52  -4.41  -154.407279    2      1      
iter:  11  02:51:19  -6.44  -4.58  -154.407301    2      1      
iter:  12  02:53:27  -6.18  -4.59  -154.407306    2      1      
iter:  13  02:55:34  -6.77  -4.73  -154.407298    2      1      
iter:  14  02:57:41  -6.72  -4.76  -154.407257    2      1      
iter:  15  02:59:48  -7.26  -4.80  -154.407251    2      1      
iter:  16  03:01:55  -7.49  -4.88  -154.407252    2      1      

Converged after 16 iterations.

Dipole moment: (-4.589667, -20.409831, -0.342646) |e|*Ang

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

Kinetic:       -452.384983
Potential:     +328.866607
External:        +0.000000
XC:             -37.510943
Entropy (-ST):   -0.327246
Local:           +6.785690
--------------------------
Free energy:   -154.570875
Extrapolated:  -154.407252

Fermi level: -5.00005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74454    0.22209
  0   208     -5.31861    0.21340
  0   209     -5.29789    0.21146
  0   210     -5.27670    0.20907

  1   207     -5.33955    0.43002
  1   208     -5.10917    0.33272
  1   209     -5.04543    0.27180
  1   210     -4.73841    0.03026



Forces in eV/Ang:
  0 Cu   -0.00636    0.00785    0.05009
  1 Cu   -0.04381    0.01027   -0.14992
  2 Cu    0.01051    0.01162   -0.00713
  3 Cu    0.00313   -0.00325   -0.02905
  4 Cu   -0.04330    0.05844   -0.00329
  5 Cu    0.04307   -0.09872   -0.12622
  6 Cu   -0.00160   -0.00248    0.00685
  7 Cu    0.01220   -0.01468    0.02101
  8 Cu    0.07114   -0.05653   -0.00349
  9 Cu   -0.08307    0.09670   -0.12979
 10 Cu    0.00375   -0.00497   -0.01382
 11 Cu   -0.01550    0.01227    0.01920
 12 Cu    0.08353   -0.03137   -0.00757
 13 Cu    0.00933    0.09662    0.01477
 14 Cu   -0.00211   -0.00592   -0.00126
 15 Cu   -0.01096   -0.00411   -0.00332
 16 Cu    0.03903    0.06490    0.07268
 17 Cu    0.04555    0.00466   -0.01247
 18 Cu    0.00074   -0.00447   -0.00149
 19 Cu    0.00355   -0.01074    0.05709
 20 Cu   -0.03350    0.01765    0.03934
 21 Cu    0.12018    0.07816   -0.08125
 22 Cu    0.00554    0.00152    0.00645
 23 Cu    0.00542    0.00047    0.00051
 24 Cu   -0.07621    0.01071    0.00175
 25 Cu    0.06748   -0.00138    0.00569
 26 Cu   -0.00566   -0.01071    0.00181
 27 Cu    0.01088    0.00523    0.01382
 28 Cu    0.00446   -0.00368    0.11358
 29 Cu   -0.00991    0.00312    0.01392
 30 Cu   -0.00059   -0.00303   -0.00299
 31 Cu   -0.01413    0.00934   -0.00454
 32 Cu   -0.03698   -0.07025    0.07789
 33 Cu    0.00389    0.11314   -0.13985
 34 Cu   -0.00999   -0.00139   -0.01341
 35 Cu    0.01288    0.00766   -0.01186
 36 N     0.02424    0.01865   -0.00180
 37 O    -0.06677    0.05059    0.01569
 38 C    -0.21228    0.04822    0.02895
 39 N    -0.00520   -0.02721   -0.03165
 40 H    -0.16118    0.02119    0.00886
 41 H    -0.00588   -0.00262    0.00424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579423    3.154808   17.586865    ( 0.0000,  0.0000,  0.0000)
  37 O      3.134495    0.766590   20.559952    ( 0.0000,  0.0000,  0.0000)
  38 C      2.000726    0.568482   20.297086    ( 0.0000,  0.0000,  0.0000)
  39 N      0.787503    0.418223   20.162304    ( 0.0000,  0.0000,  0.0000)
  40 H      0.447980    0.133058   19.244116    ( 0.0000,  0.0000,  0.0000)
  41 H      2.622597    3.159706   18.608453    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:18  -3.29   +inf  -154.406796    3      1      
iter:   2  03:19:26  -4.17  -3.65  -154.406700    2      1      
iter:   3  03:21:33  -4.80  -3.80  -154.406594    2      1      
iter:   4  03:23:41  -4.80  -3.90  -154.406199    3      1      
iter:   5  03:25:48  -4.96  -3.94  -154.406214    3      1      
iter:   6  03:27:56  -5.43  -3.89  -154.406047    3      1      
iter:   7  03:30:03  -5.54  -4.31  -154.406076    3      1      
iter:   8  03:32:10  -5.59  -4.31  -154.406086    3      1      
iter:   9  03:34:17  -5.94  -4.54  -154.406120    2      1      
iter:  10  03:36:25  -6.96  -4.53  -154.406091    2      1      
iter:  11  03:38:33  -6.23  -4.57  -154.406042    2      1      
iter:  12  03:40:41  -6.18  -4.63  -154.406035    2      1      
iter:  13  03:42:49  -6.81  -4.74  -154.406035    2      1      
iter:  14  03:44:56  -7.33  -4.75  -154.406031    2      1      
iter:  15  03:47:04  -7.18  -4.76  -154.406028    2      1      
iter:  16  03:49:07  -6.39  -4.79  -154.406048    2      1      
iter:  17  03:51:09  -6.55  -4.86  -154.406070    2      1      
iter:  18  03:53:11  -7.70  -5.01  -154.406059    2      1      

Converged after 18 iterations.

Dipole moment: (-4.529510, -20.550535, -0.343726) |e|*Ang

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

Kinetic:       -452.504727
Potential:     +328.964438
External:        +0.000000
XC:             -37.492651
Entropy (-ST):   -0.327198
Local:           +6.790479
--------------------------
Free energy:   -154.569658
Extrapolated:  -154.406059

Fermi level: -5.00127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74591    0.22209
  0   208     -5.31999    0.21341
  0   209     -5.29918    0.21147
  0   210     -5.27790    0.20907

  1   207     -5.34074    0.43002
  1   208     -5.11064    0.33292
  1   209     -5.04659    0.27173
  1   210     -4.73958    0.03025



Forces in eV/Ang:
  0 Cu   -0.00629    0.00763    0.04982
  1 Cu   -0.04312    0.01022   -0.14875
  2 Cu    0.01047    0.01104   -0.00602
  3 Cu    0.00218   -0.00207   -0.03243
  4 Cu   -0.04343    0.05838   -0.00393
  5 Cu    0.04370   -0.09854   -0.12515
  6 Cu   -0.00135   -0.00227    0.00772
  7 Cu    0.01308   -0.01498    0.01952
  8 Cu    0.07078   -0.05646   -0.00395
  9 Cu   -0.08256    0.09749   -0.12836
 10 Cu    0.00369   -0.00453   -0.01341
 11 Cu   -0.01649    0.01093    0.01586
 12 Cu    0.08390   -0.03090   -0.00774
 13 Cu    0.00878    0.09600    0.01547
 14 Cu   -0.00294   -0.00670   -0.00138
 15 Cu   -0.01232   -0.00344   -0.00827
 16 Cu    0.03986    0.06507    0.07210
 17 Cu    0.04516    0.00422   -0.01239
 18 Cu    0.00012   -0.00451   -0.00087
 19 Cu    0.00390   -0.00901    0.05667
 20 Cu   -0.03295    0.01802    0.03900
 21 Cu    0.11961    0.07831   -0.08042
 22 Cu    0.00487    0.00124    0.00629
 23 Cu    0.00570   -0.00214   -0.00289
 24 Cu   -0.07667    0.01040    0.00148
 25 Cu    0.06738   -0.00168    0.00659
 26 Cu   -0.00485   -0.01084    0.00254
 27 Cu    0.01310    0.00620    0.01029
 28 Cu    0.00377   -0.00379    0.11286
 29 Cu   -0.01010    0.00298    0.01454
 30 Cu   -0.00026   -0.00230   -0.00195
 31 Cu   -0.01473    0.01134   -0.00526
 32 Cu   -0.03716   -0.07058    0.07739
 33 Cu    0.00393    0.11343   -0.13907
 34 Cu   -0.00922   -0.00089   -0.01307
 35 Cu    0.01358    0.00892   -0.01516
 36 N     0.01850    0.01440   -0.00527
 37 O    -0.20082    0.00960   -0.01653
 38 C     0.04200    0.10279    0.10493
 39 N    -0.11593   -0.04377   -0.07836
 40 H    -0.16366    0.03766    0.04352
 41 H    -0.00564   -0.00321    0.00459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579590    3.155421   17.586833    ( 0.0000,  0.0000,  0.0000)
  37 O      3.132286    0.762274   20.559919    ( 0.0000,  0.0000,  0.0000)
  38 C      1.997807    0.562553   20.294101    ( 0.0000,  0.0000,  0.0000)
  39 N      0.786812    0.414203   20.157536    ( 0.0000,  0.0000,  0.0000)
  40 H      0.449919    0.121527   19.239262    ( 0.0000,  0.0000,  0.0000)
  41 H      2.622221    3.160514   18.608458    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:26  -3.44   +inf  -154.405659    3      1      
iter:   2  04:04:34  -4.33  -3.58  -154.405222    2      1      
iter:   3  04:06:41  -4.93  -3.74  -154.404941    3      1      
iter:   4  04:08:49  -4.67  -3.85  -154.404796    3      1      
iter:   5  04:10:57  -5.06  -3.86  -154.404961    3      1      
iter:   6  04:13:04  -5.35  -3.82  -154.404497    3      1      
iter:   7  04:15:13  -5.53  -4.19  -154.404547    3      1      
iter:   8  04:17:21  -5.17  -4.17  -154.404372    3      1      
iter:   9  04:19:28  -5.81  -4.48  -154.404391    2      1      
iter:  10  04:21:36  -6.36  -4.48  -154.404356    2      1      
iter:  11  04:23:43  -5.83  -4.62  -154.404391    2      1      
iter:  12  04:25:52  -6.30  -4.71  -154.404413    2      1      
iter:  13  04:28:00  -6.94  -4.73  -154.404416    2      1      
iter:  14  04:30:08  -6.21  -4.74  -154.404353    2      1      
iter:  15  04:32:15  -6.91  -4.89  -154.404351    2      1      
iter:  16  04:34:22  -7.50  -4.91  -154.404354    2      1      

Converged after 16 iterations.

Dipole moment: (-4.480327, -20.678197, -0.345588) |e|*Ang

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

Kinetic:       -452.422751
Potential:     +328.887580
External:        +0.000000
XC:             -37.498887
Entropy (-ST):   -0.327229
Local:           +6.793318
--------------------------
Free energy:   -154.567969
Extrapolated:  -154.404354

Fermi level: -5.00323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74785    0.22209
  0   208     -5.32223    0.21344
  0   209     -5.30110    0.21147
  0   210     -5.27998    0.20909

  1   207     -5.34272    0.43002
  1   208     -5.11273    0.33303
  1   209     -5.04841    0.27159
  1   210     -4.74165    0.03028



Forces in eV/Ang:
  0 Cu   -0.00643    0.00777    0.04993
  1 Cu   -0.04378    0.01041   -0.15003
  2 Cu    0.01037    0.01163   -0.00718
  3 Cu    0.00304   -0.00261   -0.03059
  4 Cu   -0.04340    0.05848   -0.00334
  5 Cu    0.04306   -0.09869   -0.12663
  6 Cu   -0.00158   -0.00243    0.00688
  7 Cu    0.01182   -0.01442    0.02183
  8 Cu    0.07100   -0.05667   -0.00351
  9 Cu   -0.08303    0.09658   -0.12989
 10 Cu    0.00405   -0.00491   -0.01398
 11 Cu   -0.01548    0.01174    0.01857
 12 Cu    0.08347   -0.03136   -0.00771
 13 Cu    0.00940    0.09674    0.01468
 14 Cu   -0.00178   -0.00595   -0.00059
 15 Cu   -0.01052   -0.00341   -0.00466
 16 Cu    0.03899    0.06495    0.07252
 17 Cu    0.04568    0.00471   -0.01282
 18 Cu    0.00074   -0.00448   -0.00137
 19 Cu    0.00798   -0.00801    0.06031
 20 Cu   -0.03354    0.01754    0.03921
 21 Cu    0.12028    0.07810   -0.08155
 22 Cu    0.00555    0.00169    0.00664
 23 Cu    0.00537    0.00002    0.00048
 24 Cu   -0.07607    0.01076    0.00171
 25 Cu    0.06734   -0.00135    0.00520
 26 Cu   -0.00593   -0.01081    0.00210
 27 Cu    0.01038    0.00597    0.01382
 28 Cu    0.00457   -0.00351    0.11354
 29 Cu   -0.01005    0.00307    0.01354
 30 Cu   -0.00056   -0.00342   -0.00302
 31 Cu   -0.01627    0.01004   -0.00213
 32 Cu   -0.03679   -0.07027    0.07779
 33 Cu    0.00372    0.11292   -0.14022
 34 Cu   -0.01031   -0.00121   -0.01348
 35 Cu    0.01328    0.01379   -0.01667
 36 N     0.01093   -0.00430   -0.00384
 37 O    -0.33528   -0.01577   -0.03825
 38 C     0.33262    0.17977    0.18865
 39 N    -0.31148   -0.01004   -0.15936
 40 H    -0.15801    0.06022    0.09341
 41 H    -0.00471   -0.00422    0.00456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579779    3.155921   17.586822    ( 0.0000,  0.0000,  0.0000)
  37 O      3.129794    0.760195   20.560174    ( 0.0000,  0.0000,  0.0000)
  38 C      1.996112    0.557861   20.291739    ( 0.0000,  0.0000,  0.0000)
  39 N      0.785865    0.409723   20.152487    ( 0.0000,  0.0000,  0.0000)
  40 H      0.451380    0.110270   19.235039    ( 0.0000,  0.0000,  0.0000)
  41 H      2.621834    3.161193   18.608457    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:45:42  -3.54   +inf  -154.403748    3      1      
iter:   2  04:47:50  -4.41  -3.69  -154.403572    2      1      
iter:   3  04:49:57  -5.04  -3.87  -154.403480    2      1      
iter:   4  04:52:05  -4.99  -3.97  -154.403233    3      1      
iter:   5  04:54:12  -5.31  -4.04  -154.403239    3      1      
iter:   6  04:56:20  -5.60  -4.01  -154.403137    3      1      
iter:   7  04:58:28  -5.66  -4.31  -154.403128    3      1      
iter:   8  05:00:36  -6.01  -4.34  -154.403104    2      1      
iter:   9  05:02:44  -6.42  -4.60  -154.403109    2      1      
iter:  10  05:04:52  -7.01  -4.66  -154.403099    2      1      
iter:  11  05:07:00  -6.27  -4.72  -154.403110    2      1      
iter:  12  05:09:08  -6.52  -4.71  -154.403123    2      1      
iter:  13  05:11:16  -7.41  -4.78  -154.403118    2      1      

Converged after 13 iterations.

Dipole moment: (-4.442103, -20.785702, -0.345687) |e|*Ang

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

Kinetic:       -452.356126
Potential:     +328.828380
External:        +0.000000
XC:             -37.505072
Entropy (-ST):   -0.327218
Local:           +6.793309
--------------------------
Free energy:   -154.566727
Extrapolated:  -154.403118

Fermi level: -5.00298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74751    0.22209
  0   208     -5.32234    0.21346
  0   209     -5.30080    0.21146
  0   210     -5.27992    0.20911

  1   207     -5.34258    0.43004
  1   208     -5.11248    0.33303
  1   209     -5.04788    0.27129
  1   210     -4.74147    0.03030



Forces in eV/Ang:
  0 Cu   -0.00672    0.00772    0.05046
  1 Cu   -0.04392    0.01087   -0.14981
  2 Cu    0.00995    0.01347   -0.00842
  3 Cu    0.00326    0.00090   -0.03295
  4 Cu   -0.04388    0.05855   -0.00153
  5 Cu    0.04230   -0.09856   -0.12711
  6 Cu   -0.00150   -0.00380    0.00588
  7 Cu    0.01010   -0.01426    0.02275
  8 Cu    0.07085   -0.05732   -0.00248
  9 Cu   -0.08311    0.09571   -0.13006
 10 Cu    0.00533   -0.00475   -0.01528
 11 Cu   -0.01352    0.00911    0.01675
 12 Cu    0.08314   -0.03179   -0.00657
 13 Cu    0.01014    0.09766    0.01573
 14 Cu    0.00010   -0.00474    0.00108
 15 Cu   -0.00784    0.00010   -0.00603
 16 Cu    0.03824    0.06508    0.07367
 17 Cu    0.04650    0.00482   -0.01289
 18 Cu    0.00057   -0.00579   -0.00246
 19 Cu    0.01268   -0.00694    0.06292
 20 Cu   -0.03405    0.01692    0.04024
 21 Cu    0.12058    0.07815   -0.08194
 22 Cu    0.00618    0.00284    0.00618
 23 Cu    0.00449   -0.00013    0.00038
 24 Cu   -0.07541    0.01142    0.00276
 25 Cu    0.06668   -0.00086    0.00443
 26 Cu   -0.00751   -0.01012    0.00122
 27 Cu    0.00710    0.00975    0.01410
 28 Cu    0.00577   -0.00283    0.11514
 29 Cu   -0.01013    0.00284    0.01321
 30 Cu   -0.00031   -0.00686   -0.00428
 31 Cu   -0.01838    0.00794   -0.00015
 32 Cu   -0.03610   -0.07019    0.07839
 33 Cu    0.00345    0.11215   -0.14135
 34 Cu   -0.01222   -0.00048   -0.01429
 35 Cu    0.01254    0.01535   -0.02066
 36 N     0.00600   -0.02979   -0.00532
 37 O    -0.35438   -0.03231   -0.03290
 38 C     0.37890    0.21127    0.20241
 39 N    -0.35800    0.04333   -0.19159
 40 H    -0.15982    0.06116    0.10731
 41 H    -0.00409   -0.00491    0.00512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579979    3.156193   17.586805    ( 0.0000,  0.0000,  0.0000)
  37 O      3.127763    0.759440   20.560733    ( 0.0000,  0.0000,  0.0000)
  38 C      1.994222    0.553932   20.289543    ( 0.0000,  0.0000,  0.0000)
  39 N      0.785319    0.405405   20.147368    ( 0.0000,  0.0000,  0.0000)
  40 H      0.452543    0.099278   19.231173    ( 0.0000,  0.0000,  0.0000)
  41 H      2.621451    3.161782   18.608462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:32:45  -3.54   +inf  -154.403432    3      1      
iter:   2  05:34:52  -4.44  -3.70  -154.402922    2      1      
iter:   3  05:36:59  -5.00  -3.81  -154.402345    2      1      
iter:   4  05:39:06  -4.35  -3.90  -154.402197    3      1      
iter:   5  05:41:13  -5.08  -4.01  -154.402332    2      1      
iter:   6  05:43:21  -5.49  -3.98  -154.401716    2      1      
iter:   7  05:45:28  -5.03  -4.19  -154.401541    2      1      
iter:   8  05:47:35  -6.02  -4.44  -154.401522    2      1      
iter:   9  05:49:43  -6.03  -4.56  -154.401559    2      1      
iter:  10  05:51:51  -6.70  -4.60  -154.401551    2      1      
iter:  11  05:53:59  -7.32  -4.70  -154.401549    2      1      
iter:  12  05:56:07  -7.18  -4.75  -154.401545    2      1      
iter:  13  05:58:14  -6.23  -4.82  -154.401558    2      1      
iter:  14  06:00:22  -6.90  -4.91  -154.401557    2      1      
iter:  15  06:02:24  -7.53  -4.93  -154.401543    2      1      

Converged after 15 iterations.

Dipole moment: (-4.417345, -20.867595, -0.346183) |e|*Ang

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

Kinetic:       -452.425847
Potential:     +328.888079
External:        +0.000000
XC:             -37.493600
Entropy (-ST):   -0.327213
Local:           +6.793431
--------------------------
Free energy:   -154.565150
Extrapolated:  -154.401543

Fermi level: -5.00362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74823    0.22209
  0   208     -5.32288    0.21346
  0   209     -5.30142    0.21146
  0   210     -5.28047    0.20910

  1   207     -5.34318    0.43003
  1   208     -5.11327    0.33316
  1   209     -5.04864    0.27142
  1   210     -4.74206    0.03029



Forces in eV/Ang:
  0 Cu   -0.00668    0.00753    0.05078
  1 Cu   -0.04413    0.01040   -0.14947
  2 Cu    0.00997    0.01260   -0.00838
  3 Cu    0.00302   -0.00175   -0.03108
  4 Cu   -0.04354    0.05862   -0.00201
  5 Cu    0.04261   -0.09840   -0.12633
  6 Cu   -0.00121   -0.00295    0.00578
  7 Cu    0.01125   -0.01444    0.02136
  8 Cu    0.07087   -0.05693   -0.00245
  9 Cu   -0.08313    0.09593   -0.12941
 10 Cu    0.00452   -0.00503   -0.01533
 11 Cu   -0.01498    0.01142    0.01852
 12 Cu    0.08310   -0.03187   -0.00669
 13 Cu    0.01002    0.09695    0.01575
 14 Cu   -0.00074   -0.00517   -0.00019
 15 Cu   -0.00965   -0.00228   -0.00477
 16 Cu    0.03837    0.06512    0.07356
 17 Cu    0.04608    0.00535   -0.01230
 18 Cu    0.00079   -0.00437   -0.00204
 19 Cu    0.01278   -0.00522    0.06260
 20 Cu   -0.03389    0.01712    0.04034
 21 Cu    0.12070    0.07810   -0.08084
 22 Cu    0.00656    0.00190    0.00609
 23 Cu    0.00572    0.00014    0.00002
 24 Cu   -0.07542    0.01091    0.00284
 25 Cu    0.06706   -0.00144    0.00525
 26 Cu   -0.00664   -0.01102    0.00124
 27 Cu    0.00921    0.00697    0.01345
 28 Cu    0.00530   -0.00288    0.11479
 29 Cu   -0.01002    0.00323    0.01367
 30 Cu   -0.00092   -0.00486   -0.00447
 31 Cu   -0.01790    0.00939   -0.00099
 32 Cu   -0.03630   -0.07000    0.07873
 33 Cu    0.00335    0.11249   -0.14026
 34 Cu   -0.01174   -0.00132   -0.01422
 35 Cu    0.01297    0.01870   -0.02047
 36 N    -0.00375   -0.02456   -0.00527
 37 O    -0.43095   -0.06726   -0.04800
 38 C     0.52480    0.22359    0.22671
 39 N    -0.41923    0.05362   -0.20952
 40 H    -0.16401    0.05574    0.11926
 41 H    -0.00298   -0.00495    0.00566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580120    3.156386   17.586787    ( 0.0000,  0.0000,  0.0000)
  37 O      3.125675    0.756987   20.560969    ( 0.0000,  0.0000,  0.0000)
  38 C      1.993220    0.549849   20.287675    ( 0.0000,  0.0000,  0.0000)
  39 N      0.784275    0.401912   20.141698    ( 0.0000,  0.0000,  0.0000)
  40 H      0.454015    0.088089   19.227155    ( 0.0000,  0.0000,  0.0000)
  41 H      2.621086    3.162429   18.608484    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:25:56  -3.55   +inf  -154.401849    3      1      
iter:   2  06:28:03  -4.44  -3.66  -154.401449    2      1      
iter:   3  06:30:11  -5.04  -3.81  -154.401093    3      1      
iter:   4  06:32:18  -4.58  -3.92  -154.400945    3      1      
iter:   5  06:34:26  -5.22  -4.00  -154.401026    2      1      
iter:   6  06:36:33  -5.50  -3.98  -154.400637    3      1      
iter:   7  06:38:40  -5.35  -4.28  -154.400588    2      1      
iter:   8  06:40:48  -5.79  -4.31  -154.400565    3      1      
iter:   9  06:42:56  -6.08  -4.51  -154.400591    2      1      
iter:  10  06:45:04  -6.40  -4.52  -154.400558    2      1      
iter:  11  06:47:12  -6.44  -4.65  -154.400558    2      1      
iter:  12  06:49:19  -6.57  -4.71  -154.400563    2      1      
iter:  13  06:51:27  -7.10  -4.84  -154.400558    2      1      
iter:  14  06:53:34  -7.06  -4.80  -154.400544    2      1      
iter:  15  06:55:41  -7.88  -4.85  -154.400543    2      1      

Converged after 15 iterations.

Dipole moment: (-4.399979, -20.931340, -0.345035) |e|*Ang

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

Kinetic:       -452.487878
Potential:     +328.942245
External:        +0.000000
XC:             -37.485239
Entropy (-ST):   -0.327245
Local:           +6.793952
--------------------------
Free energy:   -154.564165
Extrapolated:  -154.400543

Fermi level: -5.00304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74777    0.22209
  0   208     -5.32218    0.21345
  0   209     -5.30100    0.21148
  0   210     -5.27982    0.20909

  1   207     -5.34252    0.43002
  1   208     -5.11294    0.33337
  1   209     -5.04827    0.27164
  1   210     -4.74147    0.03028



Forces in eV/Ang:
  0 Cu   -0.00630    0.00768    0.04884
  1 Cu   -0.04393    0.01000   -0.15071
  2 Cu    0.01040    0.01089   -0.00626
  3 Cu    0.00229   -0.00334   -0.03288
  4 Cu   -0.04309    0.05851   -0.00508
  5 Cu    0.04326   -0.09865   -0.12719
  6 Cu   -0.00139   -0.00170    0.00763
  7 Cu    0.01255   -0.01447    0.02273
  8 Cu    0.07104   -0.05630   -0.00479
  9 Cu   -0.08312    0.09682   -0.13026
 10 Cu    0.00343   -0.00504   -0.01299
 11 Cu   -0.01576    0.01302    0.01806
 12 Cu    0.08336   -0.03138   -0.00913
 13 Cu    0.00923    0.09620    0.01372
 14 Cu   -0.00255   -0.00629   -0.00040
 15 Cu   -0.01097   -0.00479   -0.00539
 16 Cu    0.03906    0.06482    0.07105
 17 Cu    0.04537    0.00503   -0.01349
 18 Cu    0.00086   -0.00353   -0.00026
 19 Cu    0.01108   -0.00449    0.06381
 20 Cu   -0.03353    0.01772    0.03779
 21 Cu    0.12033    0.07806   -0.08177
 22 Cu    0.00572    0.00095    0.00719
 23 Cu    0.00598    0.00010    0.00115
 24 Cu   -0.07614    0.01043    0.00028
 25 Cu    0.06772   -0.00174    0.00465
 26 Cu   -0.00530   -0.01140    0.00309
 27 Cu    0.01169    0.00430    0.01454
 28 Cu    0.00421   -0.00358    0.11193
 29 Cu   -0.00993    0.00339    0.01266
 30 Cu   -0.00088   -0.00179   -0.00272
 31 Cu   -0.01594    0.01007   -0.00023
 32 Cu   -0.03687   -0.07011    0.07666
 33 Cu    0.00375    0.11324   -0.14042
 34 Cu   -0.00989   -0.00169   -0.01262
 35 Cu    0.01317    0.02137   -0.02099
 36 N    -0.01084   -0.01828   -0.00352
 37 O    -0.41044   -0.07151   -0.03056
 38 C     0.46977    0.21883    0.20590
 39 N    -0.37545    0.12960   -0.19148
 40 H    -0.17192    0.05525    0.12077
 41 H    -0.00292   -0.00503    0.00473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580223    3.156677   17.586780    ( 0.0000,  0.0000,  0.0000)
  37 O      3.123568    0.757018   20.561681    ( 0.0000,  0.0000,  0.0000)
  38 C      1.992504    0.547027   20.285975    ( 0.0000,  0.0000,  0.0000)
  39 N      0.784214    0.398501   20.136434    ( 0.0000,  0.0000,  0.0000)
  40 H      0.454670    0.077476   19.223876    ( 0.0000,  0.0000,  0.0000)
  41 H      2.620721    3.162903   18.608501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:13:13  -3.67   +inf  -154.400346    3      1      
iter:   2  07:15:21  -4.52  -3.63  -154.399838    2      1      
iter:   3  07:17:28  -5.10  -3.87  -154.399699    2      1      
iter:   4  07:19:36  -5.00  -4.09  -154.399492    3      1      
iter:   5  07:21:43  -5.34  -4.22  -154.399526    3      1      
iter:   6  07:23:51  -5.54  -4.18  -154.399427    3      1      
iter:   7  07:25:58  -5.47  -4.39  -154.399494    3      1      
iter:   8  07:28:06  -6.24  -4.40  -154.399412    2      1      
iter:   9  07:30:15  -6.20  -4.59  -154.399412    2      1      
iter:  10  07:32:22  -6.89  -4.69  -154.399410    2      1      
iter:  11  07:34:30  -6.98  -4.73  -154.399398    2      1      
iter:  12  07:36:38  -6.85  -4.80  -154.399390    2      1      
iter:  13  07:38:45  -7.22  -4.91  -154.399393    2      1      
iter:  14  07:40:52  -7.71  -4.96  -154.399392    2      1      

Converged after 14 iterations.

Dipole moment: (-4.403807, -20.956301, -0.344188) |e|*Ang

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

Kinetic:       -452.432567
Potential:     +328.895954
External:        +0.000000
XC:             -37.494508
Entropy (-ST):   -0.327241
Local:           +6.795350
--------------------------
Free energy:   -154.563013
Extrapolated:  -154.399392

Fermi level: -5.00162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74635    0.22209
  0   208     -5.32081    0.21345
  0   209     -5.29955    0.21147
  0   210     -5.27838    0.20909

  1   207     -5.34114    0.43002
  1   208     -5.11156    0.33340
  1   209     -5.04676    0.27154
  1   210     -4.74005    0.03028



Forces in eV/Ang:
  0 Cu   -0.00622    0.00785    0.05015
  1 Cu   -0.04357    0.01047   -0.14978
  2 Cu    0.01046    0.01154   -0.00720
  3 Cu    0.00281   -0.00179   -0.03513
  4 Cu   -0.04329    0.05846   -0.00322
  5 Cu    0.04321   -0.09881   -0.12639
  6 Cu   -0.00156   -0.00245    0.00680
  7 Cu    0.01194   -0.01417    0.02159
  8 Cu    0.07111   -0.05649   -0.00334
  9 Cu   -0.08300    0.09678   -0.12950
 10 Cu    0.00395   -0.00469   -0.01415
 11 Cu   -0.01527    0.01173    0.01661
 12 Cu    0.08353   -0.03126   -0.00758
 13 Cu    0.00912    0.09668    0.01473
 14 Cu   -0.00205   -0.00586   -0.00055
 15 Cu   -0.01064   -0.00314   -0.00728
 16 Cu    0.03915    0.06479    0.07255
 17 Cu    0.04557    0.00445   -0.01275
 18 Cu    0.00079   -0.00471   -0.00154
 19 Cu    0.01329   -0.00385    0.06355
 20 Cu   -0.03359    0.01770    0.03930
 21 Cu    0.12012    0.07809   -0.08127
 22 Cu    0.00542    0.00166    0.00603
 23 Cu    0.00524   -0.00073   -0.00012
 24 Cu   -0.07637    0.01074    0.00178
 25 Cu    0.06741   -0.00128    0.00533
 26 Cu   -0.00597   -0.01065    0.00222
 27 Cu    0.01049    0.00652    0.01305
 28 Cu    0.00433   -0.00370    0.11358
 29 Cu   -0.01005    0.00302    0.01360
 30 Cu   -0.00051   -0.00342   -0.00378
 31 Cu   -0.01697    0.00974   -0.00048
 32 Cu   -0.03685   -0.07033    0.07792
 33 Cu    0.00383    0.11298   -0.13991
 34 Cu   -0.01010   -0.00119   -0.01375
 35 Cu    0.01363    0.02207   -0.02336
 36 N    -0.01360   -0.02948   -0.00238
 37 O    -0.37477   -0.07692   -0.02415
 38 C     0.44031    0.21234    0.18903
 39 N    -0.39022    0.20117   -0.18874
 40 H    -0.16787    0.06244    0.12893
 41 H    -0.00220   -0.00584    0.00410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580311    3.156826   17.586783    ( 0.0000,  0.0000,  0.0000)
  37 O      3.121859    0.755808   20.562162    ( 0.0000,  0.0000,  0.0000)
  38 C      1.991939    0.543832   20.284204    ( 0.0000,  0.0000,  0.0000)
  39 N      0.783948    0.396090   20.130839    ( 0.0000,  0.0000,  0.0000)
  40 H      0.455838    0.066578   19.220392    ( 0.0000,  0.0000,  0.0000)
  41 H      2.620366    3.163430   18.608518    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:02:27  -3.66   +inf  -154.398773    3      1      
iter:   2  08:04:34  -4.51  -3.68  -154.398503    2      1      
iter:   3  08:06:42  -5.11  -3.88  -154.398399    2      1      
iter:   4  08:08:50  -5.12  -4.02  -154.398260    3      1      
iter:   5  08:10:58  -5.51  -4.08  -154.398266    3      1      
iter:   6  08:13:06  -5.73  -4.05  -154.398166    3      1      
iter:   7  08:15:14  -5.79  -4.35  -154.398148    3      1      
iter:   8  08:17:22  -6.09  -4.38  -154.398121    2      1      
iter:   9  08:19:29  -6.34  -4.63  -154.398126    2      1      
iter:  10  08:21:37  -7.13  -4.71  -154.398126    2      1      
iter:  11  08:23:45  -6.73  -4.74  -154.398134    2      1      
iter:  12  08:25:52  -6.47  -4.73  -154.398156    2      1      
iter:  13  08:27:59  -7.18  -4.90  -154.398154    2      1      
iter:  14  08:30:06  -7.07  -4.91  -154.398124    2      1      
iter:  15  08:32:13  -7.77  -5.13  -154.398123    2      1      

Converged after 15 iterations.

Dipole moment: (-4.420175, -20.956631, -0.343038) |e|*Ang

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

Kinetic:       -452.383015
Potential:     +328.850674
External:        +0.000000
XC:             -37.498059
Entropy (-ST):   -0.327245
Local:           +6.795900
--------------------------
Free energy:   -154.561745
Extrapolated:  -154.398123

Fermi level: -5.00041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74514    0.22209
  0   208     -5.31967    0.21346
  0   209     -5.29841    0.21148
  0   210     -5.27725    0.20910

  1   207     -5.33993    0.43002
  1   208     -5.11046    0.33350
  1   209     -5.04550    0.27150
  1   210     -4.73885    0.03029



Forces in eV/Ang:
  0 Cu   -0.00618    0.00781    0.04987
  1 Cu   -0.04362    0.01037   -0.14976
  2 Cu    0.01034    0.01166   -0.00706
  3 Cu    0.00279   -0.00199   -0.03502
  4 Cu   -0.04324    0.05851   -0.00356
  5 Cu    0.04318   -0.09877   -0.12627
  6 Cu   -0.00151   -0.00253    0.00684
  7 Cu    0.01190   -0.01411    0.02054
  8 Cu    0.07113   -0.05643   -0.00362
  9 Cu   -0.08310    0.09675   -0.12937
 10 Cu    0.00390   -0.00473   -0.01443
 11 Cu   -0.01573    0.01176    0.01684
 12 Cu    0.08346   -0.03136   -0.00793
 13 Cu    0.00912    0.09662    0.01490
 14 Cu   -0.00197   -0.00554   -0.00014
 15 Cu   -0.01063   -0.00306   -0.00715
 16 Cu    0.03904    0.06477    0.07217
 17 Cu    0.04557    0.00458   -0.01263
 18 Cu    0.00092   -0.00456   -0.00092
 19 Cu    0.01470   -0.00242    0.06351
 20 Cu   -0.03367    0.01768    0.03898
 21 Cu    0.12019    0.07807   -0.08095
 22 Cu    0.00572    0.00154    0.00606
 23 Cu    0.00592   -0.00096   -0.00063
 24 Cu   -0.07634    0.01070    0.00145
 25 Cu    0.06750   -0.00139    0.00534
 26 Cu   -0.00591   -0.01073    0.00241
 27 Cu    0.01071    0.00614    0.01242
 28 Cu    0.00438   -0.00366    0.11324
 29 Cu   -0.01006    0.00316    0.01369
 30 Cu   -0.00074   -0.00356   -0.00357
 31 Cu   -0.01779    0.01019   -0.00048
 32 Cu   -0.03683   -0.07026    0.07760
 33 Cu    0.00383    0.11296   -0.13979
 34 Cu   -0.01029   -0.00131   -0.01368
 35 Cu    0.01347    0.02233   -0.02380
 36 N    -0.01677   -0.03102   -0.00434
 37 O    -0.34727   -0.08052   -0.01779
 38 C     0.40479    0.19926    0.17154
 39 N    -0.36933    0.21639   -0.19755
 40 H    -0.17022    0.08344    0.14347
 41 H    -0.00176   -0.00635    0.00439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580391    3.156864   17.586743    ( 0.0000,  0.0000,  0.0000)
  37 O      3.120268    0.757746   20.563090    ( 0.0000,  0.0000,  0.0000)
  38 C      1.992092    0.542240   20.282746    ( 0.0000,  0.0000,  0.0000)
  39 N      0.784490    0.393344   20.125185    ( 0.0000,  0.0000,  0.0000)
  40 H      0.456017    0.056746   19.218160    ( 0.0000,  0.0000,  0.0000)
  41 H      2.620017    3.163719   18.608552    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:53:43  -3.69   +inf  -154.397698    3      1      
iter:   2  08:55:51  -4.51  -3.66  -154.397382    2      1      
iter:   3  08:57:58  -5.08  -3.86  -154.397266    3      1      
iter:   4  09:00:06  -5.04  -4.01  -154.397174    3      1      
iter:   5  09:02:13  -5.51  -4.09  -154.397210    3      1      
iter:   6  09:04:20  -5.67  -4.03  -154.397036    3      1      
iter:   7  09:06:28  -5.69  -4.40  -154.397016    3      1      
iter:   8  09:08:35  -6.25  -4.35  -154.396987    2      1      
iter:   9  09:10:43  -6.15  -4.53  -154.396996    2      1      
iter:  10  09:12:50  -6.82  -4.66  -154.397002    2      1      
iter:  11  09:14:57  -6.93  -4.67  -154.397011    2      1      
iter:  12  09:17:04  -6.58  -4.69  -154.397026    2      1      
iter:  13  09:19:11  -7.29  -4.92  -154.397023    2      1      
iter:  14  09:21:18  -7.78  -4.93  -154.397011    2      1      

Converged after 14 iterations.

Dipole moment: (-4.451147, -20.928438, -0.342723) |e|*Ang

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

Kinetic:       -452.511052
Potential:     +328.973230
External:        +0.000000
XC:             -37.491497
Entropy (-ST):   -0.327222
Local:           +6.795918
--------------------------
Free energy:   -154.560623
Extrapolated:  -154.397011

Fermi level: -5.00013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74491    0.22209
  0   208     -5.31924    0.21344
  0   209     -5.29814    0.21148
  0   210     -5.27692    0.20909

  1   207     -5.33970    0.43003
  1   208     -5.11025    0.33355
  1   209     -5.04526    0.27154
  1   210     -4.73861    0.03030



Forces in eV/Ang:
  0 Cu   -0.00625    0.00770    0.04990
  1 Cu   -0.04360    0.01056   -0.14989
  2 Cu    0.01046    0.01131   -0.00665
  3 Cu    0.00270   -0.00138   -0.03489
  4 Cu   -0.04331    0.05855   -0.00357
  5 Cu    0.04331   -0.09876   -0.12640
  6 Cu   -0.00153   -0.00245    0.00699
  7 Cu    0.01195   -0.01413    0.02373
  8 Cu    0.07106   -0.05647   -0.00361
  9 Cu   -0.08290    0.09674   -0.12965
 10 Cu    0.00380   -0.00457   -0.01361
 11 Cu   -0.01535    0.01170    0.01762
 12 Cu    0.08361   -0.03131   -0.00784
 13 Cu    0.00917    0.09661    0.01464
 14 Cu   -0.00220   -0.00583   -0.00019
 15 Cu   -0.01060   -0.00324   -0.00618
 16 Cu    0.03923    0.06492    0.07226
 17 Cu    0.04548    0.00457   -0.01277
 18 Cu    0.00096   -0.00462   -0.00140
 19 Cu    0.01319   -0.00347    0.06510
 20 Cu   -0.03352    0.01778    0.03902
 21 Cu    0.12018    0.07803   -0.08121
 22 Cu    0.00548    0.00153    0.00613
 23 Cu    0.00535   -0.00082    0.00152
 24 Cu   -0.07644    0.01056    0.00147
 25 Cu    0.06741   -0.00137    0.00518
 26 Cu   -0.00589   -0.01067    0.00259
 27 Cu    0.01059    0.00634    0.01492
 28 Cu    0.00428   -0.00364    0.11324
 29 Cu   -0.01008    0.00301    0.01338
 30 Cu   -0.00060   -0.00332   -0.00375
 31 Cu   -0.01594    0.00909    0.00114
 32 Cu   -0.03689   -0.07032    0.07765
 33 Cu    0.00366    0.11293   -0.14001
 34 Cu   -0.00996   -0.00125   -0.01340
 35 Cu    0.01354    0.02411   -0.02380
 36 N    -0.01983   -0.02943   -0.00084
 37 O    -0.29181   -0.08115   -0.00507
 38 C     0.32197    0.18628    0.13448
 39 N    -0.31052    0.22594   -0.14440
 40 H    -0.17548    0.07231    0.11746
 41 H    -0.00197   -0.00649    0.00158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580466    3.156850   17.586732    ( 0.0000,  0.0000,  0.0000)
  37 O      3.119050    0.757072   20.563652    ( 0.0000,  0.0000,  0.0000)
  38 C      1.992186    0.539992   20.281183    ( 0.0000,  0.0000,  0.0000)
  39 N      0.784874    0.391400   20.118989    ( 0.0000,  0.0000,  0.0000)
  40 H      0.456773    0.045877   19.215086    ( 0.0000,  0.0000,  0.0000)
  41 H      2.619652    3.164151   18.608575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:40:56  -3.69   +inf  -154.395925    3      1      
iter:   2  09:43:03  -4.55  -3.70  -154.395618    2      1      
iter:   3  09:45:10  -5.14  -3.92  -154.395538    2      1      
iter:   4  09:47:17  -5.12  -4.05  -154.395586    3      1      
iter:   5  09:49:24  -5.54  -4.03  -154.395625    2      1      
iter:   6  09:51:31  -5.73  -4.01  -154.395424    3      1      
iter:   7  09:53:38  -5.88  -4.40  -154.395423    3      1      
iter:   8  09:55:46  -6.10  -4.40  -154.395342    2      1      
iter:   9  09:57:53  -6.64  -4.63  -154.395338    2      1      
iter:  10  10:00:00  -6.88  -4.64  -154.395367    2      1      
iter:  11  10:02:08  -6.52  -4.77  -154.395401    2      1      
iter:  12  10:04:15  -7.58  -4.82  -154.395395    2      1      

Converged after 12 iterations.

Dipole moment: (-4.495707, -20.875920, -0.340430) |e|*Ang

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

Kinetic:       -452.428234
Potential:     +328.901509
External:        +0.000000
XC:             -37.501141
Entropy (-ST):   -0.327217
Local:           +6.796078
--------------------------
Free energy:   -154.559004
Extrapolated:  -154.395395

Fermi level: -4.99690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.74166    0.22209
  0   208     -5.31607    0.21345
  0   209     -5.29497    0.21149
  0   210     -5.27379    0.20911

  1   207     -5.33649    0.43003
  1   208     -5.10707    0.33359
  1   209     -5.04198    0.27149
  1   210     -4.73532    0.03028



Forces in eV/Ang:
  0 Cu   -0.00617    0.00765    0.05208
  1 Cu   -0.04348    0.01091   -0.14901
  2 Cu    0.01074    0.01171   -0.00760
  3 Cu    0.00208   -0.00093   -0.04105
  4 Cu   -0.04334    0.05866   -0.00135
  5 Cu    0.04356   -0.09878   -0.12559
  6 Cu   -0.00141   -0.00290    0.00601
  7 Cu    0.01164   -0.01377    0.02037
  8 Cu    0.07109   -0.05650   -0.00149
  9 Cu   -0.08283    0.09664   -0.12886
 10 Cu    0.00361   -0.00439   -0.01454
 11 Cu   -0.01572    0.01061    0.01301
 12 Cu    0.08364   -0.03134   -0.00574
 13 Cu    0.00908    0.09690    0.01544
 14 Cu   -0.00221   -0.00493   -0.00055
 15 Cu   -0.00975   -0.00239   -0.01136
 16 Cu    0.03926    0.06494    0.07422
 17 Cu    0.04546    0.00454   -0.01210
 18 Cu    0.00165   -0.00516   -0.00178
 19 Cu    0.01536   -0.00125    0.06271
 20 Cu   -0.03356    0.01779    0.04113
 21 Cu    0.12028    0.07777   -0.08040
 22 Cu    0.00577    0.00164    0.00513
 23 Cu    0.00616   -0.00141   -0.00182
 24 Cu   -0.07655    0.01055    0.00368
 25 Cu    0.06735   -0.00127    0.00575
 26 Cu   -0.00636   -0.01031    0.00175
 27 Cu    0.01021    0.00654    0.01131
 28 Cu    0.00428   -0.00362    0.11530
 29 Cu   -0.01031    0.00294    0.01428
 30 Cu   -0.00122   -0.00395   -0.00431
 31 Cu   -0.01748    0.00981   -0.00090
 32 Cu   -0.03687   -0.07037    0.07962
 33 Cu    0.00350    0.11264   -0.13909
 34 Cu   -0.01008   -0.00160   -0.01440
 35 Cu    0.01312    0.02171   -0.02665
 36 N    -0.01984   -0.03063   -0.00127
 37 O    -0.24557   -0.07680    0.00883
 38 C     0.24247    0.18041    0.11250
 39 N    -0.27792    0.27350   -0.06772
 40 H    -0.17676    0.09189    0.11661
 41 H    -0.00172   -0.00722    0.00038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580558    3.156599   17.586692    ( 0.0000,  0.0000,  0.0000)
  37 O      3.118375    0.759003   20.564530    ( 0.0000,  0.0000,  0.0000)
  38 C      1.993662    0.540076   20.280179    ( 0.0000,  0.0000,  0.0000)
  39 N      0.786557    0.390331   20.113567    ( 0.0000,  0.0000,  0.0000)
  40 H      0.456757    0.035863   19.213152    ( 0.0000,  0.0000,  0.0000)
  41 H      2.619290    3.164320   18.608600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:26:08  -3.74   +inf  -154.394652    3      1      
iter:   2  10:28:15  -4.57  -3.66  -154.394304    3      1      
iter:   3  10:30:22  -5.12  -3.76  -154.394071    3      1      
iter:   4  10:32:30  -5.02  -3.88  -154.394034    3      1      
iter:   5  10:34:37  -5.63  -4.03  -154.394056    2      1      
iter:   6  10:36:45  -5.97  -4.01  -154.393902    3      1      
iter:   7  10:38:52  -5.76  -4.30  -154.393894    3      1      
iter:   8  10:41:00  -6.00  -4.34  -154.393799    2      1      
iter:   9  10:43:08  -6.21  -4.54  -154.393787    2      1      
iter:  10  10:45:16  -6.80  -4.54  -154.393797    2      1      
iter:  11  10:47:24  -6.75  -4.66  -154.393815    2      1      
iter:  12  10:49:32  -6.73  -4.70  -154.393846    2      1      
iter:  13  10:51:40  -7.35  -4.81  -154.393849    2      1      
iter:  14  10:53:48  -7.13  -4.86  -154.393819    2      1      
iter:  15  10:55:50  -7.77  -5.03  -154.393823    2      1      

Converged after 15 iterations.

Dipole moment: (-4.565176, -20.767291, -0.337979) |e|*Ang

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

Kinetic:       -452.362121
Potential:     +328.846135
External:        +0.000000
XC:             -37.512841
Entropy (-ST):   -0.327267
Local:           +6.798638
--------------------------
Free energy:   -154.557456
Extrapolated:  -154.393823

Fermi level: -4.99513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73988    0.22209
  0   208     -5.31422    0.21344
  0   209     -5.29327    0.21149
  0   210     -5.27198    0.20910

  1   207     -5.33474    0.43004
  1   208     -5.10532    0.33360
  1   209     -5.04033    0.27161
  1   210     -4.73359    0.03029



Forces in eV/Ang:
  0 Cu   -0.00628    0.00764    0.04902
  1 Cu   -0.04367    0.01046   -0.15044
  2 Cu    0.01022    0.01142   -0.00630
  3 Cu    0.00247   -0.00171   -0.03692
  4 Cu   -0.04332    0.05857   -0.00449
  5 Cu    0.04318   -0.09877   -0.12682
  6 Cu   -0.00145   -0.00254    0.00720
  7 Cu    0.01163   -0.01372    0.02145
  8 Cu    0.07112   -0.05642   -0.00449
  9 Cu   -0.08289    0.09673   -0.12997
 10 Cu    0.00385   -0.00457   -0.01371
 11 Cu   -0.01553    0.01162    0.01671
 12 Cu    0.08365   -0.03142   -0.00876
 13 Cu    0.00924    0.09644    0.01414
 14 Cu   -0.00210   -0.00580    0.00029
 15 Cu   -0.01027   -0.00346   -0.00775
 16 Cu    0.03916    0.06492    0.07130
 17 Cu    0.04547    0.00458   -0.01327
 18 Cu    0.00091   -0.00445   -0.00068
 19 Cu    0.01378   -0.00200    0.06341
 20 Cu   -0.03358    0.01786    0.03817
 21 Cu    0.12007    0.07814   -0.08156
 22 Cu    0.00564    0.00142    0.00619
 23 Cu    0.00574   -0.00105    0.00013
 24 Cu   -0.07645    0.01052    0.00066
 25 Cu    0.06741   -0.00135    0.00477
 26 Cu   -0.00582   -0.01064    0.00297
 27 Cu    0.01047    0.00617    0.01307
 28 Cu    0.00435   -0.00368    0.11237
 29 Cu   -0.00993    0.00302    0.01298
 30 Cu   -0.00057   -0.00350   -0.00341
 31 Cu   -0.01557    0.00894    0.00012
 32 Cu   -0.03689   -0.07019    0.07677
 33 Cu    0.00374    0.11301   -0.14038
 34 Cu   -0.01019   -0.00115   -0.01335
 35 Cu    0.01331    0.02182   -0.02321
 36 N    -0.02037   -0.02367    0.00321
 37 O    -0.12607   -0.05961    0.03635
 38 C     0.07485    0.13035    0.05162
 39 N    -0.23298    0.26840   -0.04089
 40 H    -0.15949    0.11014    0.14223
 41 H    -0.00107   -0.00783   -0.00159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580554    3.156297   17.586717    ( 0.0000,  0.0000,  0.0000)
  37 O      3.118428    0.762113   20.565636    ( 0.0000,  0.0000,  0.0000)
  38 C      1.995618    0.540899   20.279008    ( 0.0000,  0.0000,  0.0000)
  39 N      0.788421    0.389370   20.108081    ( 0.0000,  0.0000,  0.0000)
  40 H      0.456768    0.026741   19.212662    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618946    3.164346   18.608597    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:13:16  -3.71   +inf  -154.392815    3      1      
iter:   2  11:15:23  -4.52  -3.67  -154.392466    1      1      
iter:   3  11:17:31  -5.09  -3.89  -154.392391    2      1      
iter:   4  11:19:38  -5.14  -4.10  -154.392380    3      1      
iter:   5  11:21:45  -5.46  -4.14  -154.392446    3      1      
iter:   6  11:23:52  -5.59  -4.08  -154.392226    3      1      
iter:   7  11:26:00  -5.77  -4.48  -154.392213    3      1      
iter:   8  11:28:07  -6.50  -4.46  -154.392217    2      1      
iter:   9  11:30:14  -6.29  -4.66  -154.392245    2      1      
iter:  10  11:32:22  -6.96  -4.66  -154.392245    2      1      
iter:  11  11:34:30  -7.20  -4.77  -154.392253    2      1      
iter:  12  11:36:38  -7.42  -4.81  -154.392246    2      1      

Converged after 12 iterations.

Dipole moment: (-4.641861, -20.643445, -0.336615) |e|*Ang

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

Kinetic:       -452.528823
Potential:     +329.003411
External:        +0.000000
XC:             -37.501628
Entropy (-ST):   -0.327257
Local:           +6.798422
--------------------------
Free energy:   -154.555874
Extrapolated:  -154.392246

Fermi level: -4.99344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73824    0.22209
  0   208     -5.31232    0.21342
  0   209     -5.29162    0.21150
  0   210     -5.27026    0.20910

  1   207     -5.33309    0.43004
  1   208     -5.10363    0.33361
  1   209     -5.03868    0.27164
  1   210     -4.73197    0.03031



Forces in eV/Ang:
  0 Cu   -0.00634    0.00760    0.05013
  1 Cu   -0.04362    0.01070   -0.15017
  2 Cu    0.01055    0.01100   -0.00603
  3 Cu    0.00249   -0.00160   -0.03577
  4 Cu   -0.04334    0.05863   -0.00345
  5 Cu    0.04341   -0.09881   -0.12670
  6 Cu   -0.00158   -0.00234    0.00685
  7 Cu    0.01163   -0.01397    0.02480
  8 Cu    0.07102   -0.05654   -0.00340
  9 Cu   -0.08287    0.09667   -0.12983
 10 Cu    0.00371   -0.00433   -0.01322
 11 Cu   -0.01564    0.01204    0.01848
 12 Cu    0.08373   -0.03132   -0.00765
 13 Cu    0.00918    0.09666    0.01434
 14 Cu   -0.00231   -0.00598    0.00012
 15 Cu   -0.01040   -0.00377   -0.00622
 16 Cu    0.03930    0.06508    0.07243
 17 Cu    0.04546    0.00461   -0.01296
 18 Cu    0.00124   -0.00459   -0.00131
 19 Cu    0.01169   -0.00347    0.06398
 20 Cu   -0.03343    0.01780    0.03926
 21 Cu    0.12024    0.07795   -0.08134
 22 Cu    0.00537    0.00153    0.00603
 23 Cu    0.00552   -0.00066    0.00278
 24 Cu   -0.07648    0.01047    0.00173
 25 Cu    0.06741   -0.00135    0.00485
 26 Cu   -0.00602   -0.01061    0.00290
 27 Cu    0.01053    0.00603    0.01615
 28 Cu    0.00424   -0.00359    0.11356
 29 Cu   -0.01015    0.00300    0.01315
 30 Cu   -0.00067   -0.00334   -0.00378
 31 Cu   -0.01377    0.00800    0.00161
 32 Cu   -0.03692   -0.07034    0.07795
 33 Cu    0.00358    0.11282   -0.14002
 34 Cu   -0.00978   -0.00120   -0.01318
 35 Cu    0.01353    0.02133   -0.02096
 36 N    -0.01819   -0.01595    0.00001
 37 O    -0.05710   -0.03602    0.05637
 38 C    -0.08944    0.10282    0.00162
 39 N    -0.15004    0.29684    0.00250
 40 H    -0.16044    0.09331    0.10972
 41 H    -0.00105   -0.00843   -0.00069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580504    3.155991   17.586695    ( 0.0000,  0.0000,  0.0000)
  37 O      3.118696    0.766527   20.566889    ( 0.0000,  0.0000,  0.0000)
  38 C      1.997995    0.542856   20.277798    ( 0.0000,  0.0000,  0.0000)
  39 N      0.791084    0.389010   20.102740    ( 0.0000,  0.0000,  0.0000)
  40 H      0.456528    0.018042   19.212844    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618611    3.164220   18.608608    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:02:22  -3.64   +inf  -154.391177    3      1      
iter:   2  12:04:30  -4.46  -3.74  -154.390953    2      1      
iter:   3  12:06:38  -5.03  -3.94  -154.390907    2      1      
iter:   4  12:08:45  -5.07  -4.02  -154.390976    3      1      
iter:   5  12:10:52  -5.43  -4.01  -154.391046    3      1      
iter:   6  12:13:00  -5.67  -3.98  -154.390816    3      1      
iter:   7  12:15:08  -5.73  -4.34  -154.390839    3      1      
iter:   8  12:17:16  -6.02  -4.32  -154.390728    3      1      
iter:   9  12:19:23  -6.72  -4.57  -154.390725    2      1      
iter:  10  12:21:31  -6.89  -4.60  -154.390755    2      1      
iter:  11  12:23:38  -6.46  -4.70  -154.390780    2      1      
iter:  12  12:25:45  -7.35  -4.83  -154.390779    2      1      
iter:  13  12:27:52  -8.00  -4.88  -154.390775    2      1      

Converged after 13 iterations.

Dipole moment: (-4.734455, -20.484634, -0.333747) |e|*Ang

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

Kinetic:       -452.331645
Potential:     +328.837748
External:        +0.000000
XC:             -37.531853
Entropy (-ST):   -0.327262
Local:           +6.798606
--------------------------
Free energy:   -154.554406
Extrapolated:  -154.390775

Fermi level: -4.98974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73441    0.22209
  0   208     -5.30853    0.21342
  0   209     -5.28801    0.21151
  0   210     -5.26666    0.20911

  1   207     -5.32939    0.43004
  1   208     -5.09993    0.33361
  1   209     -5.03501    0.27168
  1   210     -4.72818    0.03029



Forces in eV/Ang:
  0 Cu   -0.00638    0.00749    0.05181
  1 Cu   -0.04354    0.01098   -0.14953
  2 Cu    0.01081    0.01128   -0.00731
  3 Cu    0.00218   -0.00222   -0.03872
  4 Cu   -0.04339    0.05876   -0.00182
  5 Cu    0.04368   -0.09877   -0.12592
  6 Cu   -0.00159   -0.00264    0.00539
  7 Cu    0.01136   -0.01391    0.02155
  8 Cu    0.07100   -0.05659   -0.00177
  9 Cu   -0.08284    0.09657   -0.12908
 10 Cu    0.00336   -0.00437   -0.01466
 11 Cu   -0.01697    0.01157    0.01584
 12 Cu    0.08379   -0.03135   -0.00607
 13 Cu    0.00917    0.09690    0.01511
 14 Cu   -0.00206   -0.00494   -0.00079
 15 Cu   -0.01031   -0.00310   -0.00901
 16 Cu    0.03936    0.06523    0.07387
 17 Cu    0.04551    0.00477   -0.01227
 18 Cu    0.00219   -0.00464   -0.00205
 19 Cu    0.01242   -0.00261    0.06080
 20 Cu   -0.03337    0.01777    0.04089
 21 Cu    0.12045    0.07768   -0.08043
 22 Cu    0.00592    0.00156    0.00451
 23 Cu    0.00646   -0.00095    0.00005
 24 Cu   -0.07650    0.01039    0.00354
 25 Cu    0.06731   -0.00134    0.00543
 26 Cu   -0.00655   -0.01032    0.00148
 27 Cu    0.01075    0.00569    0.01323
 28 Cu    0.00423   -0.00351    0.11512
 29 Cu   -0.01049    0.00300    0.01398
 30 Cu   -0.00156   -0.00374   -0.00447
 31 Cu   -0.01527    0.00910   -0.00053
 32 Cu   -0.03696   -0.07036    0.07956
 33 Cu    0.00332    0.11245   -0.13916
 34 Cu   -0.01000   -0.00197   -0.01470
 35 Cu    0.01365    0.01742   -0.02107
 36 N    -0.01322   -0.00771    0.00224
 37 O     0.02474   -0.00649    0.08072
 38 C    -0.24043    0.06460   -0.04643
 39 N    -0.11623    0.31646    0.04405
 40 H    -0.15640    0.08386    0.07975
 41 H    -0.00047   -0.00878   -0.00208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580456    3.155723   17.586693    ( 0.0000,  0.0000,  0.0000)
  37 O      3.119296    0.770750   20.568158    ( 0.0000,  0.0000,  0.0000)
  38 C      2.000278    0.544621   20.276229    ( 0.0000,  0.0000,  0.0000)
  39 N      0.793584    0.389171   20.097409    ( 0.0000,  0.0000,  0.0000)
  40 H      0.456748    0.009018   19.212876    ( 0.0000,  0.0000,  0.0000)
  41 H      2.618283    3.164094   18.608606    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:47:30  -3.64   +inf  -154.389522    3      1      
iter:   2  12:49:37  -4.47  -3.81  -154.389471    2      1      
iter:   3  12:51:44  -5.05  -3.88  -154.389395    3      1      
iter:   4  12:53:52  -4.97  -3.96  -154.389472    3      1      
iter:   5  12:55:59  -5.55  -4.02  -154.389513    2      1      
iter:   6  12:58:06  -5.81  -4.01  -154.389306    3      1      
iter:   7  13:00:13  -5.74  -4.35  -154.389308    2      1      
iter:   8  13:02:20  -6.00  -4.35  -154.389205    2      1      
iter:   9  13:04:28  -6.49  -4.66  -154.389200    2      1      
iter:  10  13:06:35  -6.71  -4.65  -154.389236    2      1      
iter:  11  13:08:42  -6.88  -4.88  -154.389243    2      1      
iter:  12  13:10:48  -7.45  -4.84  -154.389242    2      1      

Converged after 12 iterations.

Dipole moment: (-4.839161, -20.304417, -0.331739) |e|*Ang

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

Kinetic:       -452.383093
Potential:     +328.890484
External:        +0.000000
XC:             -37.528943
Entropy (-ST):   -0.327290
Local:           +6.795956
--------------------------
Free energy:   -154.552887
Extrapolated:  -154.389242

Fermi level: -4.98734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73205    0.22209
  0   208     -5.30588    0.21340
  0   209     -5.28552    0.21150
  0   210     -5.26407    0.20909

  1   207     -5.32705    0.43005
  1   208     -5.09744    0.33354
  1   209     -5.03271    0.27179
  1   210     -4.72577    0.03028



Forces in eV/Ang:
  0 Cu   -0.00637    0.00750    0.05285
  1 Cu   -0.04362    0.01076   -0.14860
  2 Cu    0.01052    0.01106   -0.00652
  3 Cu    0.00089   -0.00166   -0.04343
  4 Cu   -0.04339    0.05867   -0.00083
  5 Cu    0.04351   -0.09884   -0.12505
  6 Cu   -0.00156   -0.00246    0.00629
  7 Cu    0.01101   -0.01357    0.01969
  8 Cu    0.07104   -0.05649   -0.00076
  9 Cu   -0.08292    0.09671   -0.12814
 10 Cu    0.00364   -0.00430   -0.01396
 11 Cu   -0.01587    0.01066    0.01270
 12 Cu    0.08377   -0.03144   -0.00501
 13 Cu    0.00916    0.09671    0.01597
 14 Cu   -0.00217   -0.00576   -0.00073
 15 Cu   -0.00880   -0.00423   -0.01275
 16 Cu    0.03930    0.06514    0.07480
 17 Cu    0.04547    0.00463   -0.01154
 18 Cu    0.00145   -0.00443   -0.00172
 19 Cu    0.01048   -0.00207    0.05724
 20 Cu   -0.03345    0.01787    0.04183
 21 Cu    0.12030    0.07789   -0.07962
 22 Cu    0.00558    0.00150    0.00536
 23 Cu    0.00609   -0.00078   -0.00155
 24 Cu   -0.07649    0.01041    0.00447
 25 Cu    0.06742   -0.00136    0.00639
 26 Cu   -0.00617   -0.01046    0.00229
 27 Cu    0.01054    0.00572    0.01146
 28 Cu    0.00429   -0.00357    0.11597
 29 Cu   -0.01028    0.00300    0.01475
 30 Cu   -0.00086   -0.00353   -0.00437
 31 Cu   -0.01351    0.00859   -0.00254
 32 Cu   -0.03693   -0.07027    0.08039
 33 Cu    0.00354    0.11276   -0.13837
 34 Cu   -0.00995   -0.00144   -0.01394
 35 Cu    0.01285    0.01632   -0.02211
 36 N    -0.00960   -0.00079    0.00184
 37 O     0.06305    0.01551    0.10210
 38 C    -0.34246    0.04314   -0.06898
 39 N    -0.08566    0.33404    0.11894
 40 H    -0.14491    0.06490    0.06390
 41 H    -0.00013   -0.00921   -0.00191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580399    3.155489   17.586681    ( 0.0000,  0.0000,  0.0000)
  37 O      3.119889    0.774713   20.569472    ( 0.0000,  0.0000,  0.0000)
  38 C      2.002702    0.546318   20.274548    ( 0.0000,  0.0000,  0.0000)
  39 N      0.795927    0.389815   20.092534    ( 0.0000,  0.0000,  0.0000)
  40 H      0.457529   -0.000502   19.212937    ( 0.0000,  0.0000,  0.0000)
  41 H      2.617957    3.163969   18.608610    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:38  -3.67   +inf  -154.387969    3      1      
iter:   2  13:36:46  -4.49  -3.76  -154.387911    3      1      
iter:   3  13:38:53  -5.06  -3.83  -154.387756    3      1      
iter:   4  13:41:00  -5.33  -3.99  -154.387701    3      1      
iter:   5  13:43:08  -5.37  -4.21  -154.387744    2      1      
iter:   6  13:45:15  -5.93  -4.32  -154.387691    2      1      
iter:   7  13:47:22  -6.00  -4.37  -154.387600    3      1      
iter:   8  13:49:30  -6.30  -4.54  -154.387592    2      1      
iter:   9  13:51:38  -6.88  -4.58  -154.387602    2      1      
iter:  10  13:53:46  -6.60  -4.79  -154.387634    2      1      
iter:  11  13:55:54  -7.34  -4.87  -154.387634    2      1      
iter:  12  13:58:02  -7.75  -4.91  -154.387622    2      1      

Converged after 12 iterations.

Dipole moment: (-4.957029, -20.099646, -0.329693) |e|*Ang

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

Kinetic:       -452.421366
Potential:     +328.925629
External:        +0.000000
XC:             -37.521975
Entropy (-ST):   -0.327318
Local:           +6.793749
--------------------------
Free energy:   -154.551281
Extrapolated:  -154.387622

Fermi level: -4.98565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.73034    0.22209
  0   208     -5.30408    0.21339
  0   209     -5.28396    0.21151
  0   210     -5.26243    0.20909

  1   207     -5.32540    0.43006
  1   208     -5.09577    0.33355
  1   209     -5.03107    0.27184
  1   210     -4.72414    0.03030



Forces in eV/Ang:
  0 Cu   -0.00639    0.00749    0.05170
  1 Cu   -0.04367    0.01067   -0.14928
  2 Cu    0.01054    0.01086   -0.00624
  3 Cu    0.00207   -0.00197   -0.03889
  4 Cu   -0.04340    0.05866   -0.00193
  5 Cu    0.04342   -0.09889   -0.12569
  6 Cu   -0.00160   -0.00235    0.00634
  7 Cu    0.01120   -0.01352    0.02123
  8 Cu    0.07102   -0.05649   -0.00187
  9 Cu   -0.08296    0.09673   -0.12872
 10 Cu    0.00364   -0.00420   -0.01358
 11 Cu   -0.01592    0.01176    0.01550
 12 Cu    0.08378   -0.03144   -0.00614
 13 Cu    0.00919    0.09661    0.01536
 14 Cu   -0.00229   -0.00600   -0.00020
 15 Cu   -0.00984   -0.00413   -0.00919
 16 Cu    0.03932    0.06516    0.07386
 17 Cu    0.04548    0.00461   -0.01206
 18 Cu    0.00133   -0.00436   -0.00149
 19 Cu    0.00955   -0.00383    0.05872
 20 Cu   -0.03344    0.01788    0.04079
 21 Cu    0.12027    0.07802   -0.08022
 22 Cu    0.00541    0.00148    0.00541
 23 Cu    0.00570   -0.00056    0.00007
 24 Cu   -0.07651    0.01040    0.00335
 25 Cu    0.06745   -0.00139    0.00587
 26 Cu   -0.00606   -0.01050    0.00252
 27 Cu    0.01038    0.00565    0.01324
 28 Cu    0.00428   -0.00355    0.11506
 29 Cu   -0.01017    0.00301    0.01406
 30 Cu   -0.00072   -0.00345   -0.00419
 31 Cu   -0.01346    0.00794   -0.00097
 32 Cu   -0.03691   -0.07028    0.07947
 33 Cu    0.00359    0.11285   -0.13905
 34 Cu   -0.00980   -0.00127   -0.01352
 35 Cu    0.01339    0.01571   -0.01978
 36 N    -0.00712    0.00248    0.00233
 37 O     0.10664    0.04615    0.11301
 38 C    -0.45815    0.02253   -0.10384
 39 N    -0.01414    0.32580    0.14939
 40 H    -0.12098    0.05184    0.07057
 41 H     0.00006   -0.00984   -0.00175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580327    3.155183   17.586666    ( 0.0000,  0.0000,  0.0000)
  37 O      3.120709    0.779584   20.570887    ( 0.0000,  0.0000,  0.0000)
  38 C      2.005298    0.548940   20.272748    ( 0.0000,  0.0000,  0.0000)
  39 N      0.798876    0.391242   20.087847    ( 0.0000,  0.0000,  0.0000)
  40 H      0.458630   -0.009927   19.213943    ( 0.0000,  0.0000,  0.0000)
  41 H      2.617641    3.163720   18.608627    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:37  -3.60   +inf  -154.386635    3      1      
iter:   2  14:23:45  -4.44  -3.90  -154.386669    2      1      
iter:   3  14:25:52  -5.03  -3.99  -154.386653    2      1      
iter:   4  14:27:59  -5.12  -4.04  -154.386629    3      1      
iter:   5  14:30:06  -5.50  -4.06  -154.386653    2      1      
iter:   6  14:32:13  -5.71  -4.04  -154.386515    3      1      
iter:   7  14:34:21  -5.84  -4.39  -154.386514    2      1      
iter:   8  14:36:28  -6.10  -4.48  -154.386462    2      1      
iter:   9  14:38:35  -6.64  -4.69  -154.386462    2      1      
iter:  10  14:40:43  -6.82  -4.70  -154.386485    2      1      
iter:  11  14:42:50  -6.87  -4.81  -154.386500    2      1      
iter:  12  14:44:57  -7.26  -4.82  -154.386508    2      1      
iter:  13  14:47:04  -7.66  -4.93  -154.386506    2      1      

Converged after 13 iterations.

Dipole moment: (-5.092660, -19.858556, -0.327054) |e|*Ang

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

Kinetic:       -452.362890
Potential:     +328.880179
External:        +0.000000
XC:             -37.531492
Entropy (-ST):   -0.327300
Local:           +6.791347
--------------------------
Free energy:   -154.550156
Extrapolated:  -154.386506

Fermi level: -4.98302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72759    0.22209
  0   208     -5.30135    0.21338
  0   209     -5.28141    0.21152
  0   210     -5.25991    0.20910

  1   207     -5.32279    0.43006
  1   208     -5.09318    0.33358
  1   209     -5.02850    0.27190
  1   210     -4.72140    0.03027



Forces in eV/Ang:
  0 Cu   -0.00642    0.00730    0.05080
  1 Cu   -0.04367    0.01076   -0.15010
  2 Cu    0.01042    0.01125   -0.00711
  3 Cu    0.00148   -0.00289   -0.04026
  4 Cu   -0.04347    0.05881   -0.00295
  5 Cu    0.04354   -0.09881   -0.12618
  6 Cu   -0.00158   -0.00263    0.00533
  7 Cu    0.01049   -0.01327    0.01870
  8 Cu    0.07095   -0.05653   -0.00279
  9 Cu   -0.08293    0.09661   -0.12919
 10 Cu    0.00333   -0.00451   -0.01497
 11 Cu   -0.01732    0.01107    0.01411
 12 Cu    0.08382   -0.03146   -0.00710
 13 Cu    0.00928    0.09670    0.01483
 14 Cu   -0.00175   -0.00495   -0.00114
 15 Cu   -0.00941   -0.00354   -0.01053
 16 Cu    0.03941    0.06529    0.07279
 17 Cu    0.04556    0.00486   -0.01264
 18 Cu    0.00217   -0.00400   -0.00196
 19 Cu    0.00986   -0.00312    0.05684
 20 Cu   -0.03338    0.01787    0.03992
 21 Cu    0.12043    0.07785   -0.08049
 22 Cu    0.00625    0.00132    0.00435
 23 Cu    0.00707   -0.00097   -0.00196
 24 Cu   -0.07649    0.01030    0.00261
 25 Cu    0.06735   -0.00140    0.00532
 26 Cu   -0.00649   -0.01029    0.00163
 27 Cu    0.01057    0.00520    0.01101
 28 Cu    0.00427   -0.00346    0.11411
 29 Cu   -0.01041    0.00306    0.01366
 30 Cu   -0.00152   -0.00375   -0.00462
 31 Cu   -0.01454    0.00886   -0.00201
 32 Cu   -0.03689   -0.07026    0.07863
 33 Cu    0.00341    0.11257   -0.13944
 34 Cu   -0.01030   -0.00209   -0.01472
 35 Cu    0.01346    0.01214   -0.01882
 36 N    -0.00160    0.01138    0.00413
 37 O     0.15006    0.06822    0.12004
 38 C    -0.53032    0.00016   -0.11985
 39 N     0.03505    0.31832    0.13272
 40 H    -0.10843    0.04189    0.07184
 41 H     0.00061   -0.01023   -0.00320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580270    3.154862   17.586674    ( 0.0000,  0.0000,  0.0000)
  37 O      3.122597    0.785663   20.572431    ( 0.0000,  0.0000,  0.0000)
  38 C      2.008746    0.553289   20.270965    ( 0.0000,  0.0000,  0.0000)
  39 N      0.803030    0.394943   20.082752    ( 0.0000,  0.0000,  0.0000)
  40 H      0.460327   -0.019126   19.216657    ( 0.0000,  0.0000,  0.0000)
  41 H      2.617360    3.163221   18.608632    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:06:52  -3.41   +inf  -154.387609    3      1      
iter:   2  15:08:59  -4.26  -3.50  -154.386839    2      1      
iter:   3  15:11:07  -4.84  -3.72  -154.386567    3      1      
iter:   4  15:13:14  -4.72  -3.88  -154.386528    3      1      
iter:   5  15:15:21  -5.35  -3.94  -154.386560    2      1      
iter:   6  15:17:29  -5.82  -3.93  -154.386315    3      1      
iter:   7  15:19:36  -5.34  -4.16  -154.386241    3      1      
iter:   8  15:21:43  -5.89  -4.21  -154.386177    3      1      
iter:   9  15:23:51  -6.10  -4.39  -154.386159    2      1      
iter:  10  15:25:59  -6.46  -4.50  -154.386158    2      1      
iter:  11  15:28:07  -6.50  -4.56  -154.386176    2      1      
iter:  12  15:30:15  -6.52  -4.63  -154.386204    2      1      
iter:  13  15:32:23  -7.23  -4.71  -154.386202    2      1      
iter:  14  15:34:31  -7.16  -4.84  -154.386187    2      1      
iter:  15  15:36:38  -7.38  -4.97  -154.386195    2      1      
iter:  16  15:38:45  -8.00  -5.02  -154.386192    2      1      

Converged after 16 iterations.

Dipole moment: (-5.256918, -19.549457, -0.324550) |e|*Ang

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

Kinetic:       -452.278003
Potential:     +328.819184
External:        +0.000000
XC:             -37.549911
Entropy (-ST):   -0.327341
Local:           +6.786208
--------------------------
Free energy:   -154.549863
Extrapolated:  -154.386192

Fermi level: -4.97995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72450    0.22209
  0   208     -5.29801    0.21336
  0   209     -5.27833    0.21152
  0   210     -5.25674    0.20909

  1   207     -5.31975    0.43006
  1   208     -5.09003    0.33352
  1   209     -5.02548    0.27196
  1   210     -4.71840    0.03029



Forces in eV/Ang:
  0 Cu   -0.00637    0.00745    0.05109
  1 Cu   -0.04371    0.01070   -0.14939
  2 Cu    0.01008    0.01125   -0.00636
  3 Cu    0.00254   -0.00193   -0.03799
  4 Cu   -0.04341    0.05872   -0.00257
  5 Cu    0.04340   -0.09894   -0.12542
  6 Cu   -0.00147   -0.00265    0.00616
  7 Cu    0.01110   -0.01305    0.01891
  8 Cu    0.07111   -0.05645   -0.00251
  9 Cu   -0.08299    0.09671   -0.12844
 10 Cu    0.00370   -0.00439   -0.01447
 11 Cu   -0.01606    0.01157    0.01510
 12 Cu    0.08382   -0.03154   -0.00676
 13 Cu    0.00920    0.09657    0.01554
 14 Cu   -0.00190   -0.00552   -0.00033
 15 Cu   -0.01001   -0.00343   -0.00853
 16 Cu    0.03929    0.06517    0.07310
 17 Cu    0.04545    0.00460   -0.01201
 18 Cu    0.00133   -0.00405   -0.00130
 19 Cu    0.00792   -0.00495    0.05714
 20 Cu   -0.03349    0.01793    0.04028
 21 Cu    0.12023    0.07802   -0.07984
 22 Cu    0.00589    0.00124    0.00507
 23 Cu    0.00608   -0.00129   -0.00179
 24 Cu   -0.07655    0.01037    0.00284
 25 Cu    0.06747   -0.00131    0.00590
 26 Cu   -0.00601   -0.01033    0.00233
 27 Cu    0.01011    0.00581    0.01102
 28 Cu    0.00435   -0.00361    0.11438
 29 Cu   -0.01014    0.00303    0.01427
 30 Cu   -0.00084   -0.00389   -0.00442
 31 Cu   -0.01392    0.00731   -0.00162
 32 Cu   -0.03694   -0.07021    0.07880
 33 Cu    0.00365    0.11285   -0.13893
 34 Cu   -0.01038   -0.00136   -0.01417
 35 Cu    0.01326    0.01087   -0.01735
 36 N     0.00027    0.01386    0.00480
 37 O     0.19281    0.09828    0.12494
 38 C    -0.57333   -0.01020   -0.14190
 39 N     0.02712    0.27421    0.10312
 40 H    -0.09815    0.01977    0.05455
 41 H     0.00089   -0.01101   -0.00216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580176    3.154637   17.586686    ( 0.0000,  0.0000,  0.0000)
  37 O      3.124053    0.791218   20.573940    ( 0.0000,  0.0000,  0.0000)
  38 C      2.011525    0.556583   20.268813    ( 0.0000,  0.0000,  0.0000)
  39 N      0.806401    0.397574   20.077313    ( 0.0000,  0.0000,  0.0000)
  40 H      0.462114   -0.028898   19.218618    ( 0.0000,  0.0000,  0.0000)
  41 H      2.617064    3.162840   18.608641    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:10  -3.48   +inf  -154.386370    3      1      
iter:   2  15:56:18  -4.33  -3.80  -154.386379    2      1      
iter:   3  15:58:25  -4.86  -3.86  -154.386182    3      1      
iter:   4  16:00:32  -4.96  -4.05  -154.386157    3      1      
iter:   5  16:02:40  -5.45  -4.01  -154.386155    2      1      
iter:   6  16:04:48  -5.64  -4.03  -154.386013    3      1      
iter:   7  16:06:56  -5.79  -4.21  -154.385974    2      1      
iter:   8  16:09:04  -5.71  -4.33  -154.385921    2      1      
iter:   9  16:11:12  -6.33  -4.53  -154.385923    2      1      
iter:  10  16:13:20  -6.26  -4.55  -154.385941    2      1      
iter:  11  16:15:27  -6.52  -4.80  -154.385959    2      1      
iter:  12  16:17:34  -6.99  -4.74  -154.385967    2      1      
iter:  13  16:19:42  -7.27  -4.78  -154.385969    1      1      
iter:  14  16:21:49  -7.59  -4.91  -154.385962    2      1      

Converged after 14 iterations.

Dipole moment: (-5.417970, -19.257873, -0.322079) |e|*Ang

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

Kinetic:       -452.354300
Potential:     +328.897055
External:        +0.000000
XC:             -37.544421
Entropy (-ST):   -0.327348
Local:           +6.779378
--------------------------
Free energy:   -154.549636
Extrapolated:  -154.385962

Fermi level: -4.97765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.72219    0.22209
  0   208     -5.29562    0.21335
  0   209     -5.27615    0.21153
  0   210     -5.25453    0.20910

  1   207     -5.31750    0.43007
  1   208     -5.08776    0.33354
  1   209     -5.02319    0.27196
  1   210     -4.71613    0.03030



Forces in eV/Ang:
  0 Cu   -0.00635    0.00738    0.05012
  1 Cu   -0.04370    0.01073   -0.15008
  2 Cu    0.01010    0.01126   -0.00584
  3 Cu    0.00100   -0.00236   -0.03966
  4 Cu   -0.04345    0.05879   -0.00355
  5 Cu    0.04345   -0.09896   -0.12613
  6 Cu   -0.00139   -0.00268    0.00641
  7 Cu    0.01035   -0.01282    0.01930
  8 Cu    0.07106   -0.05649   -0.00344
  9 Cu   -0.08297    0.09673   -0.12910
 10 Cu    0.00369   -0.00432   -0.01394
 11 Cu   -0.01647    0.01055    0.01411
 12 Cu    0.08384   -0.03150   -0.00770
 13 Cu    0.00917    0.09658    0.01490
 14 Cu   -0.00183   -0.00536    0.00010
 15 Cu   -0.00872   -0.00403   -0.01058
 16 Cu    0.03936    0.06523    0.07219
 17 Cu    0.04543    0.00458   -0.01262
 18 Cu    0.00153   -0.00399   -0.00071
 19 Cu    0.00720   -0.00392    0.05505
 20 Cu   -0.03345    0.01792    0.03934
 21 Cu    0.12019    0.07799   -0.08048
 22 Cu    0.00598    0.00120    0.00535
 23 Cu    0.00660   -0.00108   -0.00136
 24 Cu   -0.07660    0.01034    0.00190
 25 Cu    0.06748   -0.00129    0.00526
 26 Cu   -0.00614   -0.01027    0.00288
 27 Cu    0.01034    0.00529    0.01171
 28 Cu    0.00432   -0.00357    0.11351
 29 Cu   -0.01017    0.00301    0.01359
 30 Cu   -0.00108   -0.00401   -0.00368
 31 Cu   -0.01335    0.00808   -0.00206
 32 Cu   -0.03693   -0.07025    0.07793
 33 Cu    0.00366    0.11284   -0.13960
 34 Cu   -0.01043   -0.00155   -0.01333
 35 Cu    0.01301    0.00918   -0.01620
 36 N     0.00547    0.02120    0.00173
 37 O     0.21117    0.12611    0.13074
 38 C    -0.59544   -0.01156   -0.14736
 39 N     0.00939    0.22747    0.10194
 40 H    -0.08482   -0.00370    0.04205
 41 H     0.00091   -0.01152   -0.00265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580112    3.154529   17.586653    ( 0.0000,  0.0000,  0.0000)
  37 O      3.125573    0.796462   20.575468    ( 0.0000,  0.0000,  0.0000)
  38 C      2.014021    0.559569   20.266400    ( 0.0000,  0.0000,  0.0000)
  39 N      0.809155    0.399990   20.071556    ( 0.0000,  0.0000,  0.0000)
  40 H      0.464439   -0.039490   19.220352    ( 0.0000,  0.0000,  0.0000)
  41 H      2.616761    3.162494   18.608643    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:18  -3.49   +inf  -154.385914    3      1      
iter:   2  16:47:25  -4.34  -3.93  -154.386007    2      1      
iter:   3  16:49:33  -4.90  -3.99  -154.385942    2      1      
iter:   4  16:51:40  -4.95  -4.07  -154.385955    3      1      
iter:   5  16:53:48  -5.63  -4.15  -154.385947    2      1      
iter:   6  16:55:56  -6.03  -4.18  -154.385830    2      1      
iter:   7  16:58:04  -5.42  -4.27  -154.385732    3      1      
iter:   8  17:00:12  -6.02  -4.36  -154.385730    2      1      
iter:   9  17:02:19  -6.18  -4.68  -154.385740    2      1      
iter:  10  17:04:27  -6.94  -4.77  -154.385736    2      1      
iter:  11  17:06:34  -6.55  -4.82  -154.385761    2      1      
iter:  12  17:08:41  -6.76  -4.75  -154.385779    2      1      
iter:  13  17:10:48  -7.16  -4.75  -154.385751    2      1      
iter:  14  17:12:56  -7.35  -5.09  -154.385747    2      1      
iter:  15  17:15:03  -7.81  -5.16  -154.385743    2      1      

Converged after 15 iterations.

Dipole moment: (-5.588901, -18.952194, -0.319093) |e|*Ang

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

Kinetic:       -452.481715
Potential:     +329.010808
External:        +0.000000
XC:             -37.523905
Entropy (-ST):   -0.327384
Local:           +6.772761
--------------------------
Free energy:   -154.549435
Extrapolated:  -154.385743

Fermi level: -4.97464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.71917    0.22209
  0   208     -5.29235    0.21333
  0   209     -5.27314    0.21153
  0   210     -5.25142    0.20909

  1   207     -5.31454    0.43008
  1   208     -5.08470    0.33350
  1   209     -5.02025    0.27204
  1   210     -4.71314    0.03030



Forces in eV/Ang:
  0 Cu   -0.00633    0.00754    0.04969
  1 Cu   -0.04381    0.01061   -0.15016
  2 Cu    0.00998    0.01121   -0.00506
  3 Cu    0.00270   -0.00192   -0.03810
  4 Cu   -0.04337    0.05864   -0.00387
  5 Cu    0.04328   -0.09917   -0.12615
  6 Cu   -0.00125   -0.00265    0.00722
  7 Cu    0.01110   -0.01248    0.01814
  8 Cu    0.07113   -0.05641   -0.00392
  9 Cu   -0.08308    0.09688   -0.12912
 10 Cu    0.00408   -0.00399   -0.01333
 11 Cu   -0.01529    0.01186    0.01512
 12 Cu    0.08382   -0.03152   -0.00812
 13 Cu    0.00912    0.09643    0.01477
 14 Cu   -0.00223   -0.00614    0.00076
 15 Cu   -0.01000   -0.00419   -0.00899
 16 Cu    0.03923    0.06509    0.07188
 17 Cu    0.04531    0.00431   -0.01283
 18 Cu    0.00055   -0.00422   -0.00036
 19 Cu    0.00610   -0.00558    0.05469
 20 Cu   -0.03351    0.01796    0.03894
 21 Cu    0.12004    0.07823   -0.08075
 22 Cu    0.00540    0.00117    0.00603
 23 Cu    0.00546   -0.00132   -0.00200
 24 Cu   -0.07662    0.01041    0.00131
 25 Cu    0.06765   -0.00121    0.00521
 26 Cu   -0.00562   -0.01033    0.00358
 27 Cu    0.00993    0.00576    0.01053
 28 Cu    0.00437   -0.00368    0.11309
 29 Cu   -0.00985    0.00297    0.01327
 30 Cu   -0.00030   -0.00405   -0.00388
 31 Cu   -0.01339    0.00695   -0.00239
 32 Cu   -0.03694   -0.07020    0.07742
 33 Cu    0.00391    0.11322   -0.14004
 34 Cu   -0.01029   -0.00075   -0.01276
 35 Cu    0.01330    0.00954   -0.01611
 36 N     0.00592    0.02054    0.00414
 37 O     0.18370    0.12601    0.11493
 38 C    -0.57025   -0.01218   -0.15094
 39 N     0.04288    0.19038    0.12951
 40 H    -0.06745   -0.00563    0.02490
 41 H     0.00133   -0.01189   -0.00325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580040    3.154443   17.586643    ( 0.0000,  0.0000,  0.0000)
  37 O      3.126460    0.800471   20.576742    ( 0.0000,  0.0000,  0.0000)
  38 C      2.016156    0.561634   20.263886    ( 0.0000,  0.0000,  0.0000)
  39 N      0.811692    0.401892   20.065995    ( 0.0000,  0.0000,  0.0000)
  40 H      0.466887   -0.050264   19.221332    ( 0.0000,  0.0000,  0.0000)
  41 H      2.616454    3.162271   18.608639    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:32:38  -3.58   +inf  -154.385275    3      1      
iter:   2  17:34:46  -4.43  -3.90  -154.385323    2      1      
iter:   3  17:36:54  -5.01  -4.01  -154.385295    2      1      
iter:   4  17:39:03  -5.04  -4.10  -154.385207    3      1      
iter:   5  17:41:11  -5.57  -4.23  -154.385219    2      1      
iter:   6  17:43:18  -5.86  -4.24  -154.385131    2      1      
iter:   7  17:45:26  -5.53  -4.34  -154.385134    3      1      
iter:   8  17:47:33  -6.30  -4.41  -154.385105    2      1      
iter:   9  17:49:41  -6.55  -4.70  -154.385104    2      1      
iter:  10  17:51:49  -6.92  -4.72  -154.385099    2      1      
iter:  11  17:53:56  -6.13  -4.82  -154.385124    2      1      
iter:  12  17:56:04  -6.63  -4.86  -154.385133    2      1      
iter:  13  17:58:12  -7.40  -4.85  -154.385132    2      1      

Converged after 13 iterations.

Dipole moment: (-5.752746, -18.664108, -0.316772) |e|*Ang

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

Kinetic:       -452.483133
Potential:     +329.013023
External:        +0.000000
XC:             -37.519421
Entropy (-ST):   -0.327380
Local:           +6.768088
--------------------------
Free energy:   -154.548822
Extrapolated:  -154.385132

Fermi level: -4.97218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.71672    0.22209
  0   208     -5.28998    0.21333
  0   209     -5.27059    0.21152
  0   210     -5.24901    0.20910

  1   207     -5.31214    0.43009
  1   208     -5.08233    0.33358
  1   209     -5.01776    0.27201
  1   210     -4.71066    0.03030



Forces in eV/Ang:
  0 Cu   -0.00590    0.00766    0.04874
  1 Cu   -0.04376    0.01097   -0.14941
  2 Cu    0.00906    0.01323   -0.00560
  3 Cu   -0.00097   -0.00179   -0.04370
  4 Cu   -0.04317    0.05871   -0.00470
  5 Cu    0.04328   -0.09916   -0.12464
  6 Cu   -0.00006   -0.00347    0.00737
  7 Cu    0.00894   -0.01099    0.01622
  8 Cu    0.07142   -0.05614   -0.00481
  9 Cu   -0.08273    0.09679   -0.12794
 10 Cu    0.00501   -0.00454   -0.01446
 11 Cu   -0.01465    0.00781    0.01122
 12 Cu    0.08358   -0.03153   -0.00903
 13 Cu    0.00893    0.09630    0.01590
 14 Cu   -0.00125   -0.00493    0.00018
 15 Cu   -0.00510   -0.00500   -0.01391
 16 Cu    0.03914    0.06478    0.07082
 17 Cu    0.04488    0.00397   -0.01162
 18 Cu   -0.00011   -0.00358    0.00039
 19 Cu    0.00593   -0.00151    0.05064
 20 Cu   -0.03379    0.01796    0.03820
 21 Cu    0.11939    0.07802   -0.07922
 22 Cu    0.00672    0.00045    0.00612
 23 Cu    0.00711   -0.00141   -0.00345
 24 Cu   -0.07677    0.01049    0.00064
 25 Cu    0.06772   -0.00074    0.00629
 26 Cu   -0.00581   -0.01010    0.00378
 27 Cu    0.00871    0.00518    0.00953
 28 Cu    0.00428   -0.00393    0.11209
 29 Cu   -0.00945    0.00279    0.01466
 30 Cu   -0.00090   -0.00539   -0.00314
 31 Cu   -0.01275    0.00780   -0.00349
 32 Cu   -0.03696   -0.07017    0.07649
 33 Cu    0.00410    0.11332   -0.13898
 34 Cu   -0.01247   -0.00127   -0.01289
 35 Cu    0.01115    0.00717   -0.01707
 36 N     0.01421    0.02776    0.00423
 37 O     0.17219    0.09764    0.11535
 38 C    -0.57133   -0.02019   -0.13032
 39 N     0.02424    0.16520    0.15017
 40 H    -0.04337    0.00259    0.03177
 41 H     0.00161   -0.01186   -0.00369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580071    3.154454   17.586646    ( 0.0000,  0.0000,  0.0000)
  37 O      3.127561    0.805122   20.578180    ( 0.0000,  0.0000,  0.0000)
  38 C      2.018406    0.564236   20.261545    ( 0.0000,  0.0000,  0.0000)
  39 N      0.814145    0.403670   20.060767    ( 0.0000,  0.0000,  0.0000)
  40 H      0.469728   -0.060840   19.222900    ( 0.0000,  0.0000,  0.0000)
  41 H      2.616155    3.161949   18.608622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:36  -3.52   +inf  -154.385346    3      1      
iter:   2  18:17:43  -4.38  -3.80  -154.385165    2      1      
iter:   3  18:19:51  -4.91  -3.86  -154.384720    2      1      
iter:   4  18:21:58  -4.49  -3.97  -154.384652    2      1      
iter:   5  18:24:05  -5.19  -4.10  -154.384735    2      1      
iter:   6  18:26:12  -6.05  -4.08  -154.384575    2      1      
iter:   7  18:28:19  -4.69  -4.13  -154.384493    3      1      
iter:   8  18:30:27  -5.90  -4.30  -154.384327    2      1      
iter:   9  18:32:35  -6.02  -4.46  -154.384294    2      1      
iter:  10  18:34:43  -6.22  -4.59  -154.384282    2      1      
iter:  11  18:36:51  -6.49  -4.67  -154.384267    2      1      
iter:  12  18:38:58  -6.59  -4.82  -154.384263    2      1      
iter:  13  18:41:05  -6.58  -4.77  -154.384268    2      1      
iter:  14  18:43:14  -7.10  -5.00  -154.384270    2      1      
iter:  15  18:45:21  -7.92  -5.06  -154.384268    2      1      

Converged after 15 iterations.

Dipole moment: (-5.915420, -18.374961, -0.314393) |e|*Ang

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

Kinetic:       -452.591252
Potential:     +329.108111
External:        +0.000000
XC:             -37.500992
Entropy (-ST):   -0.327430
Local:           +6.763579
--------------------------
Free energy:   -154.547983
Extrapolated:  -154.384268

Fermi level: -4.96937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.71387    0.22209
  0   208     -5.28666    0.21329
  0   209     -5.26789    0.21153
  0   210     -5.24605    0.20908

  1   207     -5.30934    0.43009
  1   208     -5.07944    0.33351
  1   209     -5.01508    0.27215
  1   210     -4.70788    0.03031



Forces in eV/Ang:
  0 Cu   -0.00627    0.00735    0.05019
  1 Cu   -0.04393    0.01033   -0.14932
  2 Cu    0.01015    0.01088   -0.00460
  3 Cu    0.00249   -0.00150   -0.04006
  4 Cu   -0.04339    0.05850   -0.00361
  5 Cu    0.04340   -0.09958   -0.12540
  6 Cu   -0.00104   -0.00264    0.00734
  7 Cu    0.01151   -0.01202    0.01742
  8 Cu    0.07089   -0.05620   -0.00368
  9 Cu   -0.08355    0.09727   -0.12846
 10 Cu    0.00401   -0.00347   -0.01304
 11 Cu   -0.01461    0.01196    0.01395
 12 Cu    0.08368   -0.03155   -0.00778
 13 Cu    0.00882    0.09638    0.01524
 14 Cu   -0.00301   -0.00659    0.00075
 15 Cu   -0.00968   -0.00497   -0.01072
 16 Cu    0.03933    0.06495    0.07219
 17 Cu    0.04527    0.00411   -0.01237
 18 Cu    0.00020   -0.00447   -0.00011
 19 Cu    0.00502   -0.00520    0.05266
 20 Cu   -0.03350    0.01811    0.03913
 21 Cu    0.12028    0.07840   -0.08026
 22 Cu    0.00512    0.00105    0.00599
 23 Cu    0.00530   -0.00151   -0.00197
 24 Cu   -0.07655    0.01032    0.00137
 25 Cu    0.06805   -0.00145    0.00572
 26 Cu   -0.00525   -0.01038    0.00378
 27 Cu    0.00988    0.00533    0.01021
 28 Cu    0.00427   -0.00359    0.11318
 29 Cu   -0.00992    0.00312    0.01357
 30 Cu   -0.00019   -0.00374   -0.00445
 31 Cu   -0.01298    0.00648   -0.00287
 32 Cu   -0.03672   -0.07008    0.07754
 33 Cu    0.00416    0.11365   -0.13959
 34 Cu   -0.00988   -0.00044   -0.01238
 35 Cu    0.01290    0.00985   -0.01605
 36 N     0.00625    0.02330    0.00438
 37 O     0.14318    0.07806    0.10029
 38 C    -0.58141   -0.02873   -0.13141
 39 N     0.06957    0.13351    0.14022
 40 H    -0.02470    0.01335    0.02654
 41 H     0.00186   -0.01225   -0.00206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579989    3.154433   17.586645    ( 0.0000,  0.0000,  0.0000)
  37 O      3.128197    0.808985   20.579388    ( 0.0000,  0.0000,  0.0000)
  38 C      2.020274    0.566513   20.259089    ( 0.0000,  0.0000,  0.0000)
  39 N      0.816813    0.405322   20.055391    ( 0.0000,  0.0000,  0.0000)
  40 H      0.473054   -0.071401   19.224346    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615864    3.161644   18.608629    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:41  -3.57   +inf  -154.383880    2      1      
iter:   2  19:02:49  -4.42  -3.81  -154.383815    2      1      
iter:   3  19:04:57  -4.99  -3.92  -154.383628    2      1      
iter:   4  19:07:05  -4.84  -4.02  -154.383439    3      1      
iter:   5  19:09:14  -5.36  -4.08  -154.383488    2      1      
iter:   6  19:11:22  -5.74  -4.06  -154.383344    3      1      
iter:   7  19:13:30  -5.66  -4.32  -154.383335    2      1      
iter:   8  19:15:37  -5.59  -4.32  -154.383346    2      1      
iter:   9  19:17:44  -6.05  -4.53  -154.383358    2      1      
iter:  10  19:19:52  -6.67  -4.55  -154.383313    2      1      
iter:  11  19:21:59  -6.03  -4.60  -154.383283    2      1      
iter:  12  19:24:06  -6.37  -4.70  -154.383289    2      1      
iter:  13  19:26:13  -7.06  -4.84  -154.383290    2      1      
iter:  14  19:28:15  -7.21  -4.86  -154.383285    2      1      
iter:  15  19:30:18  -7.47  -5.08  -154.383289    2      1      

Converged after 15 iterations.

Dipole moment: (-6.072213, -18.095829, -0.312041) |e|*Ang

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

Kinetic:       -452.589648
Potential:     +329.113157
External:        +0.000000
XC:             -37.504054
Entropy (-ST):   -0.327440
Local:           +6.760975
--------------------------
Free energy:   -154.547009
Extrapolated:  -154.383289

Fermi level: -4.96706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.71151    0.22209
  0   208     -5.28425    0.21328
  0   209     -5.26567    0.21154
  0   210     -5.24384    0.20909

  1   207     -5.30706    0.43009
  1   208     -5.07721    0.33357
  1   209     -5.01277    0.27214
  1   210     -4.70561    0.03032



Forces in eV/Ang:
  0 Cu   -0.00616    0.00735    0.04899
  1 Cu   -0.04390    0.01049   -0.14990
  2 Cu    0.00997    0.01129   -0.00473
  3 Cu    0.00116   -0.00172   -0.04043
  4 Cu   -0.04338    0.05861   -0.00479
  5 Cu    0.04344   -0.09947   -0.12571
  6 Cu   -0.00082   -0.00284    0.00712
  7 Cu    0.01050   -0.01155    0.01919
  8 Cu    0.07098   -0.05619   -0.00479
  9 Cu   -0.08340    0.09714   -0.12872
 10 Cu    0.00402   -0.00365   -0.01338
 11 Cu   -0.01470    0.01066    0.01427
 12 Cu    0.08366   -0.03155   -0.00892
 13 Cu    0.00885    0.09640    0.01502
 14 Cu   -0.00259   -0.00597    0.00087
 15 Cu   -0.00790   -0.00503   -0.01094
 16 Cu    0.03934    0.06493    0.07100
 17 Cu    0.04523    0.00416   -0.01257
 18 Cu    0.00044   -0.00421    0.00019
 19 Cu    0.00481   -0.00413    0.05221
 20 Cu   -0.03357    0.01809    0.03805
 21 Cu    0.12018    0.07827   -0.08043
 22 Cu    0.00562    0.00087    0.00581
 23 Cu    0.00585   -0.00128   -0.00029
 24 Cu   -0.07664    0.01033    0.00032
 25 Cu    0.06799   -0.00136    0.00540
 26 Cu   -0.00551   -0.01026    0.00398
 27 Cu    0.00938    0.00512    0.01225
 28 Cu    0.00426   -0.00363    0.11211
 29 Cu   -0.00993    0.00308    0.01336
 30 Cu   -0.00063   -0.00411   -0.00402
 31 Cu   -0.01260    0.00658   -0.00156
 32 Cu   -0.03673   -0.07013    0.07653
 33 Cu    0.00409    0.11351   -0.13986
 34 Cu   -0.01040   -0.00088   -0.01223
 35 Cu    0.01246    0.00949   -0.01476
 36 N     0.01063    0.02617    0.00508
 37 O     0.12743    0.04792    0.08790
 38 C    -0.56617   -0.04412   -0.10177
 39 N     0.04343    0.13827    0.13054
 40 H    -0.01181    0.02485    0.02507
 41 H     0.00217   -0.01217   -0.00289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.579980    3.154475   17.586644    ( 0.0000,  0.0000,  0.0000)
  37 O      3.128897    0.811794   20.580365    ( 0.0000,  0.0000,  0.0000)
  38 C      2.021917    0.568138   20.256873    ( 0.0000,  0.0000,  0.0000)
  39 N      0.819071    0.407057   20.049886    ( 0.0000,  0.0000,  0.0000)
  40 H      0.476869   -0.082032   19.225444    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615577    3.161396   18.608632    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:49:49  -3.62   +inf  -154.382548    3      1      
iter:   2  19:51:56  -4.48  -3.86  -154.382522    2      1      
iter:   3  19:54:03  -5.07  -3.97  -154.382449    2      1      
iter:   4  19:56:10  -4.78  -4.04  -154.382396    2      1      
iter:   5  19:58:18  -5.31  -4.17  -154.382481    2      1      
iter:   6  20:00:25  -5.35  -4.14  -154.382188    2      1      
iter:   7  20:02:32  -5.29  -4.38  -154.382238    2      1      
iter:   8  20:04:39  -6.24  -4.39  -154.382184    2      1      
iter:   9  20:06:46  -6.64  -4.68  -154.382187    2      1      
iter:  10  20:08:53  -6.02  -4.67  -154.382175    2      1      
iter:  11  20:11:01  -6.31  -4.79  -154.382192    2      1      
iter:  12  20:13:07  -7.36  -4.81  -154.382184    2      1      
iter:  13  20:15:14  -6.66  -4.89  -154.382166    2      1      
iter:  14  20:17:21  -6.92  -4.97  -154.382165    2      1      
iter:  15  20:19:28  -7.60  -5.03  -154.382166    2      1      

Converged after 15 iterations.

Dipole moment: (-6.222392, -17.829796, -0.309644) |e|*Ang

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

Kinetic:       -452.617134
Potential:     +329.140544
External:        +0.000000
XC:             -37.500173
Entropy (-ST):   -0.327472
Local:           +6.758333
--------------------------
Free energy:   -154.545902
Extrapolated:  -154.382166

Fermi level: -4.96392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.70822    0.22209
  0   208     -5.28067    0.21324
  0   209     -5.26249    0.21154
  0   210     -5.24059    0.20908

  1   207     -5.30392    0.43009
  1   208     -5.07407    0.33357
  1   209     -5.00974    0.27226
  1   210     -4.70247    0.03032



Forces in eV/Ang:
  0 Cu   -0.00673    0.00723    0.05158
  1 Cu   -0.04375    0.01061   -0.15001
  2 Cu    0.00997    0.00968   -0.00514
  3 Cu    0.00230   -0.00371   -0.03899
  4 Cu   -0.04378    0.05899   -0.00205
  5 Cu    0.04327   -0.09901   -0.12657
  6 Cu   -0.00231   -0.00213    0.00554
  7 Cu    0.00915   -0.01220    0.01919
  8 Cu    0.07114   -0.05687   -0.00187
  9 Cu   -0.08305    0.09668   -0.12886
 10 Cu    0.00331   -0.00398   -0.01333
 11 Cu   -0.01639    0.01255    0.01523
 12 Cu    0.08436   -0.03170   -0.00619
 13 Cu    0.00950    0.09659    0.01505
 14 Cu   -0.00165   -0.00652   -0.00013
 15 Cu   -0.00948   -0.00537   -0.00950
 16 Cu    0.03946    0.06574    0.07355
 17 Cu    0.04580    0.00472   -0.01278
 18 Cu    0.00177   -0.00354   -0.00236
 19 Cu    0.00530   -0.00640    0.05240
 20 Cu   -0.03334    0.01798    0.04087
 21 Cu    0.12042    0.07831   -0.08075
 22 Cu    0.00533    0.00162    0.00444
 23 Cu    0.00437    0.00041   -0.00011
 24 Cu   -0.07676    0.01028    0.00346
 25 Cu    0.06718   -0.00140    0.00526
 26 Cu   -0.00623   -0.01022    0.00272
 27 Cu    0.00970    0.00536    0.01231
 28 Cu    0.00452   -0.00345    0.11523
 29 Cu   -0.01036    0.00297    0.01343
 30 Cu   -0.00022   -0.00355   -0.00498
 31 Cu   -0.01234    0.00666   -0.00119
 32 Cu   -0.03707   -0.07037    0.07948
 33 Cu    0.00354    0.11268   -0.13956
 34 Cu   -0.00941   -0.00117   -0.01285
 35 Cu    0.01508    0.01126   -0.01462
 36 N     0.01341    0.02627    0.00631
 37 O     0.10308    0.03560    0.07086
 38 C    -0.54879   -0.04751   -0.09228
 39 N     0.05565    0.12598    0.12056
 40 H    -0.00506    0.03473    0.02659
 41 H     0.00253   -0.01242   -0.00238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580011    3.154582   17.586676    ( 0.0000,  0.0000,  0.0000)
  37 O      3.129634    0.815557   20.581240    ( 0.0000,  0.0000,  0.0000)
  38 C      2.023641    0.570548   20.254609    ( 0.0000,  0.0000,  0.0000)
  39 N      0.821813    0.409123   20.044485    ( 0.0000,  0.0000,  0.0000)
  40 H      0.481418   -0.092299   19.227458    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615319    3.160969   18.608640    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:41:36  -3.57   +inf  -154.381649    3      1      
iter:   2  20:43:44  -4.42  -3.72  -154.381480    2      1      
iter:   3  20:45:51  -5.01  -3.87  -154.381336    2      1      
iter:   4  20:47:58  -4.98  -3.97  -154.381151    3      1      
iter:   5  20:50:05  -5.59  -4.02  -154.381157    2      1      
iter:   6  20:52:13  -6.06  -4.01  -154.381075    3      1      
iter:   7  20:54:21  -5.56  -4.20  -154.381028    2      1      
iter:   8  20:56:29  -6.10  -4.32  -154.381008    2      1      
iter:   9  20:58:37  -5.98  -4.38  -154.381008    2      1      
iter:  10  21:00:45  -6.51  -4.54  -154.380997    2      1      
iter:  11  21:02:53  -7.09  -4.61  -154.380992    2      1      
iter:  12  21:05:01  -6.16  -4.64  -154.380991    2      1      
iter:  13  21:07:08  -6.69  -4.71  -154.380997    2      1      
iter:  14  21:09:15  -7.47  -4.73  -154.380994    2      1      

Converged after 14 iterations.

Dipole moment: (-6.369488, -17.562485, -0.306736) |e|*Ang

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

Kinetic:       -452.566449
Potential:     +329.106605
External:        +0.000000
XC:             -37.513046
Entropy (-ST):   -0.327483
Local:           +6.755638
--------------------------
Free energy:   -154.544735
Extrapolated:  -154.380994

Fermi level: -4.96047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.70461    0.22209
  0   208     -5.27691    0.21322
  0   209     -5.25900    0.21153
  0   210     -5.23709    0.20907

  1   207     -5.30048    0.43009
  1   208     -5.07065    0.33360
  1   209     -5.00636    0.27233
  1   210     -4.69898    0.03030



Forces in eV/Ang:
  0 Cu   -0.00708    0.00687    0.05218
  1 Cu   -0.04360    0.01045   -0.15033
  2 Cu    0.00993    0.00894   -0.00538
  3 Cu    0.00135   -0.00458   -0.04065
  4 Cu   -0.04426    0.05925   -0.00154
  5 Cu    0.04309   -0.09879   -0.12744
  6 Cu   -0.00336   -0.00176    0.00455
  7 Cu    0.00728   -0.01232    0.01926
  8 Cu    0.07109   -0.05723   -0.00104
  9 Cu   -0.08314    0.09653   -0.12904
 10 Cu    0.00289   -0.00443   -0.01362
 11 Cu   -0.01733    0.01196    0.01383
 12 Cu    0.08479   -0.03183   -0.00545
 13 Cu    0.00982    0.09678    0.01481
 14 Cu   -0.00049   -0.00652   -0.00083
 15 Cu   -0.00842   -0.00564   -0.01164
 16 Cu    0.03969    0.06624    0.07388
 17 Cu    0.04650    0.00509   -0.01331
 18 Cu    0.00297   -0.00291   -0.00369
 19 Cu    0.00634   -0.00588    0.05103
 20 Cu   -0.03324    0.01804    0.04142
 21 Cu    0.12070    0.07842   -0.08131
 22 Cu    0.00551    0.00219    0.00362
 23 Cu    0.00391    0.00153   -0.00022
 24 Cu   -0.07680    0.01024    0.00441
 25 Cu    0.06675   -0.00155    0.00482
 26 Cu   -0.00706   -0.01008    0.00187
 27 Cu    0.00951    0.00556    0.01245
 28 Cu    0.00475   -0.00330    0.11604
 29 Cu   -0.01093    0.00305    0.01324
 30 Cu   -0.00018   -0.00348   -0.00543
 31 Cu   -0.01217    0.00711   -0.00121
 32 Cu   -0.03711   -0.07043    0.08021
 33 Cu    0.00330    0.11210   -0.13954
 34 Cu   -0.00922   -0.00174   -0.01344
 35 Cu    0.01611    0.01170   -0.01473
 36 N     0.01607    0.02686    0.00624
 37 O     0.08492    0.02611    0.05945
 38 C    -0.50803   -0.05074   -0.06655
 39 N     0.04084    0.12516    0.15067
 40 H    -0.00993    0.02272    0.00937
 41 H     0.00295   -0.01230   -0.00190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580099    3.154855   17.586751    ( 0.0000,  0.0000,  0.0000)
  37 O      3.130416    0.819966   20.581946    ( 0.0000,  0.0000,  0.0000)
  38 C      2.025353    0.573248   20.252448    ( 0.0000,  0.0000,  0.0000)
  39 N      0.824705    0.411637   20.040064    ( 0.0000,  0.0000,  0.0000)
  40 H      0.487310   -0.102860   19.230056    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615096    3.160368   18.608643    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:30:53  -3.52   +inf  -154.381350    3      1      
iter:   2  21:33:01  -4.40  -3.63  -154.380867    2      1      
iter:   3  21:35:08  -4.95  -3.74  -154.380398    3      1      
iter:   4  21:37:16  -4.73  -3.88  -154.380149    3      1      
iter:   5  21:39:24  -5.43  -3.93  -154.380177    2      1      
iter:   6  21:41:31  -6.06  -3.92  -154.380020    3      1      
iter:   7  21:43:39  -5.44  -4.07  -154.379922    3      1      
iter:   8  21:45:47  -6.03  -4.28  -154.379884    2      1      
iter:   9  21:47:55  -5.65  -4.31  -154.379893    2      1      
iter:  10  21:50:03  -6.06  -4.39  -154.379895    2      1      
iter:  11  21:52:11  -6.85  -4.49  -154.379880    2      1      
iter:  12  21:54:18  -6.07  -4.52  -154.379857    2      1      
iter:  13  21:56:25  -6.31  -4.63  -154.379870    2      1      
iter:  14  21:58:33  -7.00  -4.66  -154.379867    2      1      
iter:  15  22:00:40  -7.04  -4.80  -154.379859    2      1      
iter:  16  22:02:48  -7.51  -4.86  -154.379856    2      1      

Converged after 16 iterations.

Dipole moment: (-6.516287, -17.286383, -0.303761) |e|*Ang

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

Kinetic:       -452.488748
Potential:     +329.048116
External:        +0.000000
XC:             -37.528066
Entropy (-ST):   -0.327505
Local:           +6.752594
--------------------------
Free energy:   -154.543608
Extrapolated:  -154.379856

Fermi level: -4.95805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.70221    0.22209
  0   208     -5.27452    0.21322
  0   209     -5.25682    0.21156
  0   210     -5.23490    0.20910

  1   207     -5.29805    0.43009
  1   208     -5.06834    0.33369
  1   209     -5.00382    0.27221
  1   210     -4.69672    0.03035



Forces in eV/Ang:
  0 Cu   -0.00659    0.00731    0.04886
  1 Cu   -0.04382    0.01081   -0.15120
  2 Cu    0.01013    0.01000   -0.00382
  3 Cu    0.00252   -0.00255   -0.03704
  4 Cu   -0.04363    0.05908   -0.00468
  5 Cu    0.04341   -0.09912   -0.12766
  6 Cu   -0.00170   -0.00243    0.00613
  7 Cu    0.00986   -0.01145    0.02072
  8 Cu    0.07124   -0.05685   -0.00453
  9 Cu   -0.08300    0.09662   -0.13001
 10 Cu    0.00331   -0.00361   -0.01274
 11 Cu   -0.01570    0.01182    0.01634
 12 Cu    0.08431   -0.03166   -0.00884
 13 Cu    0.00938    0.09654    0.01381
 14 Cu   -0.00205   -0.00603    0.00149
 15 Cu   -0.00912   -0.00466   -0.00841
 16 Cu    0.03940    0.06572    0.07094
 17 Cu    0.04553    0.00467   -0.01404
 18 Cu    0.00162   -0.00394   -0.00079
 19 Cu    0.00735   -0.00415    0.05402
 20 Cu   -0.03338    0.01793    0.03826
 21 Cu    0.12030    0.07814   -0.08204
 22 Cu    0.00539    0.00128    0.00493
 23 Cu    0.00465   -0.00054    0.00149
 24 Cu   -0.07689    0.01021    0.00078
 25 Cu    0.06743   -0.00133    0.00377
 26 Cu   -0.00595   -0.01012    0.00354
 27 Cu    0.00899    0.00534    0.01377
 28 Cu    0.00446   -0.00351    0.11265
 29 Cu   -0.01020    0.00300    0.01204
 30 Cu   -0.00056   -0.00385   -0.00412
 31 Cu   -0.01390    0.00674    0.00065
 32 Cu   -0.03715   -0.07042    0.07688
 33 Cu    0.00357    0.11274   -0.14115
 34 Cu   -0.00953   -0.00119   -0.01188
 35 Cu    0.01434    0.01164   -0.01345
 36 N     0.00560    0.01702   -0.00238
 37 O     0.06613    0.03517    0.04004
 38 C    -0.42868   -0.03559   -0.04082
 39 N     0.02390    0.08630    0.11818
 40 H    -0.02289    0.02876    0.00714
 41 H     0.00327   -0.01230    0.00174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580083    3.155060   17.586724    ( 0.0000,  0.0000,  0.0000)
  37 O      3.130983    0.823646   20.582504    ( 0.0000,  0.0000,  0.0000)
  38 C      2.026674    0.575095   20.250388    ( 0.0000,  0.0000,  0.0000)
  39 N      0.827321    0.413353   20.035422    ( 0.0000,  0.0000,  0.0000)
  40 H      0.492707   -0.113515   19.231896    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614859    3.159905   18.608681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:24:13  -3.62   +inf  -154.379217    3      1      
iter:   2  22:26:21  -4.48  -3.85  -154.379206    2      1      
iter:   3  22:28:28  -5.08  -3.93  -154.379117    2      1      
iter:   4  22:30:36  -4.86  -4.01  -154.378973    2      1      
iter:   5  22:32:43  -5.58  -4.13  -154.378979    2      1      
iter:   6  22:34:50  -5.99  -4.14  -154.378854    2      1      
iter:   7  22:36:58  -5.57  -4.25  -154.378792    3      1      
iter:   8  22:39:06  -6.05  -4.25  -154.378775    3      1      
iter:   9  22:41:14  -6.05  -4.44  -154.378789    2      1      
iter:  10  22:43:22  -6.58  -4.49  -154.378780    2      1      
iter:  11  22:45:30  -7.05  -4.61  -154.378770    2      1      
iter:  12  22:47:37  -6.23  -4.67  -154.378771    2      1      
iter:  13  22:49:44  -6.96  -4.83  -154.378768    2      1      
iter:  14  22:51:51  -7.77  -4.83  -154.378766    2      1      

Converged after 14 iterations.

Dipole moment: (-6.646554, -17.048144, -0.301504) |e|*Ang

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

Kinetic:       -452.479990
Potential:     +329.048478
External:        +0.000000
XC:             -37.532052
Entropy (-ST):   -0.327518
Local:           +6.748557
--------------------------
Free energy:   -154.542525
Extrapolated:  -154.378766

Fermi level: -4.95487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.69904    0.22209
  0   208     -5.27103    0.21319
  0   209     -5.25348    0.21154
  0   210     -5.23155    0.20908

  1   207     -5.29493    0.43010
  1   208     -5.06515    0.33369
  1   209     -5.00071    0.27228
  1   210     -4.69349    0.03034



Forces in eV/Ang:
  0 Cu   -0.00662    0.00718    0.05227
  1 Cu   -0.04378    0.01070   -0.14928
  2 Cu    0.00991    0.00963   -0.00489
  3 Cu    0.00136   -0.00285   -0.03994
  4 Cu   -0.04383    0.05913   -0.00142
  5 Cu    0.04335   -0.09915   -0.12584
  6 Cu   -0.00210   -0.00231    0.00518
  7 Cu    0.00867   -0.01151    0.01855
  8 Cu    0.07123   -0.05685   -0.00120
  9 Cu   -0.08314    0.09673   -0.12799
 10 Cu    0.00317   -0.00368   -0.01347
 11 Cu   -0.01568    0.01132    0.01241
 12 Cu    0.08443   -0.03178   -0.00554
 13 Cu    0.00944    0.09661    0.01586
 14 Cu   -0.00164   -0.00622    0.00009
 15 Cu   -0.00795   -0.00544   -0.01289
 16 Cu    0.03951    0.06579    0.07399
 17 Cu    0.04577    0.00463   -0.01212
 18 Cu    0.00186   -0.00351   -0.00247
 19 Cu    0.00746   -0.00381    0.05099
 20 Cu   -0.03344    0.01804    0.04147
 21 Cu    0.12045    0.07829   -0.08000
 22 Cu    0.00549    0.00154    0.00397
 23 Cu    0.00421    0.00027   -0.00106
 24 Cu   -0.07695    0.01022    0.00405
 25 Cu    0.06724   -0.00140    0.00574
 26 Cu   -0.00627   -0.01012    0.00265
 27 Cu    0.00905    0.00543    0.01169
 28 Cu    0.00451   -0.00348    0.11577
 29 Cu   -0.01042    0.00297    0.01415
 30 Cu   -0.00040   -0.00377   -0.00544
 31 Cu   -0.01315    0.00676   -0.00194
 32 Cu   -0.03704   -0.07038    0.07996
 33 Cu    0.00354    0.11269   -0.13897
 34 Cu   -0.00946   -0.00131   -0.01260
 35 Cu    0.01464    0.01377   -0.01644
 36 N     0.00581    0.01428    0.00230
 37 O     0.04137    0.04140    0.02943
 38 C    -0.34231   -0.00648   -0.01214
 39 N     0.00195    0.05546    0.08817
 40 H    -0.02951    0.02554    0.02060
 41 H     0.00323   -0.01258   -0.00079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580092    3.155273   17.586765    ( 0.0000,  0.0000,  0.0000)
  37 O      3.131855    0.827774   20.583014    ( 0.0000,  0.0000,  0.0000)
  38 C      2.028053    0.577439   20.248572    ( 0.0000,  0.0000,  0.0000)
  39 N      0.830002    0.414990   20.030692    ( 0.0000,  0.0000,  0.0000)
  40 H      0.498293   -0.124221   19.234087    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614635    3.159368   18.608686    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:07  -3.59   +inf  -154.378075    2      1      
iter:   2  23:05:15  -4.45  -3.83  -154.378063    2      1      
iter:   3  23:07:22  -5.04  -3.89  -154.377942    3      1      
iter:   4  23:09:30  -5.04  -3.99  -154.377842    3      1      
iter:   5  23:11:38  -5.55  -4.02  -154.377850    2      1      
iter:   6  23:13:47  -5.80  -4.02  -154.377723    3      1      
iter:   7  23:15:54  -5.71  -4.31  -154.377697    2      1      
iter:   8  23:18:02  -5.69  -4.38  -154.377656    2      1      
iter:   9  23:20:09  -6.27  -4.55  -154.377658    2      1      
iter:  10  23:22:17  -6.49  -4.57  -154.377651    2      1      
iter:  11  23:24:24  -6.40  -4.73  -154.377667    2      1      
iter:  12  23:26:32  -6.65  -4.72  -154.377683    2      1      
iter:  13  23:28:39  -7.44  -4.74  -154.377679    2      1      

Converged after 13 iterations.

Dipole moment: (-6.773189, -16.817328, -0.298264) |e|*Ang

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

Kinetic:       -452.449292
Potential:     +329.027326
External:        +0.000000
XC:             -37.537020
Entropy (-ST):   -0.327514
Local:           +6.745066
--------------------------
Free energy:   -154.541436
Extrapolated:  -154.377679

Fermi level: -4.95148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.69549    0.22209
  0   208     -5.26742    0.21317
  0   209     -5.25007    0.21154
  0   210     -5.22819    0.20908

  1   207     -5.29156    0.43010
  1   208     -5.06182    0.33373
  1   209     -4.99734    0.27230
  1   210     -4.69003    0.03032



Forces in eV/Ang:
  0 Cu   -0.00697    0.00682    0.05225
  1 Cu   -0.04359    0.01054   -0.14990
  2 Cu    0.00972    0.00896   -0.00570
  3 Cu    0.00090   -0.00406   -0.04153
  4 Cu   -0.04428    0.05942   -0.00138
  5 Cu    0.04320   -0.09892   -0.12696
  6 Cu   -0.00319   -0.00219    0.00390
  7 Cu    0.00674   -0.01156    0.01749
  8 Cu    0.07116   -0.05729   -0.00098
  9 Cu   -0.08322    0.09660   -0.12850
 10 Cu    0.00274   -0.00413   -0.01435
 11 Cu   -0.01713    0.01070    0.01121
 12 Cu    0.08490   -0.03189   -0.00547
 13 Cu    0.00978    0.09688    0.01537
 14 Cu   -0.00048   -0.00584   -0.00056
 15 Cu   -0.00719   -0.00492   -0.01408
 16 Cu    0.03973    0.06634    0.07384
 17 Cu    0.04651    0.00502   -0.01294
 18 Cu    0.00323   -0.00304   -0.00384
 19 Cu    0.01000   -0.00284    0.05028
 20 Cu   -0.03327    0.01807    0.04140
 21 Cu    0.12078    0.07842   -0.08093
 22 Cu    0.00582    0.00224    0.00289
 23 Cu    0.00438    0.00098   -0.00148
 24 Cu   -0.07704    0.01016    0.00439
 25 Cu    0.06674   -0.00158    0.00513
 26 Cu   -0.00724   -0.00993    0.00165
 27 Cu    0.00865    0.00596    0.01073
 28 Cu    0.00473   -0.00329    0.11609
 29 Cu   -0.01103    0.00299    0.01362
 30 Cu   -0.00050   -0.00404   -0.00609
 31 Cu   -0.01441    0.00776   -0.00185
 32 Cu   -0.03716   -0.07052    0.08018
 33 Cu    0.00328    0.11207   -0.13929
 34 Cu   -0.00935   -0.00189   -0.01346
 35 Cu    0.01592    0.01393   -0.01710
 36 N     0.00774    0.01147   -0.00029
 37 O     0.00461    0.02608    0.01585
 38 C    -0.23621    0.00838    0.03030
 39 N    -0.01424    0.04505    0.07997
 40 H    -0.04186    0.03830    0.02393
 41 H     0.00393   -0.01231    0.00068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580120    3.155518   17.586765    ( 0.0000,  0.0000,  0.0000)
  37 O      3.133249    0.834191   20.583462    ( 0.0000,  0.0000,  0.0000)
  38 C      2.029953    0.581261   20.247628    ( 0.0000,  0.0000,  0.0000)
  39 N      0.833364    0.416717   20.027205    ( 0.0000,  0.0000,  0.0000)
  40 H      0.504282   -0.133440   19.237649    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614496    3.158507   18.608716    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:10  -3.48   +inf  -154.378125    3      1      
iter:   2  23:52:18  -4.36  -3.57  -154.377522    2      1      
iter:   3  23:54:26  -4.91  -3.74  -154.377133    3      1      
iter:   4  23:56:34  -4.68  -3.87  -154.376997    3      1      
iter:   5  23:58:42  -5.40  -3.91  -154.377021    2      1      
iter:   6  00:00:50  -6.17  -3.91  -154.376880    3      1      
iter:   7  00:02:58  -5.32  -4.00  -154.376692    3      1      
iter:   8  00:05:06  -5.82  -4.25  -154.376674    2      1      
iter:   9  00:07:13  -5.85  -4.28  -154.376656    2      1      
iter:  10  00:09:21  -6.20  -4.37  -154.376638    2      1      
iter:  11  00:11:28  -6.74  -4.47  -154.376629    2      1      
iter:  12  00:13:35  -6.05  -4.50  -154.376644    2      1      
iter:  13  00:15:42  -6.46  -4.62  -154.376660    2      1      
iter:  14  00:17:49  -7.27  -4.68  -154.376653    2      1      
iter:  15  00:19:56  -7.17  -4.81  -154.376642    2      1      
iter:  16  00:22:04  -7.62  -4.84  -154.376638    2      1      

Converged after 16 iterations.

Dipole moment: (-6.883598, -16.601067, -0.295177) |e|*Ang

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

Kinetic:       -452.414416
Potential:     +329.006773
External:        +0.000000
XC:             -37.546726
Entropy (-ST):   -0.327551
Local:           +6.741506
--------------------------
Free energy:   -154.540414
Extrapolated:  -154.376638

Fermi level: -4.94885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.69291    0.22209
  0   208     -5.26472    0.21317
  0   209     -5.24761    0.21156
  0   210     -5.22565    0.20909

  1   207     -5.28891    0.43010
  1   208     -5.05925    0.33378
  1   209     -4.99466    0.27225
  1   210     -4.68759    0.03037



Forces in eV/Ang:
  0 Cu   -0.00626    0.00746    0.04807
  1 Cu   -0.04406    0.01085   -0.15103
  2 Cu    0.00994    0.01040   -0.00285
  3 Cu    0.00284   -0.00171   -0.03671
  4 Cu   -0.04337    0.05900   -0.00538
  5 Cu    0.04347   -0.09942   -0.12700
  6 Cu   -0.00076   -0.00263    0.00675
  7 Cu    0.01072   -0.01051    0.01974
  8 Cu    0.07139   -0.05652   -0.00539
  9 Cu   -0.08306    0.09673   -0.12962
 10 Cu    0.00358   -0.00313   -0.01224
 11 Cu   -0.01427    0.01192    0.01573
 12 Cu    0.08403   -0.03172   -0.00969
 13 Cu    0.00920    0.09625    0.01393
 14 Cu   -0.00286   -0.00610    0.00235
 15 Cu   -0.00878   -0.00526   -0.00906
 16 Cu    0.03923    0.06530    0.07014
 17 Cu    0.04505    0.00446   -0.01386
 18 Cu    0.00064   -0.00395    0.00003
 19 Cu    0.00825   -0.00262    0.05347
 20 Cu   -0.03362    0.01798    0.03766
 21 Cu    0.12012    0.07815   -0.08169
 22 Cu    0.00538    0.00063    0.00540
 23 Cu    0.00427   -0.00107    0.00106
 24 Cu   -0.07694    0.01023   -0.00015
 25 Cu    0.06787   -0.00125    0.00377
 26 Cu   -0.00520   -0.01022    0.00419
 27 Cu    0.00841    0.00501    0.01283
 28 Cu    0.00439   -0.00366    0.11174
 29 Cu   -0.00979    0.00308    0.01204
 30 Cu   -0.00054   -0.00378   -0.00427
 31 Cu   -0.01517    0.00667    0.00048
 32 Cu   -0.03706   -0.07031    0.07605
 33 Cu    0.00380    0.11321   -0.14142
 34 Cu   -0.00977   -0.00098   -0.01088
 35 Cu    0.01375    0.01566   -0.01495
 36 N    -0.00189    0.00348   -0.00018
 37 O    -0.02303    0.00324    0.00588
 38 C    -0.14283    0.02887    0.04419
 39 N     0.01373    0.01289    0.09036
 40 H    -0.05969    0.04201    0.00780
 41 H     0.00387   -0.01234    0.00010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580073    3.155698   17.586751    ( 0.0000,  0.0000,  0.0000)
  37 O      3.134522    0.840552   20.583878    ( 0.0000,  0.0000,  0.0000)
  38 C      2.031945    0.585096   20.247002    ( 0.0000,  0.0000,  0.0000)
  39 N      0.837191    0.417986   20.024477    ( 0.0000,  0.0000,  0.0000)
  40 H      0.509844   -0.142238   19.240898    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614378    3.157629   18.608742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:06  -3.53   +inf  -154.375834    2      1      
iter:   2  00:39:13  -4.40  -3.88  -154.375881    2      1      
iter:   3  00:41:21  -4.99  -3.95  -154.375791    2      1      
iter:   4  00:43:28  -4.98  -4.05  -154.375610    2      1      
iter:   5  00:45:35  -5.66  -4.19  -154.375612    2      1      
iter:   6  00:47:43  -6.07  -4.19  -154.375623    2      1      
iter:   7  00:49:51  -5.21  -4.18  -154.375511    3      1      
iter:   8  00:51:59  -5.99  -4.23  -154.375502    2      1      
iter:   9  00:54:08  -6.27  -4.31  -154.375481    2      1      
iter:  10  00:56:15  -6.35  -4.47  -154.375463    2      1      
iter:  11  00:58:22  -6.60  -4.57  -154.375455    2      1      
iter:  12  01:00:30  -6.55  -4.67  -154.375460    2      1      
iter:  13  01:02:38  -6.43  -4.76  -154.375470    2      1      
iter:  14  01:04:45  -6.82  -4.91  -154.375475    2      1      
iter:  15  01:06:52  -7.67  -4.88  -154.375468    2      1      

Converged after 15 iterations.

Dipole moment: (-6.981190, -16.411959, -0.292677) |e|*Ang

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

Kinetic:       -452.316910
Potential:     +328.932850
External:        +0.000000
XC:             -37.566410
Entropy (-ST):   -0.327560
Local:           +6.738782
--------------------------
Free energy:   -154.539248
Extrapolated:  -154.375468

Fermi level: -4.94553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.68948    0.22209
  0   208     -5.26114    0.21314
  0   209     -5.24423    0.21155
  0   210     -5.22228    0.20909

  1   207     -5.28562    0.43010
  1   208     -5.05590    0.33375
  1   209     -4.99140    0.27231
  1   210     -4.68419    0.03035



Forces in eV/Ang:
  0 Cu   -0.00689    0.00713    0.05175
  1 Cu   -0.04376    0.01064   -0.14955
  2 Cu    0.00961    0.00894   -0.00514
  3 Cu    0.00180   -0.00320   -0.03978
  4 Cu   -0.04389    0.05948   -0.00186
  5 Cu    0.04328   -0.09897   -0.12673
  6 Cu   -0.00260   -0.00232    0.00421
  7 Cu    0.00784   -0.01111    0.01731
  8 Cu    0.07145   -0.05724   -0.00160
  9 Cu   -0.08310    0.09657   -0.12825
 10 Cu    0.00275   -0.00371   -0.01396
 11 Cu   -0.01587    0.01123    0.01220
 12 Cu    0.08488   -0.03193   -0.00604
 13 Cu    0.00972    0.09664    0.01558
 14 Cu   -0.00113   -0.00600    0.00025
 15 Cu   -0.00775   -0.00499   -0.01278
 16 Cu    0.03945    0.06634    0.07331
 17 Cu    0.04602    0.00493   -0.01277
 18 Cu    0.00255   -0.00315   -0.00300
 19 Cu    0.01058   -0.00234    0.05073
 20 Cu   -0.03331    0.01796    0.04091
 21 Cu    0.12056    0.07838   -0.08085
 22 Cu    0.00574    0.00193    0.00312
 23 Cu    0.00411    0.00041   -0.00103
 24 Cu   -0.07717    0.01004    0.00364
 25 Cu    0.06699   -0.00155    0.00524
 26 Cu   -0.00656   -0.01018    0.00215
 27 Cu    0.00830    0.00583    0.01064
 28 Cu    0.00466   -0.00341    0.11546
 29 Cu   -0.01057    0.00298    0.01361
 30 Cu   -0.00043   -0.00382   -0.00608
 31 Cu   -0.01531    0.00731   -0.00181
 32 Cu   -0.03748   -0.07060    0.07959
 33 Cu    0.00336    0.11240   -0.13936
 34 Cu   -0.00928   -0.00152   -0.01253
 35 Cu    0.01540    0.01666   -0.01720
 36 N     0.00123    0.00075    0.00372
 37 O    -0.02725   -0.03269    0.00852
 38 C    -0.05706    0.02853    0.06459
 39 N    -0.03678   -0.01628    0.06669
 40 H    -0.06084    0.05504    0.01876
 41 H     0.00416   -0.01228   -0.00216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580408    3.155956   17.586875    ( 0.0000,  0.0000,  0.0000)
  37 O      3.137200    0.839794   20.583996    ( 0.0000,  0.0000,  0.0000)
  38 C      2.033395    0.585110   20.247139    ( 0.0000,  0.0000,  0.0000)
  39 N      0.838409    0.417627   20.021850    ( 0.0000,  0.0000,  0.0000)
  40 H      0.516012   -0.150647   19.241767    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614321    3.157171   18.608695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:24:21  -3.86   +inf  -154.374683    3      1      
iter:   2  01:26:29  -4.73  -3.85  -154.374536    2      1      
iter:   3  01:28:36  -5.32  -3.97  -154.374403    2      1      
iter:   4  01:30:44  -4.83  -4.05  -154.374318    3      1      
iter:   5  01:32:51  -5.34  -4.14  -154.374414    3      1      
iter:   6  01:35:00  -5.61  -4.10  -154.374120    2      1      
iter:   7  01:37:08  -5.85  -4.39  -154.374097    3      1      
iter:   8  01:39:16  -5.79  -4.41  -154.374094    2      1      
iter:   9  01:41:24  -6.16  -4.47  -154.374106    2      1      
iter:  10  01:43:32  -6.53  -4.51  -154.374082    2      1      
iter:  11  01:45:39  -6.26  -4.75  -154.374101    2      1      
iter:  12  01:47:47  -6.84  -4.76  -154.374104    2      1      
iter:  13  01:49:55  -7.29  -4.80  -154.374109    2      1      
iter:  14  01:52:03  -7.43  -4.80  -154.374101    2      1      

Converged after 14 iterations.

Dipole moment: (-7.025819, -16.326330, -0.289987) |e|*Ang

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

Kinetic:       -452.570057
Potential:     +329.146428
External:        +0.000000
XC:             -37.516760
Entropy (-ST):   -0.327575
Local:           +6.730075
--------------------------
Free energy:   -154.537889
Extrapolated:  -154.374101

Fermi level: -4.94309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.68705    0.22209
  0   208     -5.25862    0.21314
  0   209     -5.24187    0.21156
  0   210     -5.21992    0.20910

  1   207     -5.28315    0.43010
  1   208     -5.05352    0.33380
  1   209     -4.98891    0.27226
  1   210     -4.68189    0.03038



Forces in eV/Ang:
  0 Cu   -0.00723    0.00713    0.05071
  1 Cu   -0.04370    0.01064   -0.15015
  2 Cu    0.00933    0.00811   -0.00365
  3 Cu    0.00158   -0.00357   -0.03605
  4 Cu   -0.04391    0.05975   -0.00295
  5 Cu    0.04321   -0.09879   -0.12798
  6 Cu   -0.00318   -0.00206    0.00519
  7 Cu    0.00729   -0.01148    0.01975
  8 Cu    0.07157   -0.05773   -0.00250
  9 Cu   -0.08300    0.09643   -0.12913
 10 Cu    0.00248   -0.00374   -0.01250
 11 Cu   -0.01650    0.01133    0.01428
 12 Cu    0.08537   -0.03201   -0.00708
 13 Cu    0.00993    0.09668    0.01486
 14 Cu   -0.00090   -0.00622    0.00189
 15 Cu   -0.00786   -0.00469   -0.00982
 16 Cu    0.03944    0.06703    0.07229
 17 Cu    0.04619    0.00513   -0.01357
 18 Cu    0.00296   -0.00305   -0.00166
 19 Cu    0.01326   -0.00090    0.05509
 20 Cu   -0.03302    0.01777    0.03982
 21 Cu    0.12063    0.07842   -0.08192
 22 Cu    0.00556    0.00229    0.00423
 23 Cu    0.00428    0.00058    0.00107
 24 Cu   -0.07731    0.00984    0.00257
 25 Cu    0.06669   -0.00161    0.00440
 26 Cu   -0.00651   -0.01040    0.00364
 27 Cu    0.00868    0.00603    0.01306
 28 Cu    0.00471   -0.00326    0.11463
 29 Cu   -0.01068    0.00294    0.01274
 30 Cu   -0.00019   -0.00360   -0.00470
 31 Cu   -0.01471    0.00670   -0.00020
 32 Cu   -0.03782   -0.07080    0.07862
 33 Cu    0.00320    0.11217   -0.13993
 34 Cu   -0.00889   -0.00114   -0.01083
 35 Cu    0.01564    0.01807   -0.01628
 36 N    -0.01059   -0.00815   -0.01330
 37 O    -0.13525   -0.02878   -0.02174
 38 C    -0.02302    0.03838    0.06827
 39 N     0.04257   -0.01106    0.08581
 40 H    -0.06402    0.06228    0.02146
 41 H     0.00455   -0.01235    0.00684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580413    3.156096   17.586804    ( 0.0000,  0.0000,  0.0000)
  37 O      3.138265    0.846145   20.584575    ( 0.0000,  0.0000,  0.0000)
  38 C      2.035486    0.588417   20.247207    ( 0.0000,  0.0000,  0.0000)
  39 N      0.842393    0.417445   20.020190    ( 0.0000,  0.0000,  0.0000)
  40 H      0.520892   -0.158166   19.244875    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614250    3.156273   18.608735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:21:52  -3.56   +inf  -154.373693    3      1      
iter:   2  02:24:00  -4.42  -3.81  -154.373594    2      1      
iter:   3  02:26:07  -4.99  -3.90  -154.373398    2      1      
iter:   4  02:28:14  -4.66  -3.98  -154.373203    3      1      
iter:   5  02:30:22  -5.46  -4.12  -154.373217    2      1      
iter:   6  02:32:30  -5.54  -4.12  -154.373339    2      1      
iter:   7  02:34:38  -5.22  -4.07  -154.373676    2      1      
iter:   8  02:36:46  -4.85  -3.96  -154.374846    3      1      
iter:   9  02:38:54  -5.02  -3.73  -154.373379    2      1      
iter:  10  02:41:02  -4.37  -3.84  -154.373306    3      1      
iter:  11  02:43:10  -5.15  -4.15  -154.372989    2      1      
iter:  12  02:45:18  -4.93  -4.11  -154.373213    2      1      
iter:  13  02:47:25  -5.41  -4.23  -154.372931    2      1      
iter:  14  02:49:33  -5.96  -4.47  -154.372933    2      1      
iter:  15  02:51:40  -6.43  -4.55  -154.372949    2      1      
iter:  16  02:53:42  -6.67  -4.56  -154.372951    2      1      
iter:  17  02:55:45  -6.64  -4.64  -154.372948    2      1      
iter:  18  02:57:47  -6.73  -4.87  -154.372940    2      1      
iter:  19  02:59:49  -7.21  -4.97  -154.372937    2      1      
iter:  20  03:01:52  -7.88  -5.03  -154.372936    2      1      

Converged after 20 iterations.

Dipole moment: (-7.084633, -16.202322, -0.288140) |e|*Ang

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

Kinetic:       -452.414952
Potential:     +329.020153
External:        +0.000000
XC:             -37.547658
Entropy (-ST):   -0.327606
Local:           +6.733324
--------------------------
Free energy:   -154.536739
Extrapolated:  -154.372936

Fermi level: -4.94129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.68531    0.22209
  0   208     -5.25670    0.21313
  0   209     -5.23999    0.21155
  0   210     -5.21798    0.20908

  1   207     -5.28137    0.43010
  1   208     -5.05171    0.33380
  1   209     -4.98718    0.27234
  1   210     -4.68006    0.03038



Forces in eV/Ang:
  0 Cu   -0.00557    0.00747    0.04885
  1 Cu   -0.04404    0.01094   -0.14995
  2 Cu    0.00966    0.01077   -0.00341
  3 Cu    0.00194   -0.00193   -0.03917
  4 Cu   -0.04314    0.05863   -0.00477
  5 Cu    0.04366   -0.09990   -0.12527
  6 Cu   -0.00002   -0.00280    0.00641
  7 Cu    0.01008   -0.00971    0.01660
  8 Cu    0.07121   -0.05581   -0.00487
  9 Cu   -0.08321    0.09719   -0.12814
 10 Cu    0.00378   -0.00308   -0.01284
 11 Cu   -0.01375    0.01105    0.01279
 12 Cu    0.08338   -0.03147   -0.00920
 13 Cu    0.00881    0.09634    0.01534
 14 Cu   -0.00304   -0.00578    0.00154
 15 Cu   -0.00779   -0.00586   -0.01231
 16 Cu    0.03943    0.06439    0.07064
 17 Cu    0.04476    0.00384   -0.01230
 18 Cu    0.00007   -0.00371   -0.00031
 19 Cu    0.01107    0.00088    0.05116
 20 Cu   -0.03401    0.01821    0.03798
 21 Cu    0.11995    0.07824   -0.08003
 22 Cu    0.00554    0.00015    0.00477
 23 Cu    0.00480   -0.00145   -0.00162
 24 Cu   -0.07700    0.01045    0.00006
 25 Cu    0.06813   -0.00106    0.00538
 26 Cu   -0.00509   -0.01021    0.00414
 27 Cu    0.00823    0.00455    0.01006
 28 Cu    0.00405   -0.00398    0.11200
 29 Cu   -0.00960    0.00269    0.01368
 30 Cu   -0.00075   -0.00392   -0.00476
 31 Cu   -0.01473    0.00653   -0.00234
 32 Cu   -0.03656   -0.07023    0.07625
 33 Cu    0.00405    0.11368   -0.14001
 34 Cu   -0.01011   -0.00111   -0.01054
 35 Cu    0.01311    0.01888   -0.01773
 36 N    -0.01517   -0.01055   -0.00097
 37 O    -0.11861   -0.04848   -0.02393
 38 C     0.02165    0.01722    0.06994
 39 N    -0.01789   -0.04786    0.05699
 40 H    -0.05901    0.07635    0.03211
 41 H     0.00443   -0.01197    0.00104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580470    3.156197   17.586791    ( 0.0000,  0.0000,  0.0000)
  37 O      3.139768    0.847239   20.584543    ( 0.0000,  0.0000,  0.0000)
  38 C      2.037022    0.588815   20.247587    ( 0.0000,  0.0000,  0.0000)
  39 N      0.845108    0.416187   20.018247    ( 0.0000,  0.0000,  0.0000)
  40 H      0.526932   -0.166234   19.246365    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614212    3.155649   18.608760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:07:09  -3.93   +inf  -154.371917    2      1      
iter:   2  03:09:17  -4.78  -4.01  -154.371934    1      1      
iter:   3  03:11:25  -5.36  -4.09  -154.371914    2      1      
iter:   4  03:13:33  -5.32  -4.15  -154.371756    3      1      
iter:   5  03:15:41  -5.79  -4.40  -154.371751    2      1      
iter:   6  03:17:49  -6.15  -4.38  -154.371743    2      1      
iter:   7  03:19:57  -5.79  -4.45  -154.371731    3      1      
iter:   8  03:22:05  -6.77  -4.62  -154.371719    2      1      
iter:   9  03:24:12  -6.88  -4.75  -154.371714    2      1      
iter:  10  03:26:19  -6.59  -4.79  -154.371715    2      1      
iter:  11  03:28:27  -7.09  -4.82  -154.371714    2      1      
iter:  12  03:30:33  -7.38  -4.91  -154.371706    2      1      
iter:  13  03:32:40  -7.92  -5.05  -154.371705    2      1      

Converged after 13 iterations.

Dipole moment: (-7.110785, -16.143688, -0.286029) |e|*Ang

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

Kinetic:       -452.344009
Potential:     +328.965454
External:        +0.000000
XC:             -37.559464
Entropy (-ST):   -0.327621
Local:           +6.730124
--------------------------
Free energy:   -154.535516
Extrapolated:  -154.371705

Fermi level: -4.93845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.68247    0.22209
  0   208     -5.25374    0.21312
  0   209     -5.23712    0.21155
  0   210     -5.21514    0.20908

  1   207     -5.27852    0.43010
  1   208     -5.04886    0.33379
  1   209     -4.98436    0.27236
  1   210     -4.67724    0.03038



Forces in eV/Ang:
  0 Cu   -0.00603    0.00770    0.05038
  1 Cu   -0.04406    0.01112   -0.14961
  2 Cu    0.00956    0.01017   -0.00398
  3 Cu    0.00157   -0.00201   -0.03860
  4 Cu   -0.04303    0.05921   -0.00299
  5 Cu    0.04370   -0.09947   -0.12562
  6 Cu   -0.00067   -0.00293    0.00547
  7 Cu    0.00972   -0.01007    0.01732
  8 Cu    0.07166   -0.05648   -0.00313
  9 Cu   -0.08293    0.09675   -0.12808
 10 Cu    0.00301   -0.00302   -0.01304
 11 Cu   -0.01416    0.01122    0.01208
 12 Cu    0.08408   -0.03174   -0.00766
 13 Cu    0.00919    0.09633    0.01552
 14 Cu   -0.00281   -0.00558    0.00125
 15 Cu   -0.00760   -0.00579   -0.01301
 16 Cu    0.03917    0.06537    0.07227
 17 Cu    0.04477    0.00428   -0.01233
 18 Cu    0.00089   -0.00364   -0.00082
 19 Cu    0.01207    0.00108    0.05183
 20 Cu   -0.03371    0.01787    0.03995
 21 Cu    0.12005    0.07799   -0.08018
 22 Cu    0.00592    0.00053    0.00411
 23 Cu    0.00472   -0.00092   -0.00073
 24 Cu   -0.07725    0.01011    0.00201
 25 Cu    0.06780   -0.00111    0.00539
 26 Cu   -0.00516   -0.01025    0.00376
 27 Cu    0.00846    0.00465    0.01072
 28 Cu    0.00414   -0.00376    0.11380
 29 Cu   -0.00970    0.00281    0.01360
 30 Cu   -0.00091   -0.00370   -0.00554
 31 Cu   -0.01434    0.00624   -0.00311
 32 Cu   -0.03727   -0.07054    0.07823
 33 Cu    0.00374    0.11329   -0.13977
 34 Cu   -0.00974   -0.00131   -0.01080
 35 Cu    0.01347    0.01986   -0.01781
 36 N    -0.01806   -0.01295    0.00005
 37 O    -0.12646   -0.05163   -0.02557
 38 C     0.06410    0.01731    0.07245
 39 N    -0.04474   -0.05573    0.03352
 40 H    -0.05966    0.08645    0.03518
 41 H     0.00406   -0.01186   -0.00041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580498    3.156248   17.586788    ( 0.0000,  0.0000,  0.0000)
  37 O      3.141488    0.850008   20.584687    ( 0.0000,  0.0000,  0.0000)
  38 C      2.038890    0.590103   20.248247    ( 0.0000,  0.0000,  0.0000)
  39 N      0.848211    0.414746   20.016735    ( 0.0000,  0.0000,  0.0000)
  40 H      0.532349   -0.173288   19.248405    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614191    3.154891   18.608774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:20  -3.85   +inf  -154.370901    3      1      
iter:   2  03:52:27  -4.69  -4.03  -154.370907    2      1      
iter:   3  03:54:35  -5.22  -4.06  -154.370805    2      1      
iter:   4  03:56:44  -5.18  -4.17  -154.370709    3      1      
iter:   5  03:58:52  -5.75  -4.26  -154.370693    2      1      
iter:   6  04:01:00  -5.85  -4.28  -154.370635    3      1      
iter:   7  04:03:08  -5.79  -4.43  -154.370628    2      1      
iter:   8  04:05:15  -6.08  -4.42  -154.370607    3      1      
iter:   9  04:07:23  -6.56  -4.69  -154.370607    2      1      
iter:  10  04:09:30  -6.30  -4.70  -154.370607    2      1      
iter:  11  04:11:37  -6.62  -4.92  -154.370617    2      1      
iter:  12  04:13:44  -7.28  -4.88  -154.370605    2      1      
iter:  13  04:15:51  -7.28  -5.10  -154.370602    2      1      
iter:  14  04:17:59  -7.99  -5.10  -154.370601    2      1      

Converged after 14 iterations.

Dipole moment: (-7.131706, -16.092836, -0.283887) |e|*Ang

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

Kinetic:       -452.295205
Potential:     +328.930868
External:        +0.000000
XC:             -37.570637
Entropy (-ST):   -0.327629
Local:           +6.728188
--------------------------
Free energy:   -154.534415
Extrapolated:  -154.370601

Fermi level: -4.93630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.68028    0.22209
  0   208     -5.25148    0.21311
  0   209     -5.23495    0.21155
  0   210     -5.21297    0.20908

  1   207     -5.27637    0.43010
  1   208     -5.04671    0.33380
  1   209     -4.98221    0.27236
  1   210     -4.67510    0.03039



Forces in eV/Ang:
  0 Cu   -0.00599    0.00759    0.04988
  1 Cu   -0.04404    0.01096   -0.14959
  2 Cu    0.00918    0.01015   -0.00381
  3 Cu    0.00142   -0.00236   -0.03852
  4 Cu   -0.04319    0.05917   -0.00341
  5 Cu    0.04354   -0.09949   -0.12557
  6 Cu   -0.00086   -0.00294    0.00549
  7 Cu    0.00886   -0.00994    0.01658
  8 Cu    0.07159   -0.05644   -0.00360
  9 Cu   -0.08307    0.09682   -0.12796
 10 Cu    0.00314   -0.00322   -0.01329
 11 Cu   -0.01440    0.01077    0.01259
 12 Cu    0.08403   -0.03173   -0.00810
 13 Cu    0.00919    0.09632    0.01571
 14 Cu   -0.00226   -0.00562    0.00129
 15 Cu   -0.00720   -0.00565   -0.01226
 16 Cu    0.03927    0.06527    0.07175
 17 Cu    0.04498    0.00424   -0.01220
 18 Cu    0.00093   -0.00330   -0.00086
 19 Cu    0.01263    0.00137    0.05122
 20 Cu   -0.03379    0.01794    0.03953
 21 Cu    0.12003    0.07817   -0.08008
 22 Cu    0.00601    0.00069    0.00416
 23 Cu    0.00473   -0.00077   -0.00096
 24 Cu   -0.07725    0.01022    0.00160
 25 Cu    0.06777   -0.00114    0.00554
 26 Cu   -0.00526   -0.01024    0.00393
 27 Cu    0.00814    0.00497    0.01020
 28 Cu    0.00420   -0.00378    0.11340
 29 Cu   -0.00978    0.00286    0.01381
 30 Cu   -0.00072   -0.00391   -0.00530
 31 Cu   -0.01422    0.00625   -0.00317
 32 Cu   -0.03712   -0.07052    0.07776
 33 Cu    0.00385    0.11329   -0.13970
 34 Cu   -0.00999   -0.00129   -0.01061
 35 Cu    0.01374    0.01993   -0.01766
 36 N    -0.01727   -0.01531    0.00074
 37 O    -0.13584   -0.05970   -0.02848
 38 C     0.09117   -0.00072    0.06397
 39 N    -0.00898   -0.08622    0.02907
 40 H    -0.06373    0.08582    0.03209
 41 H     0.00412   -0.01163   -0.00123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580530    3.156295   17.586789    ( 0.0000,  0.0000,  0.0000)
  37 O      3.143157    0.853209   20.584870    ( 0.0000,  0.0000,  0.0000)
  38 C      2.040808    0.591554   20.248918    ( 0.0000,  0.0000,  0.0000)
  39 N      0.851483    0.413247   20.015345    ( 0.0000,  0.0000,  0.0000)
  40 H      0.537593   -0.180163   19.250589    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614173    3.154102   18.608784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:33:14  -3.83   +inf  -154.369932    3      1      
iter:   2  04:35:21  -4.66  -3.96  -154.369928    2      1      
iter:   3  04:37:29  -5.20  -4.06  -154.369847    2      1      
iter:   4  04:39:37  -5.16  -4.15  -154.369729    3      1      
iter:   5  04:41:44  -5.77  -4.27  -154.369732    2      1      
iter:   6  04:43:52  -6.40  -4.25  -154.369725    2      1      
iter:   7  04:46:00  -5.69  -4.27  -154.369649    2      1      
iter:   8  04:48:07  -5.72  -4.54  -154.369671    2      1      
iter:   9  04:50:15  -6.40  -4.50  -154.369638    2      1      
iter:  10  04:52:23  -6.43  -4.68  -154.369638    2      1      
iter:  11  04:54:30  -6.31  -4.72  -154.369642    2      1      
iter:  12  04:56:38  -6.63  -4.86  -154.369653    2      1      
iter:  13  04:58:45  -7.39  -4.88  -154.369648    2      1      
iter:  14  05:00:53  -7.30  -4.93  -154.369633    2      1      
iter:  15  05:03:00  -7.24  -4.97  -154.369627    2      1      
iter:  16  05:05:07  -7.90  -5.19  -154.369628    2      1      

Converged after 16 iterations.

Dipole moment: (-7.149027, -16.048381, -0.281828) |e|*Ang

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

Kinetic:       -452.280921
Potential:     +328.928713
External:        +0.000000
XC:             -37.580134
Entropy (-ST):   -0.327645
Local:           +6.726537
--------------------------
Free energy:   -154.533450
Extrapolated:  -154.369628

Fermi level: -4.93410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.67805    0.22209
  0   208     -5.24912    0.21309
  0   209     -5.23275    0.21155
  0   210     -5.21071    0.20907

  1   207     -5.27418    0.43010
  1   208     -5.04448    0.33377
  1   209     -4.98005    0.27240
  1   210     -4.67290    0.03039



Forces in eV/Ang:
  0 Cu   -0.00635    0.00696    0.04994
  1 Cu   -0.04397    0.01059   -0.15014
  2 Cu    0.00927    0.00930   -0.00379
  3 Cu    0.00262   -0.00315   -0.03679
  4 Cu   -0.04396    0.05905   -0.00358
  5 Cu    0.04347   -0.09963   -0.12621
  6 Cu   -0.00161   -0.00249    0.00553
  7 Cu    0.00818   -0.00983    0.01788
  8 Cu    0.07106   -0.05666   -0.00353
  9 Cu   -0.08346    0.09704   -0.12851
 10 Cu    0.00321   -0.00320   -0.01259
 11 Cu   -0.01442    0.01182    0.01363
 12 Cu    0.08426   -0.03178   -0.00805
 13 Cu    0.00933    0.09653    0.01513
 14 Cu   -0.00182   -0.00623    0.00141
 15 Cu   -0.00788   -0.00605   -0.01123
 16 Cu    0.03974    0.06545    0.07169
 17 Cu    0.04568    0.00443   -0.01291
 18 Cu    0.00139   -0.00306   -0.00168
 19 Cu    0.01310   -0.00036    0.05205
 20 Cu   -0.03365    0.01827    0.03933
 21 Cu    0.12055    0.07858   -0.08098
 22 Cu    0.00543    0.00120    0.00425
 23 Cu    0.00325    0.00032    0.00025
 24 Cu   -0.07710    0.01028    0.00163
 25 Cu    0.06756   -0.00157    0.00479
 26 Cu   -0.00579   -0.01014    0.00366
 27 Cu    0.00744    0.00537    0.01134
 28 Cu    0.00448   -0.00349    0.11348
 29 Cu   -0.01040    0.00293    0.01310
 30 Cu   -0.00039   -0.00380   -0.00551
 31 Cu   -0.01402    0.00599   -0.00288
 32 Cu   -0.03669   -0.07037    0.07782
 33 Cu    0.00375    0.11308   -0.14054
 34 Cu   -0.00948   -0.00132   -0.01084
 35 Cu    0.01531    0.02092   -0.01639
 36 N    -0.01678   -0.01594    0.00267
 37 O    -0.14115   -0.07367   -0.02683
 38 C     0.12930   -0.01062    0.06327
 39 N     0.01357   -0.08282    0.01990
 40 H    -0.07229    0.08585    0.02565
 41 H     0.00414   -0.01101   -0.00209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580715    3.156328   17.586873    ( 0.0000,  0.0000,  0.0000)
  37 O      3.145863    0.858522   20.585434    ( 0.0000,  0.0000,  0.0000)
  38 C      2.043955    0.594932   20.250586    ( 0.0000,  0.0000,  0.0000)
  39 N      0.856558    0.413157   20.015664    ( 0.0000,  0.0000,  0.0000)
  40 H      0.541394   -0.184028   19.253679    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614260    3.152995   18.608785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:24:20  -3.58   +inf  -154.369502    3      1      
iter:   2  05:26:27  -4.42  -3.86  -154.369488    2      1      
iter:   3  05:28:35  -4.97  -3.99  -154.369370    2      1      
iter:   4  05:30:43  -5.07  -4.09  -154.369160    3      1      
iter:   5  05:32:51  -5.55  -4.23  -154.369152    2      1      
iter:   6  05:34:59  -6.26  -4.23  -154.369143    2      1      
iter:   7  05:37:07  -5.64  -4.37  -154.369122    2      1      
iter:   8  05:39:15  -6.23  -4.37  -154.369091    3      1      
iter:   9  05:41:23  -6.40  -4.65  -154.369089    2      1      
iter:  10  05:43:31  -6.86  -4.77  -154.369086    2      1      
iter:  11  05:45:39  -6.88  -4.76  -154.369089    2      1      
iter:  12  05:47:47  -6.77  -4.80  -154.369096    2      1      
iter:  13  05:49:54  -7.63  -4.92  -154.369092    2      1      

Converged after 13 iterations.

Dipole moment: (-7.172825, -15.980415, -0.280622) |e|*Ang

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

Kinetic:       -452.114531
Potential:     +328.794025
External:        +0.000000
XC:             -37.611851
Entropy (-ST):   -0.327643
Local:           +6.727087
--------------------------
Free energy:   -154.532913
Extrapolated:  -154.369092

Fermi level: -4.93257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.67647    0.22209
  0   208     -5.24756    0.21309
  0   209     -5.23116    0.21154
  0   210     -5.20918    0.20907

  1   207     -5.27263    0.43010
  1   208     -5.04293    0.33375
  1   209     -4.97852    0.27240
  1   210     -4.67135    0.03038



Forces in eV/Ang:
  0 Cu   -0.00593    0.00720    0.04999
  1 Cu   -0.04386    0.01055   -0.14909
  2 Cu    0.00879    0.00991   -0.00409
  3 Cu    0.00023   -0.00228   -0.03962
  4 Cu   -0.04358    0.05912   -0.00328
  5 Cu    0.04341   -0.09946   -0.12516
  6 Cu   -0.00141   -0.00285    0.00519
  7 Cu    0.00772   -0.00999    0.01558
  8 Cu    0.07137   -0.05638   -0.00330
  9 Cu   -0.08341    0.09701   -0.12725
 10 Cu    0.00316   -0.00360   -0.01371
 11 Cu   -0.01434    0.00953    0.01016
 12 Cu    0.08402   -0.03176   -0.00788
 13 Cu    0.00918    0.09645    0.01636
 14 Cu   -0.00131   -0.00554    0.00098
 15 Cu   -0.00577   -0.00553   -0.01474
 16 Cu    0.03956    0.06517    0.07170
 17 Cu    0.04560    0.00431   -0.01180
 18 Cu    0.00146   -0.00268   -0.00122
 19 Cu    0.01421    0.00293    0.05017
 20 Cu   -0.03389    0.01817    0.03968
 21 Cu    0.12020    0.07845   -0.07961
 22 Cu    0.00631    0.00106    0.00399
 23 Cu    0.00501   -0.00051   -0.00207
 24 Cu   -0.07726    0.01032    0.00198
 25 Cu    0.06759   -0.00138    0.00601
 26 Cu   -0.00581   -0.01023    0.00371
 27 Cu    0.00779    0.00536    0.00925
 28 Cu    0.00429   -0.00373    0.11363
 29 Cu   -0.01027    0.00298    0.01449
 30 Cu   -0.00063   -0.00406   -0.00554
 31 Cu   -0.01357    0.00585   -0.00532
 32 Cu   -0.03679   -0.07044    0.07798
 33 Cu    0.00398    0.11308   -0.13912
 34 Cu   -0.01029   -0.00165   -0.01078
 35 Cu    0.01342    0.01946   -0.01724
 36 N    -0.02205   -0.01754   -0.00257
 37 O    -0.11020   -0.08213   -0.01326
 38 C     0.17023   -0.02648    0.04922
 39 N     0.04714   -0.11744   -0.00412
 40 H    -0.06271    0.10282    0.04816
 41 H     0.00443   -0.01062    0.00056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580825    3.156351   17.586915    ( 0.0000,  0.0000,  0.0000)
  37 O      3.148046    0.862271   20.585814    ( 0.0000,  0.0000,  0.0000)
  38 C      2.046645    0.596902   20.251971    ( 0.0000,  0.0000,  0.0000)
  39 N      0.860801    0.412023   20.015383    ( 0.0000,  0.0000,  0.0000)
  40 H      0.545681   -0.188860   19.256142    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614317    3.152066   18.608791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:17:26  -3.73   +inf  -154.369495    3      1      
iter:   2  06:19:33  -4.54  -3.82  -154.369386    2      1      
iter:   3  06:21:41  -5.04  -3.89  -154.369120    3      1      
iter:   4  06:23:48  -5.02  -4.07  -154.368996    3      1      
iter:   5  06:25:55  -5.50  -4.15  -154.369008    2      1      
iter:   6  06:28:03  -5.93  -4.13  -154.368913    3      1      
iter:   7  06:30:11  -5.80  -4.43  -154.368886    3      1      
iter:   8  06:32:19  -5.77  -4.41  -154.368860    2      1      
iter:   9  06:34:27  -6.07  -4.60  -154.368876    2      1      
iter:  10  06:36:35  -6.77  -4.62  -154.368858    2      1      
iter:  11  06:38:43  -6.50  -4.68  -154.368858    2      1      
iter:  12  06:40:50  -6.22  -4.71  -154.368880    2      1      
iter:  13  06:42:58  -6.94  -4.93  -154.368882    2      1      
iter:  14  06:45:06  -7.58  -4.94  -154.368866    2      1      

Converged after 14 iterations.

Dipole moment: (-7.180980, -15.945019, -0.279435) |e|*Ang

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

Kinetic:       -452.114267
Potential:     +328.808093
External:        +0.000000
XC:             -37.625585
Entropy (-ST):   -0.327638
Local:           +6.726711
--------------------------
Free energy:   -154.532686
Extrapolated:  -154.368866

Fermi level: -4.93142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.67534    0.22209
  0   208     -5.24638    0.21309
  0   209     -5.23010    0.21155
  0   210     -5.20810    0.20908

  1   207     -5.27148    0.43010
  1   208     -5.04177    0.33374
  1   209     -4.97735    0.27238
  1   210     -4.67028    0.03040



Forces in eV/Ang:
  0 Cu   -0.00598    0.00719    0.04951
  1 Cu   -0.04394    0.01072   -0.14979
  2 Cu    0.00898    0.00980   -0.00339
  3 Cu    0.00067   -0.00214   -0.03666
  4 Cu   -0.04361    0.05919   -0.00385
  5 Cu    0.04353   -0.09952   -0.12576
  6 Cu   -0.00122   -0.00289    0.00560
  7 Cu    0.00838   -0.01011    0.01786
  8 Cu    0.07135   -0.05648   -0.00385
  9 Cu   -0.08335    0.09696   -0.12808
 10 Cu    0.00313   -0.00330   -0.01293
 11 Cu   -0.01441    0.01009    0.01157
 12 Cu    0.08408   -0.03175   -0.00837
 13 Cu    0.00923    0.09648    0.01558
 14 Cu   -0.00164   -0.00550    0.00179
 15 Cu   -0.00652   -0.00540   -0.01338
 16 Cu    0.03958    0.06527    0.07123
 17 Cu    0.04549    0.00435   -0.01245
 18 Cu    0.00156   -0.00292   -0.00071
 19 Cu    0.01435    0.00275    0.05153
 20 Cu   -0.03383    0.01813    0.03913
 21 Cu    0.12027    0.07838   -0.08038
 22 Cu    0.00609    0.00099    0.00439
 23 Cu    0.00469   -0.00053   -0.00049
 24 Cu   -0.07729    0.01028    0.00135
 25 Cu    0.06762   -0.00139    0.00521
 26 Cu   -0.00571   -0.01019    0.00406
 27 Cu    0.00806    0.00508    0.01115
 28 Cu    0.00429   -0.00367    0.11310
 29 Cu   -0.01028    0.00293    0.01369
 30 Cu   -0.00088   -0.00404   -0.00501
 31 Cu   -0.01330    0.00569   -0.00481
 32 Cu   -0.03683   -0.07049    0.07747
 33 Cu    0.00385    0.11307   -0.14002
 34 Cu   -0.01005   -0.00167   -0.01021
 35 Cu    0.01364    0.01967   -0.01519
 36 N    -0.02502   -0.01972   -0.00671
 37 O    -0.07792   -0.07111    0.00391
 38 C     0.17979   -0.02237    0.03339
 39 N     0.06195   -0.08053   -0.00920
 40 H    -0.06252    0.10560    0.05852
 41 H     0.00440   -0.01025    0.00110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580870    3.156315   17.586903    ( 0.0000,  0.0000,  0.0000)
  37 O      3.150083    0.864448   20.586054    ( 0.0000,  0.0000,  0.0000)
  38 C      2.049249    0.597630   20.253285    ( 0.0000,  0.0000,  0.0000)
  39 N      0.864749    0.410399   20.014910    ( 0.0000,  0.0000,  0.0000)
  40 H      0.550536   -0.194270   19.258056    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614375    3.151249   18.608792    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:30  -3.83   +inf  -154.368994    3      1      
iter:   2  07:06:38  -4.63  -3.91  -154.368971    2      1      
iter:   3  07:08:46  -5.19  -4.01  -154.368928    2      1      
iter:   4  07:10:53  -5.03  -4.06  -154.368874    3      1      
iter:   5  07:13:02  -5.67  -4.17  -154.368882    2      1      
iter:   6  07:15:10  -6.02  -4.16  -154.368756    3      1      
iter:   7  07:17:18  -5.67  -4.43  -154.368703    2      1      
iter:   8  07:19:26  -6.28  -4.45  -154.368684    3      1      
iter:   9  07:21:33  -6.50  -4.71  -154.368685    2      1      
iter:  10  07:23:40  -6.45  -4.69  -154.368707    2      1      
iter:  11  07:25:47  -6.93  -4.85  -154.368714    2      1      
iter:  12  07:27:55  -7.53  -4.91  -154.368711    2      1      

Converged after 12 iterations.

Dipole moment: (-7.175924, -15.934325, -0.278127) |e|*Ang

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

Kinetic:       -452.035920
Potential:     +328.751134
External:        +0.000000
XC:             -37.647123
Entropy (-ST):   -0.327639
Local:           +6.727018
--------------------------
Free energy:   -154.532531
Extrapolated:  -154.368711

Fermi level: -4.92995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.67382    0.22209
  0   208     -5.24479    0.21308
  0   209     -5.22864    0.21155
  0   210     -5.20662    0.20908

  1   207     -5.27001    0.43010
  1   208     -5.04025    0.33370
  1   209     -4.97591    0.27241
  1   210     -4.66879    0.03040



Forces in eV/Ang:
  0 Cu   -0.00606    0.00714    0.05005
  1 Cu   -0.04398    0.01091   -0.15004
  2 Cu    0.00925    0.00968   -0.00353
  3 Cu    0.00080   -0.00227   -0.03611
  4 Cu   -0.04369    0.05928   -0.00337
  5 Cu    0.04367   -0.09953   -0.12594
  6 Cu   -0.00120   -0.00286    0.00529
  7 Cu    0.00840   -0.01009    0.01809
  8 Cu    0.07136   -0.05659   -0.00334
  9 Cu   -0.08324    0.09688   -0.12836
 10 Cu    0.00303   -0.00315   -0.01290
 11 Cu   -0.01459    0.01028    0.01085
 12 Cu    0.08419   -0.03178   -0.00785
 13 Cu    0.00933    0.09657    0.01546
 14 Cu   -0.00173   -0.00541    0.00162
 15 Cu   -0.00668   -0.00537   -0.01422
 16 Cu    0.03962    0.06540    0.07175
 17 Cu    0.04545    0.00445   -0.01262
 18 Cu    0.00188   -0.00300   -0.00124
 19 Cu    0.01421    0.00236    0.05136
 20 Cu   -0.03378    0.01812    0.03960
 21 Cu    0.12039    0.07829   -0.08058
 22 Cu    0.00603    0.00099    0.00417
 23 Cu    0.00458   -0.00038   -0.00085
 24 Cu   -0.07730    0.01024    0.00186
 25 Cu    0.06755   -0.00140    0.00495
 26 Cu   -0.00591   -0.01008    0.00378
 27 Cu    0.00807    0.00489    0.01105
 28 Cu    0.00434   -0.00362    0.11364
 29 Cu   -0.01037    0.00287    0.01343
 30 Cu   -0.00115   -0.00400   -0.00526
 31 Cu   -0.01299    0.00556   -0.00538
 32 Cu   -0.03686   -0.07051    0.07799
 33 Cu    0.00365    0.11297   -0.14024
 34 Cu   -0.00986   -0.00195   -0.01036
 35 Cu    0.01394    0.01957   -0.01450
 36 N    -0.02516   -0.02046   -0.00535
 37 O    -0.03846   -0.05431    0.02264
 38 C     0.17017   -0.02141    0.01265
 39 N     0.05229   -0.03614   -0.02247
 40 H    -0.06674    0.10784    0.06946
 41 H     0.00426   -0.01015   -0.00001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580896    3.156238   17.586891    ( 0.0000,  0.0000,  0.0000)
  37 O      3.152480    0.867081   20.586407    ( 0.0000,  0.0000,  0.0000)
  38 C      2.052207    0.598743   20.254498    ( 0.0000,  0.0000,  0.0000)
  39 N      0.869015    0.409161   20.014334    ( 0.0000,  0.0000,  0.0000)
  40 H      0.555543   -0.199678   19.260318    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614444    3.150351   18.608792    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:00:01  -3.77   +inf  -154.368786    3      1      
iter:   2  08:02:08  -4.57  -3.87  -154.368747    2      1      
iter:   3  08:04:17  -5.14  -4.00  -154.368711    2      1      
iter:   4  08:06:24  -5.10  -4.07  -154.368698    3      1      
iter:   5  08:08:31  -5.74  -4.15  -154.368703    2      1      
iter:   6  08:10:38  -6.39  -4.15  -154.368633    2      1      
iter:   7  08:12:45  -5.58  -4.27  -154.368535    2      1      
iter:   8  08:14:52  -6.34  -4.42  -154.368512    3      1      
iter:   9  08:17:00  -6.51  -4.63  -154.368503    2      1      
iter:  10  08:19:07  -6.62  -4.71  -154.368527    2      1      
iter:  11  08:21:13  -7.02  -4.78  -154.368534    2      1      
iter:  12  08:23:20  -7.13  -4.87  -154.368547    2      1      
iter:  13  08:25:27  -7.13  -4.89  -154.368566    2      1      
iter:  14  08:27:34  -7.79  -4.80  -154.368556    2      1      

Converged after 14 iterations.

Dipole moment: (-7.175004, -15.915214, -0.275992) |e|*Ang

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

Kinetic:       -451.891253
Potential:     +328.634989
External:        +0.000000
XC:             -37.673580
Entropy (-ST):   -0.327630
Local:           +6.725104
--------------------------
Free energy:   -154.532370
Extrapolated:  -154.368556

Fermi level: -4.92700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.67081    0.22209
  0   208     -5.24167    0.21306
  0   209     -5.22559    0.21154
  0   210     -5.20362    0.20907

  1   207     -5.26708    0.43010
  1   208     -5.03724    0.33364
  1   209     -4.97302    0.27247
  1   210     -4.66575    0.03037



Forces in eV/Ang:
  0 Cu   -0.00609    0.00706    0.05220
  1 Cu   -0.04400    0.01105   -0.14890
  2 Cu    0.00916    0.00982   -0.00484
  3 Cu    0.00104   -0.00284   -0.03833
  4 Cu   -0.04375    0.05936   -0.00123
  5 Cu    0.04375   -0.09953   -0.12470
  6 Cu   -0.00117   -0.00314    0.00397
  7 Cu    0.00807   -0.00988    0.01499
  8 Cu    0.07141   -0.05661   -0.00127
  9 Cu   -0.08320    0.09680   -0.12714
 10 Cu    0.00275   -0.00318   -0.01444
 11 Cu   -0.01511    0.01029    0.00931
 12 Cu    0.08423   -0.03186   -0.00584
 13 Cu    0.00941    0.09666    0.01669
 14 Cu   -0.00154   -0.00492    0.00019
 15 Cu   -0.00668   -0.00523   -0.01533
 16 Cu    0.03964    0.06547    0.07365
 17 Cu    0.04549    0.00456   -0.01157
 18 Cu    0.00225   -0.00290   -0.00243
 19 Cu    0.01505    0.00266    0.04915
 20 Cu   -0.03381    0.01815    0.04171
 21 Cu    0.12049    0.07821   -0.07933
 22 Cu    0.00646    0.00102    0.00283
 23 Cu    0.00476   -0.00027   -0.00303
 24 Cu   -0.07731    0.01020    0.00411
 25 Cu    0.06748   -0.00138    0.00607
 26 Cu   -0.00602   -0.01003    0.00240
 27 Cu    0.00782    0.00472    0.00823
 28 Cu    0.00438   -0.00360    0.11564
 29 Cu   -0.01051    0.00281    0.01475
 30 Cu   -0.00153   -0.00412   -0.00643
 31 Cu   -0.01353    0.00584   -0.00710
 32 Cu   -0.03687   -0.07049    0.08004
 33 Cu    0.00350    0.11280   -0.13899
 34 Cu   -0.01004   -0.00227   -0.01175
 35 Cu    0.01421    0.01837   -0.01537
 36 N    -0.02408   -0.01797   -0.00279
 37 O    -0.00810   -0.04868    0.03902
 38 C     0.17356   -0.03172   -0.00040
 39 N     0.05845   -0.01579   -0.04245
 40 H    -0.07470    0.11571    0.07443
 41 H     0.00420   -0.00881   -0.00077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580885    3.156130   17.586904    ( 0.0000,  0.0000,  0.0000)
  37 O      3.155205    0.869322   20.586916    ( 0.0000,  0.0000,  0.0000)
  38 C      2.055601    0.599292   20.255701    ( 0.0000,  0.0000,  0.0000)
  39 N      0.873420    0.407686   20.013468    ( 0.0000,  0.0000,  0.0000)
  40 H      0.560538   -0.204872   19.262569    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614530    3.149470   18.608782    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:15  -3.73   +inf  -154.369629    3      1      
iter:   2  08:47:22  -4.53  -3.66  -154.369285    3      1      
iter:   3  08:49:30  -5.04  -3.75  -154.368926    3      1      
iter:   4  08:51:37  -4.96  -3.94  -154.368877    3      1      
iter:   5  08:53:44  -5.56  -4.06  -154.368902    2      1      
iter:   6  08:55:52  -5.97  -4.05  -154.368761    3      1      
iter:   7  08:58:00  -5.80  -4.36  -154.368750    2      1      
iter:   8  09:00:08  -6.13  -4.41  -154.368675    2      1      
iter:   9  09:02:16  -6.20  -4.55  -154.368650    2      1      
iter:  10  09:04:23  -6.69  -4.58  -154.368649    2      1      
iter:  11  09:06:30  -6.77  -4.67  -154.368664    2      1      
iter:  12  09:08:37  -6.63  -4.71  -154.368697    2      1      
iter:  13  09:10:44  -7.41  -4.91  -154.368697    2      1      

Converged after 13 iterations.

Dipole moment: (-7.163229, -15.911944, -0.274009) |e|*Ang

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

Kinetic:       -451.869791
Potential:     +328.627222
External:        +0.000000
XC:             -37.686961
Entropy (-ST):   -0.327652
Local:           +6.724659
--------------------------
Free energy:   -154.532523
Extrapolated:  -154.368697

Fermi level: -4.92559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.66938    0.22209
  0   208     -5.24022    0.21306
  0   209     -5.22430    0.21155
  0   210     -5.20227    0.20908

  1   207     -5.26566    0.43010
  1   208     -5.03578    0.33361
  1   209     -4.97162    0.27248
  1   210     -4.66439    0.03039



Forces in eV/Ang:
  0 Cu   -0.00612    0.00713    0.04978
  1 Cu   -0.04405    0.01097   -0.15059
  2 Cu    0.00939    0.00960   -0.00366
  3 Cu    0.00064   -0.00234   -0.03631
  4 Cu   -0.04369    0.05932   -0.00367
  5 Cu    0.04377   -0.09960   -0.12660
  6 Cu   -0.00118   -0.00287    0.00487
  7 Cu    0.00847   -0.01002    0.01749
  8 Cu    0.07133   -0.05666   -0.00364
  9 Cu   -0.08326    0.09688   -0.12881
 10 Cu    0.00286   -0.00304   -0.01322
 11 Cu   -0.01496    0.01013    0.00990
 12 Cu    0.08423   -0.03176   -0.00818
 13 Cu    0.00934    0.09660    0.01491
 14 Cu   -0.00184   -0.00529    0.00138
 15 Cu   -0.00664   -0.00525   -0.01526
 16 Cu    0.03963    0.06549    0.07142
 17 Cu    0.04541    0.00449   -0.01336
 18 Cu    0.00213   -0.00305   -0.00141
 19 Cu    0.01411    0.00241    0.05031
 20 Cu   -0.03371    0.01808    0.03931
 21 Cu    0.12047    0.07825   -0.08131
 22 Cu    0.00601    0.00096    0.00381
 23 Cu    0.00474   -0.00045   -0.00140
 24 Cu   -0.07729    0.01019    0.00157
 25 Cu    0.06758   -0.00142    0.00430
 26 Cu   -0.00598   -0.00999    0.00347
 27 Cu    0.00820    0.00464    0.01043
 28 Cu    0.00432   -0.00357    0.11334
 29 Cu   -0.01045    0.00287    0.01282
 30 Cu   -0.00138   -0.00391   -0.00544
 31 Cu   -0.01290    0.00563   -0.00646
 32 Cu   -0.03690   -0.07054    0.07771
 33 Cu    0.00361    0.11298   -0.14092
 34 Cu   -0.00971   -0.00221   -0.01039
 35 Cu    0.01406    0.01798   -0.01281
 36 N    -0.02413   -0.01665   -0.00498
 37 O     0.02131   -0.04116    0.05403
 38 C     0.13498   -0.03989   -0.02045
 39 N     0.11568   -0.00797   -0.02746
 40 H    -0.07919    0.10393    0.06914
 41 H     0.00391   -0.00849   -0.00076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580831    3.156023   17.586849    ( 0.0000,  0.0000,  0.0000)
  37 O      3.158115    0.871809   20.587712    ( 0.0000,  0.0000,  0.0000)
  38 C      2.059192    0.600037   20.256880    ( 0.0000,  0.0000,  0.0000)
  39 N      0.878405    0.406377   20.012957    ( 0.0000,  0.0000,  0.0000)
  40 H      0.564956   -0.209418   19.265036    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614634    3.148562   18.608785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:28:27  -3.70   +inf  -154.370220    3      1      
iter:   2  09:30:37  -4.49  -3.63  -154.369787    2      1      
iter:   3  09:32:47  -5.03  -3.85  -154.369652    2      1      
iter:   4  09:34:56  -4.97  -3.99  -154.369581    3      1      
iter:   5  09:37:06  -5.65  -4.14  -154.369588    2      1      
iter:   6  09:39:16  -6.26  -4.14  -154.369576    2      1      
iter:   7  09:41:25  -6.14  -4.15  -154.369461    2      1      
iter:   8  09:43:35  -5.51  -4.32  -154.369378    2      1      
iter:   9  09:45:45  -6.22  -4.46  -154.369381    3      1      
iter:  10  09:47:55  -6.33  -4.64  -154.369400    2      1      
iter:  11  09:50:04  -6.99  -4.69  -154.369408    2      1      
iter:  12  09:52:14  -7.05  -4.73  -154.369412    2      1      
iter:  13  09:54:23  -7.41  -4.86  -154.369405    2      1      

Converged after 13 iterations.

Dipole moment: (-7.152086, -15.906968, -0.272727) |e|*Ang

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

Kinetic:       -451.804300
Potential:     +328.581613
External:        +0.000000
XC:             -37.707509
Entropy (-ST):   -0.327668
Local:           +6.724624
--------------------------
Free energy:   -154.533239
Extrapolated:  -154.369405

Fermi level: -4.92478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.66856    0.22209
  0   208     -5.23943    0.21306
  0   209     -5.22361    0.21156
  0   210     -5.20154    0.20909

  1   207     -5.26484    0.43010
  1   208     -5.03496    0.33359
  1   209     -4.97079    0.27246
  1   210     -4.66369    0.03042



Forces in eV/Ang:
  0 Cu   -0.00604    0.00727    0.04676
  1 Cu   -0.04419    0.01071   -0.15158
  2 Cu    0.00913    0.00945   -0.00172
  3 Cu    0.00227   -0.00176   -0.03181
  4 Cu   -0.04357    0.05921   -0.00666
  5 Cu    0.04351   -0.09974   -0.12761
  6 Cu   -0.00098   -0.00270    0.00675
  7 Cu    0.00924   -0.00958    0.02068
  8 Cu    0.07148   -0.05651   -0.00664
  9 Cu   -0.08332    0.09702   -0.12973
 10 Cu    0.00335   -0.00278   -0.01098
 11 Cu   -0.01313    0.01165    0.01429
 12 Cu    0.08414   -0.03184   -0.01116
 13 Cu    0.00924    0.09628    0.01384
 14 Cu   -0.00238   -0.00642    0.00365
 15 Cu   -0.00757   -0.00654   -0.01055
 16 Cu    0.03942    0.06528    0.06854
 17 Cu    0.04522    0.00421   -0.01447
 18 Cu    0.00097   -0.00320    0.00049
 19 Cu    0.01253    0.00044    0.05216
 20 Cu   -0.03383    0.01810    0.03634
 21 Cu    0.12014    0.07849   -0.08254
 22 Cu    0.00550    0.00075    0.00558
 23 Cu    0.00266    0.00001    0.00202
 24 Cu   -0.07728    0.01025   -0.00156
 25 Cu    0.06781   -0.00130    0.00314
 26 Cu   -0.00524   -0.01021    0.00541
 27 Cu    0.00757    0.00484    0.01390
 28 Cu    0.00440   -0.00374    0.11047
 29 Cu   -0.00999    0.00293    0.01170
 30 Cu   -0.00049   -0.00360   -0.00380
 31 Cu   -0.01187    0.00408   -0.00350
 32 Cu   -0.03692   -0.07039    0.07484
 33 Cu    0.00401    0.11348   -0.14218
 34 Cu   -0.00949   -0.00119   -0.00851
 35 Cu    0.01440    0.01922   -0.00923
 36 N    -0.02261   -0.01753    0.00039
 37 O     0.03493   -0.04259    0.05923
 38 C     0.14053   -0.05232   -0.03268
 39 N     0.18749   -0.04500   -0.01272
 40 H    -0.08124    0.10142    0.07318
 41 H     0.00364   -0.00768   -0.00330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580786    3.155909   17.586821    ( 0.0000,  0.0000,  0.0000)
  37 O      3.161047    0.874221   20.588579    ( 0.0000,  0.0000,  0.0000)
  38 C      2.062855    0.600808   20.258033    ( 0.0000,  0.0000,  0.0000)
  39 N      0.883773    0.405026   20.012571    ( 0.0000,  0.0000,  0.0000)
  40 H      0.569144   -0.213757   19.267647    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614742    3.147641   18.608775    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:23:10  -3.67   +inf  -154.371296    3      1      
iter:   2  10:25:21  -4.47  -3.69  -154.371048    2      1      
iter:   3  10:27:29  -5.02  -3.87  -154.370925    2      1      
iter:   4  10:29:36  -4.98  -4.06  -154.370791    3      1      
iter:   5  10:31:44  -5.69  -4.17  -154.370795    2      1      
iter:   6  10:33:52  -6.20  -4.17  -154.370797    1      1      
iter:   7  10:35:59  -5.86  -4.17  -154.370677    3      1      
iter:   8  10:38:07  -5.89  -4.38  -154.370649    3      1      
iter:   9  10:40:14  -6.10  -4.33  -154.370651    2      1      
iter:  10  10:42:22  -6.22  -4.39  -154.370613    3      1      
iter:  11  10:44:29  -6.40  -4.55  -154.370609    2      1      
iter:  12  10:46:37  -6.88  -4.66  -154.370605    2      1      
iter:  13  10:48:44  -7.37  -4.72  -154.370604    2      1      
iter:  14  10:50:51  -6.96  -4.78  -154.370626    2      1      
iter:  15  10:52:58  -7.20  -4.81  -154.370616    2      1      
iter:  16  10:55:05  -7.89  -4.99  -154.370619    2      1      

Converged after 16 iterations.

Dipole moment: (-7.139675, -15.904397, -0.271074) |e|*Ang

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

Kinetic:       -451.558660
Potential:     +328.378741
External:        +0.000000
XC:             -37.750686
Entropy (-ST):   -0.327667
Local:           +6.723820
--------------------------
Free energy:   -154.534453
Extrapolated:  -154.370619

Fermi level: -4.92283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.66658    0.22209
  0   208     -5.23727    0.21304
  0   209     -5.22153    0.21155
  0   210     -5.19945    0.20907

  1   207     -5.26290    0.43010
  1   208     -5.03291    0.33352
  1   209     -4.96887    0.27249
  1   210     -4.66170    0.03041



Forces in eV/Ang:
  0 Cu   -0.00603    0.00717    0.04805
  1 Cu   -0.04407    0.01097   -0.15065
  2 Cu    0.00913    0.00988   -0.00416
  3 Cu    0.00154   -0.00283   -0.03530
  4 Cu   -0.04362    0.05933   -0.00527
  5 Cu    0.04371   -0.09957   -0.12644
  6 Cu   -0.00099   -0.00321    0.00405
  7 Cu    0.00819   -0.00949    0.01715
  8 Cu    0.07136   -0.05665   -0.00539
  9 Cu   -0.08321    0.09687   -0.12898
 10 Cu    0.00290   -0.00305   -0.01416
 11 Cu   -0.01520    0.00993    0.01274
 12 Cu    0.08421   -0.03176   -0.00990
 13 Cu    0.00938    0.09655    0.01505
 14 Cu   -0.00173   -0.00505    0.00114
 15 Cu   -0.00660   -0.00414   -0.01122
 16 Cu    0.03964    0.06551    0.06979
 17 Cu    0.04533    0.00441   -0.01305
 18 Cu    0.00169   -0.00280   -0.00173
 19 Cu    0.01395    0.00151    0.04934
 20 Cu   -0.03371    0.01806    0.03764
 21 Cu    0.12032    0.07834   -0.08118
 22 Cu    0.00630    0.00090    0.00302
 23 Cu    0.00451   -0.00020    0.00002
 24 Cu   -0.07737    0.01018   -0.00018
 25 Cu    0.06761   -0.00144    0.00454
 26 Cu   -0.00567   -0.01002    0.00306
 27 Cu    0.00708    0.00486    0.01085
 28 Cu    0.00429   -0.00360    0.11166
 29 Cu   -0.01030    0.00283    0.01294
 30 Cu   -0.00142   -0.00416   -0.00588
 31 Cu   -0.01267    0.00471   -0.00575
 32 Cu   -0.03695   -0.07062    0.07601
 33 Cu    0.00365    0.11306   -0.14101
 34 Cu   -0.01006   -0.00230   -0.01048
 35 Cu    0.01387    0.01662   -0.01135
 36 N    -0.02002   -0.01565    0.00201
 37 O     0.05654   -0.04274    0.06964
 38 C     0.15459   -0.06961   -0.04344
 39 N     0.19963   -0.03735    0.00835
 40 H    -0.08109    0.10059    0.07793
 41 H     0.00346   -0.00603   -0.00525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580787    3.155793   17.586770    ( 0.0000,  0.0000,  0.0000)
  37 O      3.164577    0.876459   20.589702    ( 0.0000,  0.0000,  0.0000)
  38 C      2.067091    0.601354   20.259162    ( 0.0000,  0.0000,  0.0000)
  39 N      0.889339    0.404396   20.012843    ( 0.0000,  0.0000,  0.0000)
  40 H      0.572940   -0.217315   19.270457    ( 0.0000,  0.0000,  0.0000)
  41 H      2.614873    3.146738   18.608750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:06:20  -3.65   +inf  -154.372596    3      1      
iter:   2  11:08:28  -4.45  -3.77  -154.372503    2      1      
iter:   3  11:10:35  -5.00  -3.92  -154.372411    2      1      
iter:   4  11:12:43  -5.03  -4.12  -154.372282    3      1      
iter:   5  11:14:50  -5.64  -4.24  -154.372284    2      1      
iter:   6  11:16:58  -6.25  -4.24  -154.372279    2      1      
iter:   7  11:19:05  -6.66  -4.25  -154.372261    2      1      
iter:   8  11:21:13  -5.68  -4.28  -154.372137    3      1      
iter:   9  11:23:21  -6.38  -4.49  -154.372138    2      1      
iter:  10  11:25:28  -6.76  -4.64  -154.372144    2      1      
iter:  11  11:27:35  -6.57  -4.65  -154.372163    2      1      
iter:  12  11:29:42  -6.65  -4.77  -154.372180    2      1      
iter:  13  11:31:50  -6.88  -4.93  -154.372191    2      1      
iter:  14  11:33:57  -7.93  -5.00  -154.372182    2      1      

Converged after 14 iterations.

Dipole moment: (-7.129216, -15.896682, -0.270773) |e|*Ang

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

Kinetic:       -451.544281
Potential:     +328.375634
External:        +0.000000
XC:             -37.764595
Entropy (-ST):   -0.327656
Local:           +6.724888
--------------------------
Free energy:   -154.536010
Extrapolated:  -154.372182

Fermi level: -4.92182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.66554    0.22209
  0   208     -5.23621    0.21304
  0   209     -5.22050    0.21155
  0   210     -5.19846    0.20907

  1   207     -5.26189    0.43010
  1   208     -5.03185    0.33348
  1   209     -4.96788    0.27251
  1   210     -4.66066    0.03040



Forces in eV/Ang:
  0 Cu   -0.00603    0.00715    0.05037
  1 Cu   -0.04412    0.01093   -0.14972
  2 Cu    0.00897    0.00956   -0.00339
  3 Cu    0.00152   -0.00245   -0.03395
  4 Cu   -0.04366    0.05932   -0.00298
  5 Cu    0.04367   -0.09966   -0.12563
  6 Cu   -0.00105   -0.00308    0.00502
  7 Cu    0.00853   -0.00965    0.01686
  8 Cu    0.07145   -0.05657   -0.00310
  9 Cu   -0.08326    0.09691   -0.12792
 10 Cu    0.00289   -0.00294   -0.01306
 11 Cu   -0.01410    0.01097    0.01129
 12 Cu    0.08419   -0.03187   -0.00761
 13 Cu    0.00932    0.09651    0.01583
 14 Cu   -0.00191   -0.00556    0.00152
 15 Cu   -0.00719   -0.00601   -0.01328
 16 Cu    0.03957    0.06544    0.07193
 17 Cu    0.04536    0.00435   -0.01234
 18 Cu    0.00168   -0.00291   -0.00146
 19 Cu    0.01240    0.00052    0.04821
 20 Cu   -0.03380    0.01812    0.03995
 21 Cu    0.12030    0.07836   -0.08043
 22 Cu    0.00600    0.00090    0.00400
 23 Cu    0.00386   -0.00020   -0.00143
 24 Cu   -0.07735    0.01020    0.00220
 25 Cu    0.06763   -0.00134    0.00512
 26 Cu   -0.00553   -0.01006    0.00331
 27 Cu    0.00773    0.00459    0.01025
 28 Cu    0.00436   -0.00365    0.11384
 29 Cu   -0.01029    0.00287    0.01373
 30 Cu   -0.00108   -0.00389   -0.00552
 31 Cu   -0.01210    0.00462   -0.00768
 32 Cu   -0.03693   -0.07051    0.07825
 33 Cu    0.00376    0.11313   -0.14015
 34 Cu   -0.00978   -0.00187   -0.01020
 35 Cu    0.01452    0.01689   -0.01043
 36 N    -0.01864   -0.01348    0.00481
 37 O     0.06988   -0.03615    0.08202
 38 C     0.17291   -0.06553   -0.04624
 39 N     0.14923   -0.04155   -0.01485
 40 H    -0.06742    0.10710    0.10031
 41 H     0.00321   -0.00601   -0.00650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580783    3.155681   17.586746    ( 0.0000,  0.0000,  0.0000)
  37 O      3.168556    0.878340   20.591014    ( 0.0000,  0.0000,  0.0000)
  38 C      2.071573    0.601455   20.260252    ( 0.0000,  0.0000,  0.0000)
  39 N      0.894654    0.403512   20.012884    ( 0.0000,  0.0000,  0.0000)
  40 H      0.577281   -0.220877   19.273494    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615019    3.145815   18.608707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:27  -3.63   +inf  -154.374137    3      1      
iter:   2  11:53:35  -4.44  -3.88  -154.374124    2      1      
iter:   3  11:55:44  -4.77  -3.94  -154.373873    3      1      
iter:   4  11:57:52  -5.02  -4.15  -154.373936    3      1      
iter:   5  12:00:00  -5.72  -4.08  -154.373849    2      1      
iter:   6  12:02:08  -5.67  -4.22  -154.373745    3      1      
iter:   7  12:04:15  -6.09  -4.32  -154.373707    2      1      
iter:   8  12:06:22  -6.08  -4.35  -154.373669    2      1      
iter:   9  12:08:30  -6.52  -4.51  -154.373672    2      1      
iter:  10  12:10:37  -6.19  -4.60  -154.373718    2      1      
iter:  11  12:12:45  -6.91  -4.88  -154.373713    2      1      
iter:  12  12:14:53  -7.39  -4.91  -154.373707    2      1      
iter:  13  12:17:00  -7.65  -4.96  -154.373709    2      1      

Converged after 13 iterations.

Dipole moment: (-7.111159, -15.899599, -0.269762) |e|*Ang

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

Kinetic:       -451.518349
Potential:     +328.359270
External:        +0.000000
XC:             -37.774309
Entropy (-ST):   -0.327703
Local:           +6.723531
--------------------------
Free energy:   -154.537560
Extrapolated:  -154.373709

Fermi level: -4.92151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.66526    0.22209
  0   208     -5.23587    0.21303
  0   209     -5.22032    0.21156
  0   210     -5.19818    0.20908

  1   207     -5.26158    0.43010
  1   208     -5.03147    0.33341
  1   209     -4.96760    0.27254
  1   210     -4.66044    0.03042



Forces in eV/Ang:
  0 Cu   -0.00604    0.00727    0.04814
  1 Cu   -0.04417    0.01076   -0.15091
  2 Cu    0.00908    0.00938   -0.00222
  3 Cu    0.00139   -0.00203   -0.03180
  4 Cu   -0.04359    0.05921   -0.00516
  5 Cu    0.04361   -0.09970   -0.12692
  6 Cu   -0.00100   -0.00277    0.00605
  7 Cu    0.00912   -0.00983    0.01932
  8 Cu    0.07140   -0.05659   -0.00526
  9 Cu   -0.08334    0.09702   -0.12914
 10 Cu    0.00322   -0.00280   -0.01155
 11 Cu   -0.01390    0.01077    0.01233
 12 Cu    0.08417   -0.03178   -0.00972
 13 Cu    0.00930    0.09639    0.01464
 14 Cu   -0.00225   -0.00610    0.00277
 15 Cu   -0.00720   -0.00551   -0.01203
 16 Cu    0.03954    0.06538    0.06999
 17 Cu    0.04527    0.00426   -0.01360
 18 Cu    0.00114   -0.00294   -0.00022
 19 Cu    0.01097   -0.00030    0.04944
 20 Cu   -0.03375    0.01808    0.03777
 21 Cu    0.12021    0.07850   -0.08187
 22 Cu    0.00545    0.00081    0.00505
 23 Cu    0.00359   -0.00030    0.00064
 24 Cu   -0.07734    0.01024   -0.00019
 25 Cu    0.06777   -0.00143    0.00400
 26 Cu   -0.00524   -0.01014    0.00463
 27 Cu    0.00791    0.00472    0.01261
 28 Cu    0.00432   -0.00366    0.11179
 29 Cu   -0.01011    0.00288    0.01238
 30 Cu   -0.00069   -0.00364   -0.00455
 31 Cu   -0.01091    0.00382   -0.00714
 32 Cu   -0.03693   -0.07055    0.07611
 33 Cu    0.00393    0.11339   -0.14161
 34 Cu   -0.00952   -0.00165   -0.00859
 35 Cu    0.01411    0.01704   -0.00863
 36 N    -0.01951   -0.01350    0.00350
 37 O     0.05862   -0.03629    0.08870
 38 C     0.17499   -0.06227   -0.04771
 39 N     0.13136    0.00817   -0.01616
 40 H    -0.06513    0.09530    0.09531
 41 H     0.00276   -0.00560   -0.00598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580687    3.155436   17.586662    ( 0.0000,  0.0000,  0.0000)
  37 O      3.173047    0.879404   20.592721    ( 0.0000,  0.0000,  0.0000)
  38 C      2.077274    0.600934   20.261368    ( 0.0000,  0.0000,  0.0000)
  39 N      0.901024    0.403236   20.013177    ( 0.0000,  0.0000,  0.0000)
  40 H      0.581916   -0.224180   19.276765    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615208    3.144825   18.608671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:36  -3.50   +inf  -154.376311    2      1      
iter:   2  12:42:44  -4.32  -3.81  -154.376296    2      1      
iter:   3  12:44:52  -4.87  -3.92  -154.376125    3      1      
iter:   4  12:47:01  -4.98  -4.07  -154.375951    3      1      
iter:   5  12:49:10  -5.54  -4.10  -154.375930    2      1      
iter:   6  12:51:18  -5.98  -4.15  -154.375862    3      1      
iter:   7  12:53:26  -5.78  -4.38  -154.375839    3      1      
iter:   8  12:55:33  -6.06  -4.35  -154.375823    2      1      
iter:   9  12:57:42  -6.35  -4.70  -154.375824    2      1      
iter:  10  12:59:50  -6.97  -4.72  -154.375807    2      1      
iter:  11  13:01:57  -6.63  -4.74  -154.375796    2      1      
iter:  12  13:04:05  -7.41  -4.93  -154.375797    2      1      

Converged after 12 iterations.

Dipole moment: (-7.090666, -15.900093, -0.268662) |e|*Ang

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

Kinetic:       -451.358848
Potential:     +328.227189
External:        +0.000000
XC:             -37.803769
Entropy (-ST):   -0.327730
Local:           +6.723497
--------------------------
Free energy:   -154.539662
Extrapolated:  -154.375797

Fermi level: -4.91993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.66368    0.22209
  0   208     -5.23417    0.21302
  0   209     -5.21864    0.21155
  0   210     -5.19652    0.20907

  1   207     -5.26001    0.43010
  1   208     -5.02979    0.33333
  1   209     -4.96608    0.27261
  1   210     -4.65886    0.03042



Forces in eV/Ang:
  0 Cu   -0.00588    0.00737    0.04907
  1 Cu   -0.04431    0.01069   -0.14966
  2 Cu    0.00842    0.00979   -0.00243
  3 Cu    0.00113   -0.00208   -0.03349
  4 Cu   -0.04347    0.05921   -0.00422
  5 Cu    0.04337   -0.09974   -0.12534
  6 Cu   -0.00055   -0.00323    0.00594
  7 Cu    0.00865   -0.00942    0.01696
  8 Cu    0.07171   -0.05638   -0.00443
  9 Cu   -0.08323    0.09701   -0.12787
 10 Cu    0.00332   -0.00281   -0.01213
 11 Cu   -0.01294    0.01047    0.01155
 12 Cu    0.08408   -0.03197   -0.00887
 13 Cu    0.00934    0.09611    0.01595
 14 Cu   -0.00224   -0.00620    0.00230
 15 Cu   -0.00635   -0.00625   -0.01268
 16 Cu    0.03935    0.06517    0.07081
 17 Cu    0.04506    0.00407   -0.01217
 18 Cu    0.00037   -0.00261   -0.00035
 19 Cu    0.00950   -0.00096    0.04649
 20 Cu   -0.03401    0.01818    0.03869
 21 Cu    0.11981    0.07866   -0.08039
 22 Cu    0.00589    0.00056    0.00498
 23 Cu    0.00320    0.00013   -0.00069
 24 Cu   -0.07741    0.01027    0.00073
 25 Cu    0.06787   -0.00125    0.00548
 26 Cu   -0.00463   -0.01031    0.00455
 27 Cu    0.00727    0.00469    0.01076
 28 Cu    0.00441   -0.00386    0.11253
 29 Cu   -0.00964    0.00281    0.01379
 30 Cu   -0.00048   -0.00372   -0.00482
 31 Cu   -0.00986    0.00308   -0.00905
 32 Cu   -0.03698   -0.07039    0.07691
 33 Cu    0.00417    0.11373   -0.14034
 34 Cu   -0.01007   -0.00128   -0.00872
 35 Cu    0.01367    0.01601   -0.00892
 36 N    -0.01381   -0.00895    0.01054
 37 O     0.09717   -0.02627    0.10359
 38 C     0.15258   -0.06226   -0.05701
 39 N     0.14264   -0.00373   -0.07683
 40 H    -0.05507    0.09923    0.10427
 41 H     0.00186   -0.00453   -0.00849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580639    3.155236   17.586621    ( 0.0000,  0.0000,  0.0000)
  37 O      3.177809    0.880527   20.594577    ( 0.0000,  0.0000,  0.0000)
  38 C      2.082975    0.600510   20.262464    ( 0.0000,  0.0000,  0.0000)
  39 N      0.907616    0.402993   20.013044    ( 0.0000,  0.0000,  0.0000)
  40 H      0.586554   -0.227112   19.280296    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615402    3.143818   18.608619    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:25:35  -3.47   +inf  -154.379135    3      1      
iter:   2  13:27:43  -4.29  -3.90  -154.379150    2      1      
iter:   3  13:29:50  -4.62  -3.94  -154.378613    2      1      
iter:   4  13:31:58  -4.90  -4.11  -154.378536    2      1      
iter:   5  13:34:05  -5.73  -4.16  -154.378491    3      1      
iter:   6  13:36:13  -5.46  -4.32  -154.378516    3      1      
iter:   7  13:38:20  -5.86  -4.17  -154.378562    2      1      
iter:   8  13:40:29  -6.01  -4.24  -154.378524    2      1      
iter:   9  13:42:37  -6.45  -4.51  -154.378486    2      1      
iter:  10  13:44:45  -6.20  -4.59  -154.378426    2      1      
iter:  11  13:46:53  -6.01  -4.80  -154.378420    2      1      
iter:  12  13:49:01  -6.97  -4.66  -154.378422    2      1      
iter:  13  13:51:08  -7.19  -4.69  -154.378423    2      1      
iter:  14  13:53:15  -7.38  -4.86  -154.378423    2      1      
iter:  15  13:55:23  -7.27  -5.00  -154.378424    2      1      
iter:  16  13:57:25  -7.11  -5.12  -154.378429    2      1      
iter:  17  13:59:28  -7.68  -5.19  -154.378422    2      1      

Converged after 17 iterations.

Dipole moment: (-7.071279, -15.899650, -0.267520) |e|*Ang

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

Kinetic:       -451.275656
Potential:     +328.167754
External:        +0.000000
XC:             -37.828135
Entropy (-ST):   -0.327702
Local:           +6.721466
--------------------------
Free energy:   -154.542272
Extrapolated:  -154.378422

Fermi level: -4.91838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.66205    0.22209
  0   208     -5.23244    0.21301
  0   209     -5.21713    0.21156
  0   210     -5.19498    0.20907

  1   207     -5.25847    0.43010
  1   208     -5.02814    0.33325
  1   209     -4.96454    0.27262
  1   210     -4.65726    0.03041



Forces in eV/Ang:
  0 Cu   -0.00608    0.00722    0.05044
  1 Cu   -0.04416    0.01086   -0.14937
  2 Cu    0.00901    0.00937   -0.00331
  3 Cu    0.00214   -0.00286   -0.03345
  4 Cu   -0.04367    0.05924   -0.00283
  5 Cu    0.04373   -0.09971   -0.12529
  6 Cu   -0.00106   -0.00293    0.00482
  7 Cu    0.00851   -0.00940    0.01619
  8 Cu    0.07138   -0.05664   -0.00306
  9 Cu   -0.08337    0.09700   -0.12767
 10 Cu    0.00296   -0.00286   -0.01300
 11 Cu   -0.01401    0.01105    0.01246
 12 Cu    0.08421   -0.03182   -0.00748
 13 Cu    0.00931    0.09652    0.01629
 14 Cu   -0.00213   -0.00579    0.00157
 15 Cu   -0.00724   -0.00535   -0.01066
 16 Cu    0.03960    0.06547    0.07215
 17 Cu    0.04533    0.00430   -0.01207
 18 Cu    0.00141   -0.00278   -0.00138
 19 Cu    0.01012   -0.00199    0.04605
 20 Cu   -0.03370    0.01807    0.04004
 21 Cu    0.12037    0.07844   -0.08024
 22 Cu    0.00573    0.00081    0.00386
 23 Cu    0.00333    0.00020   -0.00073
 24 Cu   -0.07734    0.01024    0.00213
 25 Cu    0.06773   -0.00148    0.00558
 26 Cu   -0.00525   -0.01008    0.00341
 27 Cu    0.00718    0.00462    0.01020
 28 Cu    0.00433   -0.00361    0.11401
 29 Cu   -0.01032    0.00290    0.01407
 30 Cu   -0.00094   -0.00365   -0.00570
 31 Cu   -0.01072    0.00312   -0.00904
 32 Cu   -0.03693   -0.07063    0.07839
 33 Cu    0.00381    0.11328   -0.14004
 34 Cu   -0.00956   -0.00192   -0.00946
 35 Cu    0.01445    0.01446   -0.00870
 36 N    -0.01072   -0.00990    0.01117
 37 O     0.11978   -0.01318    0.11507
 38 C     0.15815   -0.05702   -0.05504
 39 N     0.20803   -0.02739   -0.12082
 40 H    -0.05020    0.09084    0.09650
 41 H     0.00105   -0.00319   -0.00876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580613    3.155018   17.586575    ( 0.0000,  0.0000,  0.0000)
  37 O      3.182785    0.881791   20.596755    ( 0.0000,  0.0000,  0.0000)
  38 C      2.089003    0.600412   20.263685    ( 0.0000,  0.0000,  0.0000)
  39 N      0.915164    0.402927   20.012305    ( 0.0000,  0.0000,  0.0000)
  40 H      0.590659   -0.229379   19.284007    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615594    3.142783   18.608564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:42  -3.40   +inf  -154.382865    3      1      
iter:   2  14:14:49  -4.20  -3.69  -154.382759    2      1      
iter:   3  14:16:56  -4.68  -3.80  -154.382412    3      1      
iter:   4  14:19:04  -4.80  -3.93  -154.382079    3      1      
iter:   5  14:21:11  -5.27  -4.09  -154.382055    2      1      
iter:   6  14:23:19  -5.88  -4.09  -154.381987    3      1      
iter:   7  14:25:26  -5.60  -4.33  -154.381945    3      1      
iter:   8  14:27:33  -5.93  -4.31  -154.381885    3      1      
iter:   9  14:29:41  -6.28  -4.56  -154.381885    2      1      
iter:  10  14:31:48  -6.90  -4.61  -154.381895    2      1      
iter:  11  14:33:55  -6.74  -4.65  -154.381918    2      1      
iter:  12  14:36:02  -6.67  -4.60  -154.381945    2      1      
iter:  13  14:38:09  -7.23  -4.66  -154.381941    2      1      
iter:  14  14:40:16  -6.98  -4.73  -154.381903    2      1      
iter:  15  14:42:23  -7.43  -5.04  -154.381898    2      1      

Converged after 15 iterations.

Dipole moment: (-7.053234, -15.893098, -0.266174) |e|*Ang

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

Kinetic:       -451.133660
Potential:     +328.061187
External:        +0.000000
XC:             -37.867376
Entropy (-ST):   -0.327707
Local:           +6.721805
--------------------------
Free energy:   -154.545752
Extrapolated:  -154.381898

Fermi level: -4.91695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.66057    0.22209
  0   208     -5.23087    0.21300
  0   209     -5.21567    0.21155
  0   210     -5.19351    0.20906

  1   207     -5.25706    0.43011
  1   208     -5.02660    0.33316
  1   209     -4.96317    0.27268
  1   210     -4.65581    0.03040



Forces in eV/Ang:
  0 Cu   -0.00606    0.00722    0.05005
  1 Cu   -0.04419    0.01084   -0.14963
  2 Cu    0.00909    0.00945   -0.00357
  3 Cu    0.00222   -0.00285   -0.03250
  4 Cu   -0.04365    0.05924   -0.00321
  5 Cu    0.04369   -0.09969   -0.12556
  6 Cu   -0.00103   -0.00296    0.00446
  7 Cu    0.00869   -0.00944    0.01740
  8 Cu    0.07143   -0.05661   -0.00342
  9 Cu   -0.08337    0.09700   -0.12783
 10 Cu    0.00303   -0.00284   -0.01292
 11 Cu   -0.01375    0.01130    0.01261
 12 Cu    0.08420   -0.03185   -0.00784
 13 Cu    0.00937    0.09648    0.01605
 14 Cu   -0.00211   -0.00587    0.00130
 15 Cu   -0.00735   -0.00566   -0.01115
 16 Cu    0.03957    0.06545    0.07177
 17 Cu    0.04532    0.00431   -0.01231
 18 Cu    0.00130   -0.00266   -0.00191
 19 Cu    0.00844   -0.00318    0.04534
 20 Cu   -0.03375    0.01810    0.03969
 21 Cu    0.12029    0.07849   -0.08055
 22 Cu    0.00575    0.00081    0.00365
 23 Cu    0.00281    0.00055    0.00009
 24 Cu   -0.07734    0.01024    0.00178
 25 Cu    0.06772   -0.00148    0.00529
 26 Cu   -0.00529   -0.01006    0.00298
 27 Cu    0.00711    0.00451    0.01126
 28 Cu    0.00437   -0.00364    0.11367
 29 Cu   -0.01025    0.00286    0.01379
 30 Cu   -0.00090   -0.00365   -0.00605
 31 Cu   -0.00955    0.00250   -0.00992
 32 Cu   -0.03695   -0.07057    0.07798
 33 Cu    0.00384    0.11329   -0.14031
 34 Cu   -0.00966   -0.00209   -0.00981
 35 Cu    0.01458    0.01407   -0.00659
 36 N    -0.00800   -0.00442    0.01504
 37 O     0.14623    0.01585    0.12672
 38 C     0.16858   -0.03755   -0.05115
 39 N     0.16857   -0.01205   -0.13622
 40 H    -0.04488    0.07393    0.07972
 41 H     0.00012   -0.00200   -0.00935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580587    3.154838   17.586577    ( 0.0000,  0.0000,  0.0000)
  37 O      3.188200    0.883610   20.599119    ( 0.0000,  0.0000,  0.0000)
  38 C      2.095327    0.600621   20.264903    ( 0.0000,  0.0000,  0.0000)
  39 N      0.922517    0.403189   20.011369    ( 0.0000,  0.0000,  0.0000)
  40 H      0.594821   -0.231601   19.287761    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615783    3.141730   18.608494    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:58:01  -3.39   +inf  -154.385948    3      1      
iter:   2  15:00:09  -4.20  -3.80  -154.385958    2      1      
iter:   3  15:02:17  -4.64  -3.91  -154.385669    3      1      
iter:   4  15:04:25  -4.85  -4.00  -154.385469    3      1      
iter:   5  15:06:33  -5.35  -4.12  -154.385447    2      1      
iter:   6  15:08:41  -5.83  -4.15  -154.385391    3      1      
iter:   7  15:10:48  -5.75  -4.31  -154.385364    2      1      
iter:   8  15:12:56  -5.93  -4.31  -154.385311    3      1      
iter:   9  15:15:03  -6.41  -4.69  -154.385313    2      1      
iter:  10  15:17:11  -6.65  -4.71  -154.385338    2      1      
iter:  11  15:19:19  -6.62  -4.79  -154.385365    2      1      
iter:  12  15:21:27  -7.10  -4.74  -154.385366    2      1      
iter:  13  15:23:34  -7.31  -4.86  -154.385352    2      1      
iter:  14  15:25:42  -7.16  -4.98  -154.385332    2      1      
iter:  15  15:27:49  -7.77  -5.11  -154.385329    2      1      

Converged after 15 iterations.

Dipole moment: (-7.040284, -15.878236, -0.264617) |e|*Ang

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

Kinetic:       -451.058244
Potential:     +328.005841
External:        +0.000000
XC:             -37.890140
Entropy (-ST):   -0.327716
Local:           +6.721071
--------------------------
Free energy:   -154.549187
Extrapolated:  -154.385329

Fermi level: -4.91565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.65925    0.22209
  0   208     -5.22953    0.21299
  0   209     -5.21445    0.21156
  0   210     -5.19227    0.20907

  1   207     -5.25576    0.43011
  1   208     -5.02524    0.33311
  1   209     -4.96187    0.27268
  1   210     -4.65455    0.03042



Forces in eV/Ang:
  0 Cu   -0.00605    0.00726    0.04901
  1 Cu   -0.04423    0.01078   -0.15004
  2 Cu    0.00888    0.00940   -0.00291
  3 Cu    0.00226   -0.00281   -0.03186
  4 Cu   -0.04364    0.05921   -0.00423
  5 Cu    0.04364   -0.09974   -0.12594
  6 Cu   -0.00097   -0.00298    0.00511
  7 Cu    0.00864   -0.00931    0.01711
  8 Cu    0.07143   -0.05662   -0.00447
  9 Cu   -0.08339    0.09703   -0.12827
 10 Cu    0.00308   -0.00282   -0.01238
 11 Cu   -0.01363    0.01113    0.01291
 12 Cu    0.08419   -0.03183   -0.00889
 13 Cu    0.00936    0.09643    0.01567
 14 Cu   -0.00217   -0.00600    0.00205
 15 Cu   -0.00728   -0.00547   -0.01002
 16 Cu    0.03955    0.06544    0.07080
 17 Cu    0.04529    0.00424   -0.01268
 18 Cu    0.00109   -0.00261   -0.00111
 19 Cu    0.00836   -0.00339    0.04517
 20 Cu   -0.03373    0.01807    0.03866
 21 Cu    0.12022    0.07855   -0.08099
 22 Cu    0.00568    0.00074    0.00430
 23 Cu    0.00280    0.00052    0.00007
 24 Cu   -0.07735    0.01026    0.00070
 25 Cu    0.06778   -0.00147    0.00495
 26 Cu   -0.00504   -0.01011    0.00361
 27 Cu    0.00694    0.00454    0.01115
 28 Cu    0.00437   -0.00366    0.11264
 29 Cu   -0.01016    0.00288    0.01338
 30 Cu   -0.00076   -0.00360   -0.00535
 31 Cu   -0.00962    0.00230   -0.01013
 32 Cu   -0.03697   -0.07058    0.07694
 33 Cu    0.00394    0.11343   -0.14080
 34 Cu   -0.00965   -0.00189   -0.00901
 35 Cu    0.01444    0.01243   -0.00557
 36 N    -0.00588   -0.00313    0.01068
 37 O     0.15327    0.03605    0.12825
 38 C     0.16099   -0.03753   -0.05209
 39 N     0.14138    0.00425   -0.12998
 40 H    -0.03823    0.05219    0.06091
 41 H    -0.00074   -0.00062   -0.00666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580523    3.154750   17.586490    ( 0.0000,  0.0000,  0.0000)
  37 O      3.193491    0.885831   20.601531    ( 0.0000,  0.0000,  0.0000)
  38 C      2.101346    0.600510   20.265967    ( 0.0000,  0.0000,  0.0000)
  39 N      0.929113    0.403299   20.010279    ( 0.0000,  0.0000,  0.0000)
  40 H      0.599286   -0.234528   19.290945    ( 0.0000,  0.0000,  0.0000)
  41 H      2.615938    3.140748   18.608477    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:06  -3.43   +inf  -154.388968    3      1      
iter:   2  15:45:14  -4.25  -3.89  -154.389007    2      1      
iter:   3  15:47:22  -4.60  -3.94  -154.388607    3      1      
iter:   4  15:49:29  -4.93  -4.10  -154.388520    3      1      
iter:   5  15:51:38  -5.56  -4.15  -154.388490    2      1      
iter:   6  15:53:46  -5.69  -4.23  -154.388473    3      1      
iter:   7  15:55:54  -6.26  -4.23  -154.388455    2      1      
iter:   8  15:58:01  -6.01  -4.34  -154.388432    3      1      
iter:   9  16:00:09  -6.66  -4.79  -154.388429    2      1      
iter:  10  16:02:17  -7.16  -4.82  -154.388422    2      1      
iter:  11  16:04:25  -6.40  -4.89  -154.388421    2      1      
iter:  12  16:06:32  -7.42  -4.78  -154.388422    2      1      

Converged after 12 iterations.

Dipole moment: (-7.026460, -15.869719, -0.263186) |e|*Ang

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

Kinetic:       -451.130488
Potential:     +328.068590
External:        +0.000000
XC:             -37.883967
Entropy (-ST):   -0.327717
Local:           +6.721301
--------------------------
Free energy:   -154.552280
Extrapolated:  -154.388422

Fermi level: -4.91454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.65817    0.22209
  0   208     -5.22851    0.21300
  0   209     -5.21339    0.21157
  0   210     -5.19124    0.20908

  1   207     -5.25466    0.43011
  1   208     -5.02412    0.33310
  1   209     -4.96070    0.27263
  1   210     -4.65349    0.03043



Forces in eV/Ang:
  0 Cu   -0.00598    0.00728    0.04761
  1 Cu   -0.04430    0.01057   -0.15037
  2 Cu    0.00810    0.00981   -0.00191
  3 Cu    0.00051   -0.00240   -0.03214
  4 Cu   -0.04365    0.05917   -0.00557
  5 Cu    0.04339   -0.09976   -0.12615
  6 Cu   -0.00063   -0.00311    0.00625
  7 Cu    0.00799   -0.00915    0.01735
  8 Cu    0.07150   -0.05653   -0.00581
  9 Cu   -0.08339    0.09713   -0.12844
 10 Cu    0.00366   -0.00301   -0.01167
 11 Cu   -0.01298    0.00960    0.01150
 12 Cu    0.08413   -0.03187   -0.01019
 13 Cu    0.00938    0.09619    0.01547
 14 Cu   -0.00174   -0.00628    0.00301
 15 Cu   -0.00538   -0.00593   -0.01185
 16 Cu    0.03948    0.06531    0.06941
 17 Cu    0.04526    0.00408   -0.01296
 18 Cu    0.00036   -0.00216    0.00026
 19 Cu    0.00710   -0.00279    0.04403
 20 Cu   -0.03382    0.01810    0.03735
 21 Cu    0.11989    0.07879   -0.08128
 22 Cu    0.00594    0.00060    0.00555
 23 Cu    0.00317    0.00052   -0.00028
 24 Cu   -0.07735    0.01031   -0.00062
 25 Cu    0.06781   -0.00138    0.00473
 26 Cu   -0.00474   -0.01035    0.00480
 27 Cu    0.00682    0.00457    0.01169
 28 Cu    0.00444   -0.00378    0.11128
 29 Cu   -0.00988    0.00283    0.01314
 30 Cu   -0.00042   -0.00388   -0.00408
 31 Cu   -0.00873    0.00216   -0.01071
 32 Cu   -0.03696   -0.07047    0.07558
 33 Cu    0.00419    0.11372   -0.14119
 34 Cu   -0.01046   -0.00145   -0.00781
 35 Cu    0.01370    0.01215   -0.00468
 36 N    -0.00157    0.00062    0.01422
 37 O     0.13882    0.04399    0.12965
 38 C     0.15939   -0.02474   -0.04033
 39 N     0.12195    0.03886   -0.09155
 40 H    -0.02795    0.03407    0.05037
 41 H    -0.00182    0.00082   -0.00982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580481    3.154661   17.586446    ( 0.0000,  0.0000,  0.0000)
  37 O      3.198837    0.888414   20.604077    ( 0.0000,  0.0000,  0.0000)
  38 C      2.107702    0.600765   20.267129    ( 0.0000,  0.0000,  0.0000)
  39 N      0.935802    0.403910   20.009435    ( 0.0000,  0.0000,  0.0000)
  40 H      0.603801   -0.237532   19.294241    ( 0.0000,  0.0000,  0.0000)
  41 H      2.616082    3.139755   18.608421    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:30:22  -3.40   +inf  -154.392536    3      1      
iter:   2  16:32:30  -4.22  -3.70  -154.392332    3      1      
iter:   3  16:34:38  -4.66  -3.78  -154.391759    3      1      
iter:   4  16:36:46  -4.82  -4.02  -154.391604    3      1      
iter:   5  16:38:53  -5.27  -4.02  -154.391587    2      1      
iter:   6  16:41:01  -5.65  -4.04  -154.391484    3      1      
iter:   7  16:43:09  -5.88  -4.34  -154.391485    3      1      
iter:   8  16:45:16  -5.58  -4.50  -154.391574    2      1      
iter:   9  16:47:23  -6.32  -4.53  -154.391560    2      1      
iter:  10  16:49:31  -6.14  -4.55  -154.391460    2      1      
iter:  11  16:51:38  -6.18  -4.81  -154.391444    2      1      
iter:  12  16:53:45  -6.60  -4.76  -154.391444    2      1      
iter:  13  16:55:53  -7.23  -4.79  -154.391447    2      1      
iter:  14  16:58:00  -7.62  -4.90  -154.391448    2      1      

Converged after 14 iterations.

Dipole moment: (-7.018294, -15.850099, -0.261449) |e|*Ang

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

Kinetic:       -451.149974
Potential:     +328.079716
External:        +0.000000
XC:             -37.880835
Entropy (-ST):   -0.327725
Local:           +6.723508
--------------------------
Free energy:   -154.555311
Extrapolated:  -154.391448

Fermi level: -4.91222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.65580    0.22209
  0   208     -5.22589    0.21297
  0   209     -5.21089    0.21155
  0   210     -5.18873    0.20906

  1   207     -5.25239    0.43011
  1   208     -5.02166    0.33298
  1   209     -4.95852    0.27276
  1   210     -4.65109    0.03041



Forces in eV/Ang:
  0 Cu   -0.00599    0.00730    0.04964
  1 Cu   -0.04435    0.01059   -0.14945
  2 Cu    0.00817    0.00973   -0.00269
  3 Cu    0.00017   -0.00231   -0.03272
  4 Cu   -0.04365    0.05915   -0.00351
  5 Cu    0.04339   -0.09974   -0.12515
  6 Cu   -0.00064   -0.00308    0.00535
  7 Cu    0.00810   -0.00943    0.01578
  8 Cu    0.07157   -0.05650   -0.00375
  9 Cu   -0.08334    0.09709   -0.12741
 10 Cu    0.00358   -0.00296   -0.01246
 11 Cu   -0.01297    0.00957    0.00979
 12 Cu    0.08414   -0.03194   -0.00813
 13 Cu    0.00943    0.09616    0.01648
 14 Cu   -0.00178   -0.00648    0.00150
 15 Cu   -0.00549   -0.00610   -0.01348
 16 Cu    0.03946    0.06531    0.07139
 17 Cu    0.04522    0.00412   -0.01207
 18 Cu    0.00022   -0.00198   -0.00132
 19 Cu    0.00559   -0.00364    0.04233
 20 Cu   -0.03386    0.01813    0.03946
 21 Cu    0.11990    0.07879   -0.08027
 22 Cu    0.00590    0.00057    0.00463
 23 Cu    0.00305    0.00054   -0.00194
 24 Cu   -0.07733    0.01033    0.00148
 25 Cu    0.06777   -0.00137    0.00576
 26 Cu   -0.00474   -0.01031    0.00377
 27 Cu    0.00726    0.00454    0.00998
 28 Cu    0.00446   -0.00379    0.11329
 29 Cu   -0.00988    0.00283    0.01414
 30 Cu   -0.00032   -0.00368   -0.00556
 31 Cu   -0.00788    0.00192   -0.01292
 32 Cu   -0.03697   -0.07046    0.07759
 33 Cu    0.00415    0.11373   -0.14027
 34 Cu   -0.01037   -0.00164   -0.00859
 35 Cu    0.01379    0.01266   -0.00523
 36 N     0.00113    0.00050    0.01881
 37 O     0.13920    0.04140    0.14980
 38 C     0.13458   -0.03492   -0.04432
 39 N     0.08686    0.04297   -0.03548
 40 H    -0.00744    0.02989    0.05380
 41 H    -0.00283    0.00208   -0.00984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580406    3.154580   17.586552    ( 0.0000,  0.0000,  0.0000)
  37 O      3.205003    0.892095   20.607782    ( 0.0000,  0.0000,  0.0000)
  38 C      2.115114    0.601236   20.268115    ( 0.0000,  0.0000,  0.0000)
  39 N      0.942561    0.404737   20.008876    ( 0.0000,  0.0000,  0.0000)
  40 H      0.608754   -0.240436   19.298280    ( 0.0000,  0.0000,  0.0000)
  41 H      2.616199    3.138690   18.608323    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:36  -3.30   +inf  -154.395288    3      1      
iter:   2  17:17:44  -4.13  -3.73  -154.395199    3      1      
iter:   3  17:19:52  -4.63  -3.81  -154.394813    3      1      
iter:   4  17:21:59  -4.70  -3.96  -154.394502    3      1      
iter:   5  17:24:07  -5.24  -4.05  -154.394499    3      1      
iter:   6  17:26:15  -5.65  -4.06  -154.394467    3      1      
iter:   7  17:28:22  -5.62  -4.28  -154.394506    3      1      
iter:   8  17:30:31  -5.70  -4.28  -154.394515    3      1      
iter:   9  17:32:38  -6.21  -4.51  -154.394509    2      1      
iter:  10  17:34:46  -6.12  -4.52  -154.394410    2      1      
iter:  11  17:36:53  -6.41  -4.72  -154.394398    2      1      
iter:  12  17:39:01  -6.58  -4.70  -154.394400    2      1      
iter:  13  17:41:08  -6.85  -4.73  -154.394405    2      1      
iter:  14  17:43:16  -7.00  -4.78  -154.394411    2      1      
iter:  15  17:45:23  -7.18  -5.03  -154.394416    2      1      
iter:  16  17:47:25  -7.48  -5.05  -154.394412    2      1      

Converged after 16 iterations.

Dipole moment: (-7.012766, -15.824338, -0.260174) |e|*Ang

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

Kinetic:       -451.330575
Potential:     +328.220745
External:        +0.000000
XC:             -37.848628
Entropy (-ST):   -0.327716
Local:           +6.727904
--------------------------
Free energy:   -154.558270
Extrapolated:  -154.394412

Fermi level: -4.91024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   207     -5.65374    0.22209
  0   208     -5.22368    0.21295
  0   209     -5.20899    0.21156
  0   210     -5.18680    0.20906

  1   207     -5.25039    0.43011
  1   208     -5.01959    0.33291
  1   209     -4.95653    0.27276
  1   210     -4.64911    0.03041



Forces in eV/Ang:
  0 Cu   -0.00606    0.00723    0.05164
  1 Cu   -0.04422    0.01087   -0.14894
  2 Cu    0.00890    0.00897   -0.00271
  3 Cu    0.00148   -0.00307   -0.03319
  4 Cu   -0.04375    0.05927   -0.00154
  5 Cu    0.04381   -0.09977   -0.12486
  6 Cu   -0.00112   -0.00295    0.00504
  7 Cu    0.00843   -0.00943    0.01415
  8 Cu    0.07145   -0.05669   -0.00184
  9 Cu   -0.08345    0.09705   -0.12718
 10 Cu    0.00282   -0.00267   -0.01212
 11 Cu   -0.01387    0.01067    0.00962
 12 Cu    0.08426   -0.03186   -0.00625
 13 Cu    0.00935    0.09658    0.01686
 14 Cu   -0.00227   -0.00608    0.00164
 15 Cu   -0.00716   -0.00565   -0.01291
 16 Cu    0.03962    0.06552    0.07331
 17 Cu    0.04535    0.00427   -0.01168
 18 Cu    0.00139   -0.00251   -0.00163
 19 Cu    0.00696   -0.00412    0.04136
 20 Cu   -0.03371    0.01806    0.04134
 21 Cu    0.12038    0.07848   -0.07997
 22 Cu    0.00559    0.00080    0.00430
 23 Cu    0.00281    0.00051   -0.00302
 24 Cu   -0.07740    0.01027    0.00338
 25 Cu    0.06773   -0.00151    0.00595
 26 Cu   -0.00500   -0.01006    0.00344
 27 Cu    0.00755    0.00434    0.00816
 28 Cu    0.00439   -0.00364    0.11526
 29 Cu   -0.01042    0.00290    0.01449
 30 Cu   -0.00083   -0.00330   -0.00562
 31 Cu   -0.00966    0.00279   -0.01396
 32 Cu   -0.03699   -0.07066    0.07956
 33 Cu    0.00387    0.11333   -0.13977
 34 Cu   -0.00926   -0.00214   -0.00861
 35 Cu    0.01476    0.01069   -0.00552
 36 N     0.00221    0.00038    0.00673
 37 O     0.04340   -0.00082    0.13325
 38 C     0.10453   -0.04043   -0.04425
 39 N     0.10903    0.04812    0.00789
 40 H     0.00548    0.01946    0.04039
 41 H    -0.00377    0.00441   -0.00256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.061819    1.573967   14.275866    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.045568    0.070896   16.313832    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.239520    3.806690   14.224617    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.252785    2.322741   16.317506    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.579564    6.072187   14.232766    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.503060    4.567070   16.308995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.626321    1.573998   14.284045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.673546    0.013838   16.335431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.348890    3.806116   14.276312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.289832    2.241765   16.488912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu     0.033764    6.075878   14.232583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.047742    4.572869   16.318649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.199463    1.577743   14.286131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.252119    0.083244   16.356420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.924740    3.807766   14.258023    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.020122    2.321950   16.550433    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625728    6.038371   14.279745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.671359    4.693564   16.472788    ( 0.0000,  0.0000,  0.0000)
  36 N      2.580324    3.154480   17.586537    ( 0.0000,  0.0000,  0.0000)
  37 O      3.210266    0.895085   20.611467    ( 0.0000,  0.0000,  0.0000)
  38 C      2.122231    0.601370   20.268862    ( 0.0000,  0.0000,  0.0000)
  39 N      0.949500    0.405396   20.008457    ( 0.0000,  0.0000,  0.0000)
  40 H      0.613780   -0.243495   19.302145    ( 0.0000,  0.0000,  0.0000)
  41 H      2.616299    3.137700   18.608299    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:02:50  -3.34   +inf  -154.396720    3      1      
iter:   2  18:04:58  -4.17  -3.75  -154.396673    2      1      
iter:   3  18:07:06  -4.71  -3.92  -154.396509    2      1      
iter:   4  18:09:14  -4.84  -4.06  -154.396285    3      1      
iter:   5  18:11:22  -5.38  -4.18  -154.396281    2      1      
iter:   6  18:13:29  -6.08  -4.23  -154.396263    3      1      
iter:   7  18:15:37  -5.71  -4.35  -154.396289    3      1      
iter:   8  18:17:45  -6.03  -4.24  -154.396224    2      1      
iter:   9  18:19:52  -6.35  -4.76  -154.396220    2      1      
iter:  10  18:21:59  -7.06  -4.77  -154.396227    2      1      
iter:  11  18:24:07  -6.73  -4.83  -154.396234    2      1      
iter:  12  18:26:15  -7.23  -5.00  -154.396233    2      1      
