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

User:   hao@node054.cluster
Date:   Thu Feb 10 14:33:18 2022
Arch:   x86_64
Pid:    70838
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:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

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

Initialize ...

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

Ru-setup:
  name: Ruthenium
  id: 76477906e28f51dc1b29884d53556fe9
  Z: 44
  valence: 16
  core: 28
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz
  cutoffs: 1.23(comp), 2.16(filt), 1.30(core), lmax=2
  valence states:
                energy  radius
    4s(2.00)   -76.255   1.281
    5s(1.00)    -4.126   1.281
    4p(6.00)   -46.371   1.286
    5p(0.00)    -0.913   1.286
    4d(7.00)    -5.146   1.254
    *d          22.066   1.254

  Using partial waves for Ru 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

Reference energy: -3059103.813154

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: 333

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: 6*3+1=19 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: 36*52*184 grid
  Fine grid: 72*104*368 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*104*368 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 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: 89.64 MiB
  Calculator: 835.02 MiB
    Density: 19.17 MiB
      Arrays: 4.17 MiB
      Localized functions: 13.43 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.62 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.89 MiB
    Wavefunctions: 812.23 MiB
      Arrays psit_nG: 650.41 MiB
      Eigensolver: 157.82 MiB
      Projections: 2.14 MiB
      Projectors: 1.86 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

Number of atoms: 74
Number of atomic orbitals: 512
Number of bands in calculation: 414
Bands to converge: occupied states only
Number of valence electrons: 682

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.195709    2.361939   22.709498    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214469    4.003321   22.664332    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:38:29  +0.78   +inf  -643.102569    4      1      
iter:   2  14:42:22  -0.09  -1.01  -600.077344    36     1      
iter:   3  14:46:16  +0.96  -1.07  -1359.186327    35     1      
iter:   4  14:49:54  -0.21  -0.74  -729.214210    35     1      
iter:   5  14:53:36  -0.27  -1.03  -553.288712    37     1      
iter:   6  14:57:18  -0.51  -1.30  -530.470664    36     1      
iter:   7  15:01:00  -0.64  -1.40  -536.998030    35     1      
iter:   8  15:04:41  -0.92  -1.35  -524.309974    4      1      
iter:   9  15:08:21  -1.29  -1.50  -523.741363    3      1      
iter:  10  15:11:36  -1.13  -1.54  -524.710521    4      1      
iter:  11  15:14:52  -1.65  -1.54  -524.537713    3      1      
iter:  12  15:18:09  -1.64  -1.57  -524.791026    4      1      
iter:  13  15:22:06  -1.92  -1.62  -523.346646    4      1      
iter:  14  15:26:04  -1.87  -1.70  -524.641136    4      1      
iter:  15  15:30:00  -1.96  -1.77  -523.217037    4      1      
iter:  16  15:33:57  -2.22  -2.07  -523.042054    3      1      
iter:  17  15:37:52  -2.50  -2.27  -522.797307    3      1      
iter:  18  15:41:48  -2.70  -2.46  -522.763041    3      1      
iter:  19  15:45:43  -2.67  -2.59  -523.307294    3      1      
iter:  20  15:49:38  -3.14  -2.12  -522.730041    3      1      
iter:  21  15:53:20  -3.34  -2.64  -522.718127    3      1      
iter:  22  15:57:03  -3.53  -2.66  -522.720958    3      1      
iter:  23  16:00:45  -3.60  -2.68  -522.712360    3      1      
iter:  24  16:04:28  -3.55  -2.72  -522.709905    3      1      
iter:  25  16:08:11  -3.81  -3.07  -522.703721    3      1      
iter:  26  16:11:44  -3.91  -3.08  -522.708182    3      1      
iter:  27  16:14:57  -3.93  -3.29  -522.712493    2      1      
iter:  28  16:18:10  -4.23  -3.30  -522.710740    3      1      
iter:  29  16:22:00  -4.35  -3.38  -522.708871    2      1      
iter:  30  16:25:55  -4.47  -3.42  -522.715271    2      1      
iter:  31  16:29:51  -4.62  -3.38  -522.710980    2      1      
iter:  32  16:33:48  -4.70  -3.53  -522.711053    2      1      
iter:  33  16:37:43  -4.80  -3.63  -522.711456    3      1      
iter:  34  16:41:37  -4.88  -3.67  -522.709304    2      1      
iter:  35  16:45:30  -5.06  -3.66  -522.707825    2      1      
iter:  36  16:49:22  -5.38  -3.76  -522.709738    2      1      
iter:  37  16:53:16  -5.50  -3.99  -522.708406    2      1      
iter:  38  16:57:09  -5.68  -3.99  -522.708410    2      1      
iter:  39  17:01:01  -5.88  -4.05  -522.708825    2      1      
iter:  40  17:04:41  -6.01  -4.17  -522.708949    2      1      
iter:  41  17:08:24  -5.96  -4.23  -522.708811    2      1      
iter:  42  17:12:07  -6.26  -4.13  -522.708909    2      1      
iter:  43  17:15:50  -6.49  -4.43  -522.709076    2      1      
iter:  44  17:19:32  -6.76  -4.38  -522.708141    2      1      
iter:  45  17:23:11  -6.84  -4.20  -522.708963    2      1      
iter:  46  17:26:46  -6.94  -4.46  -522.708933    2      1      
iter:  47  17:30:05  -7.25  -4.52  -522.708807    2      1      
iter:  48  17:33:11  -7.34  -4.62  -522.708747    2      1      
iter:  49  17:36:09  -7.70  -4.74  -522.708741    2      1      

Converged after 49 iterations.

Dipole moment: (-54.128252, -37.385325, -0.316506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +311.316611
Potential:     -476.948662
External:        +0.000000
XC:            -372.329246
Entropy (-ST):   -1.893344
Local:          +16.199228
--------------------------
Free energy:   -523.655413
Extrapolated:  -522.708741

Fermi level: -6.11863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17721    0.14276
  0   340     -6.12848    0.11658
  0   341     -6.09969    0.10062
  0   342     -6.06116    0.08003

  1   339     -6.20263    0.31043
  1   340     -6.13927    0.24507
  1   341     -6.09513    0.19623
  1   342     -6.08079    0.18067



Forces in eV/Ang:
  0 O     0.00005   -0.02093    2.01325
  1 Ru   -0.00035    0.00049   -2.40579
  2 Ru   -0.00001   -0.01071    1.47750
  3 O    -1.15974    0.00445   -0.56807
  4 O     1.15994    0.00438   -0.56803
  5 O    -0.00013   -0.00607   -0.16725
  6 O     0.00002   -0.02173    0.36753
  7 Ru    0.00009   -0.00882   -0.12798
  8 Ru    0.00037   -0.06544    0.23660
  9 O    -0.78318    0.00548    0.05919
 10 O     0.78294    0.00580    0.05907
 11 O    -0.00018   -0.01474   -0.09256
 12 O     0.00034    0.00104    0.08223
 13 Ru   -0.00130   -0.28978   -0.03371
 14 Ru    0.00147    0.02096    0.02305
 15 O    -0.01283    0.00253    0.00474
 16 O     0.01185    0.00331    0.00510
 17 O    -0.00465    0.45518   -0.44720
 18 O    -0.00100   -0.10922   -0.08001
 19 Ru    0.00622    0.12627    0.20169
 20 Ru    0.03634    0.01520    1.83048
 21 O    -0.18822    0.33407    0.10498
 22 O     0.18868    0.32469    0.10828
 23 O     0.00033    0.00698   -0.22077
 24 O    -0.00009   -0.00021    1.99133
 25 Ru    0.00015    0.02172   -2.41110
 26 Ru   -0.00000    0.00265    1.50451
 27 O    -1.20835   -0.00353   -0.58943
 28 O     1.20827   -0.00349   -0.58947
 29 O     0.00000   -0.00805   -0.25425
 30 O    -0.00004    0.00772    0.36029
 31 Ru   -0.00004    0.01707   -0.16157
 32 Ru   -0.00009   -0.00737    0.26793
 33 O    -0.85040   -0.00441    0.02233
 34 O     0.85047   -0.00431    0.02258
 35 O    -0.00033   -0.01516   -0.13337
 36 O     0.00015   -0.07320    0.01197
 37 Ru   -0.00126    0.19215   -0.70086
 38 Ru    0.00169   -0.02799    0.02056
 39 O    -0.00183    0.01106   -0.02191
 40 O     0.00283    0.00845   -0.02206
 41 O     0.00825   -0.45962   -0.72019
 42 O    -0.00245    0.07982   -0.06716
 43 Ru    0.00619   -0.00321    0.10238
 44 Ru   -0.05175    0.36916    3.56329
 45 O     2.53189   -0.52036   -2.89246
 46 O    -2.54617   -0.46442   -2.92556
 47 O    -0.00121   -0.03112   -0.22843
 48 O    -0.00002    0.02185    2.02979
 49 Ru    0.00047   -0.01993   -2.42143
 50 Ru   -0.00000    0.00761    1.49164
 51 O    -1.21591   -0.00063   -0.59286
 52 O     1.21571   -0.00071   -0.59292
 53 O    -0.00007    0.00739   -0.18276
 54 O     0.00002    0.01217    0.36204
 55 Ru   -0.00022   -0.00633   -0.17319
 56 Ru    0.00025    0.08634    0.25635
 57 O    -0.86318   -0.00461    0.03761
 58 O     0.86358   -0.00418    0.03823
 59 O    -0.00015    0.02682   -0.13448
 60 O     0.00017    0.01131   -0.28554
 61 Ru    0.00131    0.09360    0.02944
 62 Ru    0.00134   -0.00917    0.01675
 63 O    -0.02219   -0.00398    0.00358
 64 O     0.02376   -0.00297    0.00338
 65 O     0.00121   -0.04708    0.15410
 66 O    -0.00153    0.04102   -0.04528
 67 Ru    0.00050   -0.06142    0.23358
 68 Ru   -0.00470   -0.18465    0.04312
 69 O     0.09890   -0.01129   -0.12955
 70 O    -0.09955   -0.02171   -0.13158
 71 O    -0.00129   -0.00395   -0.19334
 72 N     0.01928    5.96424    0.70432
 73 N    -0.06194   -5.82959    1.58734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194633    2.389274   22.692688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213044    3.998229   22.634421    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:45:30  -2.57   +inf  -523.824645    3      1      
iter:   2  17:49:21  -1.86  -2.14  -554.139638    33     1      
iter:   3  17:53:13  -2.10  -1.40  -525.246503    3      1      
iter:   4  17:57:05  -2.81  -1.96  -522.990088    4      1      
iter:   5  18:00:57  -3.38  -2.65  -522.857905    3      1      
iter:   6  18:04:51  -3.85  -3.00  -522.870320    3      1      
iter:   7  18:08:45  -4.36  -3.08  -522.852012    3      1      
iter:   8  18:12:37  -4.37  -3.21  -522.847025    3      1      
iter:   9  18:16:28  -4.57  -3.07  -522.848579    3      1      
iter:  10  18:20:18  -4.97  -3.37  -522.847619    3      1      
iter:  11  18:23:57  -5.04  -3.55  -522.843681    2      1      
iter:  12  18:27:31  -4.70  -3.48  -522.852911    3      1      
iter:  13  18:31:07  -4.91  -3.32  -522.849223    3      1      
iter:  14  18:34:43  -5.13  -3.47  -522.845678    3      1      
iter:  15  18:38:08  -5.38  -3.79  -522.845792    2      1      
iter:  16  18:41:29  -5.49  -3.80  -522.845170    2      1      
iter:  17  18:44:49  -5.74  -4.02  -522.843245    2      1      
iter:  18  18:48:02  -6.33  -4.20  -522.844342    2      1      
iter:  19  18:51:02  -6.55  -4.27  -522.844328    2      1      
iter:  20  18:54:02  -6.60  -4.23  -522.843318    2      1      
iter:  21  18:57:10  -6.69  -4.18  -522.843572    2      1      
iter:  22  19:00:38  -6.57  -4.42  -522.844011    2      1      
iter:  23  19:04:08  -6.92  -4.74  -522.843542    2      1      
iter:  24  19:07:35  -7.18  -4.45  -522.843931    2      1      
iter:  25  19:11:03  -7.25  -4.83  -522.844114    2      1      
iter:  26  19:14:31  -7.77  -4.65  -522.843910    2      1      

Converged after 26 iterations.

Dipole moment: (-54.126376, -37.398708, -0.293243) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +313.882703
Potential:     -478.991284
External:        +0.000000
XC:            -372.969500
Entropy (-ST):   -1.884519
Local:          +16.176429
--------------------------
Free energy:   -523.786169
Extrapolated:  -522.843910

Fermi level: -6.09759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15810    0.14374
  0   340     -6.10788    0.11682
  0   341     -6.07922    0.10093
  0   342     -6.04069    0.08032

  1   339     -6.18288    0.31163
  1   340     -6.11851    0.24538
  1   341     -6.07377    0.19588
  1   342     -6.06150    0.18255



Forces in eV/Ang:
  0 O     0.00005   -0.02085    2.00752
  1 Ru   -0.00034    0.00071   -2.40588
  2 Ru    0.00000   -0.01037    1.47740
  3 O    -1.15779    0.00454   -0.56763
  4 O     1.15799    0.00445   -0.56759
  5 O    -0.00011   -0.00542   -0.16189
  6 O     0.00000   -0.02133    0.36505
  7 Ru    0.00013   -0.00795   -0.12882
  8 Ru    0.00035   -0.06553    0.23423
  9 O    -0.78028    0.00537    0.05824
 10 O     0.78002    0.00568    0.05813
 11 O    -0.00014   -0.01475   -0.08863
 12 O     0.00046    0.00363    0.08077
 13 Ru   -0.00159   -0.30145   -0.02404
 14 Ru    0.00142    0.01890    0.02227
 15 O    -0.01113    0.00256    0.00428
 16 O     0.01008    0.00344    0.00464
 17 O    -0.00497    0.44673   -0.40374
 18 O    -0.00114   -0.11102   -0.08227
 19 Ru    0.00640    0.11865    0.19148
 20 Ru    0.03942   -0.06899    1.59106
 21 O    -0.18857    0.33769    0.10732
 22 O     0.18864    0.32793    0.11000
 23 O     0.00028    0.00831   -0.20447
 24 O    -0.00008   -0.00020    1.98596
 25 Ru    0.00014    0.02136   -2.41137
 26 Ru   -0.00001    0.00214    1.50444
 27 O    -1.20663   -0.00363   -0.58894
 28 O     1.20655   -0.00359   -0.58899
 29 O     0.00001   -0.00890   -0.24910
 30 O    -0.00002    0.00733    0.35771
 31 Ru   -0.00004    0.01672   -0.16246
 32 Ru   -0.00007   -0.00645    0.26543
 33 O    -0.84788   -0.00449    0.02150
 34 O     0.84797   -0.00438    0.02174
 35 O    -0.00032   -0.01505   -0.13030
 36 O     0.00022   -0.07899    0.00822
 37 Ru   -0.00131    0.20908   -0.69610
 38 Ru    0.00164   -0.02722    0.02092
 39 O    -0.00156    0.01174   -0.02464
 40 O     0.00263    0.00917   -0.02469
 41 O     0.00819   -0.49928   -0.72699
 42 O    -0.00261    0.08234   -0.06972
 43 Ru    0.00776    0.00393    0.07744
 44 Ru   -0.04939    0.56935    3.33885
 45 O     2.67320   -0.56079   -3.04113
 46 O    -2.69794   -0.50482   -3.08275
 47 O    -0.00071   -0.03468   -0.21564
 48 O    -0.00002    0.02181    2.02466
 49 Ru    0.00046   -0.01986   -2.42155
 50 Ru   -0.00001    0.00777    1.49168
 51 O    -1.21413   -0.00059   -0.59253
 52 O     1.21393   -0.00067   -0.59261
 53 O    -0.00009    0.00760   -0.17962
 54 O     0.00001    0.01209    0.35962
 55 Ru   -0.00022   -0.00676   -0.17378
 56 Ru    0.00029    0.08539    0.24999
 57 O    -0.86041   -0.00430    0.03663
 58 O     0.86081   -0.00387    0.03728
 59 O    -0.00012    0.02679   -0.13038
 60 O     0.00041    0.00980   -0.28438
 61 Ru    0.00040    0.10550    0.03658
 62 Ru    0.00125   -0.00795    0.01486
 63 O    -0.02041   -0.00451    0.00229
 64 O     0.02195   -0.00368    0.00215
 65 O     0.00130   -0.04397    0.16424
 66 O    -0.00153    0.04094   -0.04560
 67 Ru    0.00070   -0.05825    0.21953
 68 Ru   -0.00497   -0.18020    0.03983
 69 O     0.11064   -0.00354   -0.13979
 70 O    -0.11171   -0.01303   -0.14194
 71 O    -0.00131   -0.00282   -0.18625
 72 N     0.08313    6.33268    0.91482
 73 N    -0.03753   -6.21613    2.04709

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu     N Ru            
            O   ON    O           
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194061    2.423557   22.672088    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211591    3.993197   22.598716    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:24:34  -2.43   +inf  -524.811813    3      1      
iter:   2  19:28:25  -1.58  -2.00  -581.849656    33     1      
iter:   3  19:32:18  -1.86  -1.27  -525.395025    37     1      
iter:   4  19:36:04  -2.62  -1.95  -523.193896    35     1      
iter:   5  19:39:38  -3.29  -2.52  -523.049950    3      1      
iter:   6  19:43:18  -3.72  -2.94  -523.044184    3      1      
iter:   7  19:47:00  -3.98  -2.94  -523.011988    3      1      
iter:   8  19:50:42  -4.26  -2.96  -523.006532    2      1      
iter:   9  19:54:23  -4.46  -3.00  -523.030589    3      1      
iter:  10  19:58:04  -4.49  -2.99  -523.002869    3      1      
iter:  11  20:01:20  -4.64  -3.09  -523.000286    2      1      
iter:  12  20:04:31  -4.45  -3.26  -523.011913    3      1      
iter:  13  20:07:58  -4.94  -3.23  -523.003326    3      1      
iter:  14  20:11:45  -5.05  -3.52  -523.001307    3      1      
iter:  15  20:15:19  -4.80  -3.72  -523.003035    2      1      
iter:  16  20:18:49  -5.20  -3.63  -522.998896    2      1      
iter:  17  20:22:19  -5.49  -3.92  -522.999900    2      1      
iter:  18  20:25:50  -5.94  -4.14  -523.000413    2      1      
iter:  19  20:29:18  -6.11  -4.08  -522.999871    2      1      
iter:  20  20:32:46  -6.23  -4.20  -522.998605    2      1      
iter:  21  20:36:14  -6.54  -4.00  -522.999735    2      1      
iter:  22  20:39:42  -6.81  -4.48  -522.999578    2      1      
iter:  23  20:43:10  -6.86  -4.61  -522.999316    2      1      
iter:  24  20:46:31  -7.04  -4.60  -522.999604    2      1      
iter:  25  20:49:49  -7.39  -4.74  -522.999576    2      1      
iter:  26  20:53:08  -7.70  -4.82  -522.999365    2      1      

Converged after 26 iterations.

Dipole moment: (-54.123842, -37.414677, -0.265214) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +316.367897
Potential:     -480.854221
External:        +0.000000
XC:            -373.747632
Entropy (-ST):   -1.873080
Local:          +16.171131
--------------------------
Free energy:   -523.935905
Extrapolated:  -522.999365

Fermi level: -6.07262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13447    0.14442
  0   340     -6.08322    0.11699
  0   341     -6.05498    0.10134
  0   342     -6.01679    0.08088

  1   339     -6.15929    0.31292
  1   340     -6.09399    0.24588
  1   341     -6.04853    0.19558
  1   342     -6.03871    0.18490



Forces in eV/Ang:
  0 O     0.00006   -0.02077    2.00704
  1 Ru   -0.00032    0.00072   -2.40583
  2 Ru   -0.00000   -0.01004    1.47889
  3 O    -1.15761    0.00444   -0.56755
  4 O     1.15780    0.00437   -0.56752
  5 O    -0.00010   -0.00479   -0.16130
  6 O     0.00000   -0.02089    0.36483
  7 Ru    0.00016   -0.00721   -0.13000
  8 Ru    0.00030   -0.06579    0.23255
  9 O    -0.78000    0.00503    0.05888
 10 O     0.77973    0.00534    0.05881
 11 O    -0.00012   -0.01509   -0.08608
 12 O     0.00056    0.00616    0.08134
 13 Ru   -0.00165   -0.31179   -0.01478
 14 Ru    0.00134    0.01628    0.02117
 15 O    -0.01141    0.00247    0.00321
 16 O     0.01035    0.00340    0.00362
 17 O    -0.00491    0.43108   -0.35360
 18 O    -0.00125   -0.11307   -0.08270
 19 Ru    0.00628    0.10831    0.17906
 20 Ru    0.04120   -0.16667    1.30912
 21 O    -0.18966    0.33978    0.11283
 22 O     0.18950    0.33052    0.11493
 23 O     0.00021    0.00916   -0.18310
 24 O    -0.00006    0.00006    1.98579
 25 Ru    0.00012    0.02116   -2.41152
 26 Ru   -0.00002    0.00189    1.50608
 27 O    -1.20672   -0.00360   -0.58890
 28 O     1.20664   -0.00356   -0.58897
 29 O     0.00002   -0.00957   -0.24865
 30 O    -0.00002    0.00699    0.35720
 31 Ru   -0.00005    0.01652   -0.16398
 32 Ru   -0.00003   -0.00522    0.26349
 33 O    -0.84790   -0.00447    0.02191
 34 O     0.84800   -0.00438    0.02214
 35 O    -0.00028   -0.01471   -0.12892
 36 O     0.00026   -0.08492    0.00684
 37 Ru   -0.00123    0.22947   -0.68500
 38 Ru    0.00158   -0.02611    0.02166
 39 O    -0.00369    0.01280   -0.02725
 40 O     0.00484    0.01038   -0.02722
 41 O     0.00774   -0.54254   -0.74389
 42 O    -0.00271    0.08558   -0.07029
 43 Ru    0.00869    0.01291    0.04122
 44 Ru   -0.04438    0.83531    3.03313
 45 O     2.85948   -0.61148   -3.23297
 46 O    -2.89445   -0.55761   -3.28280
 47 O    -0.00043   -0.03761   -0.19723
 48 O    -0.00002    0.02154    2.02478
 49 Ru    0.00044   -0.01975   -2.42183
 50 Ru   -0.00001    0.00768    1.49352
 51 O    -1.21407   -0.00051   -0.59256
 52 O     1.21389   -0.00059   -0.59266
 53 O    -0.00010    0.00768   -0.18205
 54 O     0.00001    0.01196    0.35936
 55 Ru   -0.00021   -0.00722   -0.17488
 56 Ru    0.00034    0.08431    0.24385
 57 O    -0.86019   -0.00383    0.03715
 58 O     0.86058   -0.00341    0.03780
 59 O    -0.00011    0.02685   -0.12728
 60 O     0.00063    0.00743   -0.27688
 61 Ru   -0.00063    0.11670    0.04369
 62 Ru    0.00116   -0.00648    0.01250
 63 O    -0.02075   -0.00527    0.00054
 64 O     0.02222   -0.00467    0.00042
 65 O     0.00138   -0.04023    0.16947
 66 O    -0.00156    0.04035   -0.04493
 67 Ru    0.00074   -0.05430    0.20199
 68 Ru   -0.00504   -0.17680    0.02969
 69 O     0.12430    0.01007   -0.15147
 70 O    -0.12576    0.00202   -0.15363
 71 O    -0.00130   -0.00179   -0.17598
 72 N     0.08170    6.68889    1.26959
 73 N    -0.04736   -6.65185    2.68645

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu     N Ru            
            O   ON    O           
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   O     O         
        O Ru       Ru             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194795    2.418263   22.681511    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212287    3.992736   22.615755    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:02:31  -3.36   +inf  -523.057660    3      1      
iter:   2  21:06:11  -3.26  -2.77  -524.283069    3      1      
iter:   3  21:09:52  -3.36  -2.07  -523.261326    3      1      
iter:   4  21:13:32  -3.72  -2.33  -523.035506    3      1      
iter:   5  21:17:11  -4.35  -2.96  -523.023082    3      1      
iter:   6  21:20:42  -4.74  -3.69  -523.025669    2      1      
iter:   7  21:23:55  -5.19  -3.63  -523.024992    2      1      
iter:   8  21:27:08  -5.42  -3.68  -523.023598    2      1      
iter:   9  21:30:43  -5.51  -3.79  -523.021216    2      1      
iter:  10  21:34:29  -5.94  -4.22  -523.023908    2      1      
iter:  11  21:38:16  -5.74  -3.75  -523.020255    2      1      
iter:  12  21:42:02  -6.02  -4.08  -523.020643    2      1      
iter:  13  21:45:48  -6.32  -4.28  -523.020915    2      1      
iter:  14  21:49:17  -6.55  -4.46  -523.021035    2      1      
iter:  15  21:52:46  -6.80  -4.69  -523.020848    2      1      
iter:  16  21:56:14  -7.02  -4.54  -523.021328    2      1      
iter:  17  21:59:43  -7.35  -4.68  -523.020966    2      1      
iter:  18  22:03:12  -7.39  -4.70  -523.021101    2      1      
iter:  19  22:06:38  -7.47  -4.68  -523.021109    2      1      

Converged after 19 iterations.

Dipole moment: (-54.124946, -37.410033, -0.275222) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +315.005329
Potential:     -479.819591
External:        +0.000000
XC:            -373.456826
Entropy (-ST):   -1.873477
Local:          +16.186718
--------------------------
Free energy:   -523.957847
Extrapolated:  -523.021109

Fermi level: -6.08126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.14227    0.14399
  0   340     -6.09120    0.11663
  0   341     -6.06317    0.10109
  0   342     -6.02704    0.08171

  1   339     -6.16803    0.31301
  1   340     -6.10273    0.24598
  1   341     -6.05725    0.19567
  1   342     -6.04740    0.18495



Forces in eV/Ang:
  0 O     0.00005   -0.02077    2.00755
  1 Ru   -0.00032   -0.00001   -2.40579
  2 Ru   -0.00000   -0.01035    1.48013
  3 O    -1.15969    0.00433   -0.56669
  4 O     1.15987    0.00426   -0.56666
  5 O    -0.00010   -0.00472   -0.16282
  6 O     0.00000   -0.02083    0.36486
  7 Ru    0.00014   -0.00741   -0.13074
  8 Ru    0.00030   -0.06554    0.23184
  9 O    -0.78066    0.00496    0.05829
 10 O     0.78040    0.00526    0.05822
 11 O    -0.00014   -0.01519   -0.08826
 12 O     0.00047    0.00320    0.08119
 13 Ru   -0.00140   -0.30409   -0.01062
 14 Ru    0.00137    0.01652    0.02416
 15 O    -0.01208    0.00248    0.00393
 16 O     0.01111    0.00334    0.00434
 17 O    -0.00458    0.42225   -0.36239
 18 O    -0.00127   -0.10954   -0.08147
 19 Ru    0.00608    0.10921    0.18849
 20 Ru    0.03733   -0.09937    1.38813
 21 O    -0.18944    0.33753    0.11062
 22 O     0.18955    0.32894    0.11299
 23 O     0.00034    0.00568   -0.19467
 24 O    -0.00008   -0.00003    1.98625
 25 Ru    0.00013    0.02123   -2.41133
 26 Ru   -0.00001    0.00217    1.50732
 27 O    -1.20894   -0.00362   -0.58806
 28 O     1.20887   -0.00358   -0.58811
 29 O     0.00001   -0.00956   -0.25047
 30 O    -0.00002    0.00689    0.35736
 31 Ru   -0.00004    0.01661   -0.16489
 32 Ru   -0.00003   -0.00603    0.26282
 33 O    -0.84845   -0.00439    0.02122
 34 O     0.84855   -0.00430    0.02146
 35 O    -0.00029   -0.01468   -0.13060
 36 O     0.00022   -0.08211    0.00789
 37 Ru   -0.00115    0.22582   -0.67058
 38 Ru    0.00160   -0.02514    0.02397
 39 O    -0.00404    0.01234   -0.02582
 40 O     0.00512    0.00993   -0.02582
 41 O     0.00744   -0.50941   -0.73180
 42 O    -0.00263    0.08226   -0.06864
 43 Ru    0.00788    0.01127    0.05930
 44 Ru   -0.04466    0.69547    3.13363
 45 O     2.76022   -0.58219   -3.17518
 46 O    -2.78816   -0.52948   -3.21932
 47 O    -0.00059   -0.03205   -0.20931
 48 O    -0.00002    0.02160    2.02439
 49 Ru    0.00044   -0.01910   -2.42171
 50 Ru   -0.00001    0.00769    1.49456
 51 O    -1.21608   -0.00038   -0.59166
 52 O     1.21591   -0.00046   -0.59175
 53 O    -0.00009    0.00772   -0.18315
 54 O     0.00001    0.01200    0.35951
 55 Ru   -0.00020   -0.00707   -0.17564
 56 Ru    0.00032    0.08449    0.24381
 57 O    -0.86073   -0.00388    0.03661
 58 O     0.86111   -0.00347    0.03725
 59 O    -0.00012    0.02678   -0.12927
 60 O     0.00049    0.01029   -0.27427
 61 Ru   -0.00014    0.10516    0.04771
 62 Ru    0.00122   -0.00691    0.01529
 63 O    -0.02110   -0.00518    0.00185
 64 O     0.02253   -0.00450    0.00171
 65 O     0.00129   -0.04291    0.16993
 66 O    -0.00153    0.03925   -0.04437
 67 Ru    0.00071   -0.05754    0.21253
 68 Ru   -0.00479   -0.17766    0.03537
 69 O     0.11749    0.00522   -0.15014
 70 O    -0.11870   -0.00315   -0.15205
 71 O    -0.00128   -0.00152   -0.18016
 72 N     0.10652    6.86083    1.11083
 73 N    -0.01097   -6.74249    2.44392

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.196738    2.403171   22.703657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214925    3.991256   22.655641    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:15:54  -2.56   +inf  -523.699439    4      1      
iter:   2  22:19:33  -2.01  -2.16  -551.754053    3      1      
iter:   3  22:23:14  -2.22  -1.40  -523.247134    3      1      
iter:   4  22:26:52  -3.00  -2.38  -523.393914    4      1      
iter:   5  22:30:31  -3.40  -2.36  -523.054065    3      1      
iter:   6  22:34:10  -3.84  -3.17  -523.047667    2      1      
iter:   7  22:37:48  -4.24  -3.12  -523.057141    2      1      
iter:   8  22:41:12  -4.47  -3.22  -523.063720    2      1      
iter:   9  22:44:23  -4.97  -3.07  -523.050219    3      1      
iter:  10  22:47:36  -4.95  -3.38  -523.047402    3      1      
iter:  11  22:51:22  -4.82  -3.47  -523.043912    3      1      
iter:  12  22:55:04  -5.01  -3.53  -523.041316    3      1      
iter:  13  22:58:46  -5.21  -3.61  -523.038619    3      1      
iter:  14  23:02:27  -5.52  -3.71  -523.046819    3      1      
iter:  15  23:06:09  -5.42  -3.44  -523.039271    3      1      
iter:  16  23:09:51  -5.60  -4.05  -523.039027    2      1      
iter:  17  23:13:18  -5.91  -4.00  -523.039964    2      1      
iter:  18  23:16:45  -6.20  -4.24  -523.040445    2      1      
iter:  19  23:20:11  -6.41  -4.24  -523.039523    2      1      
iter:  20  23:23:36  -6.47  -4.11  -523.040888    2      1      
iter:  21  23:26:51  -6.66  -4.45  -523.040816    2      1      
iter:  22  23:30:09  -6.89  -4.54  -523.040814    2      1      
iter:  23  23:33:27  -7.17  -4.62  -523.041059    2      1      
iter:  24  23:36:44  -7.33  -4.39  -523.040556    2      1      
iter:  25  23:40:02  -7.35  -4.54  -523.040380    2      1      
iter:  26  23:43:18  -7.57  -4.51  -523.040757    2      1      

Converged after 26 iterations.

Dipole moment: (-54.126928, -37.398150, -0.298580) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +312.312930
Potential:     -477.805631
External:        +0.000000
XC:            -372.809934
Entropy (-ST):   -1.875117
Local:          +16.199437
--------------------------
Free energy:   -523.978315
Extrapolated:  -523.040757

Fermi level: -6.10213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16065    0.14272
  0   340     -6.11033    0.11566
  0   341     -6.08292    0.10047
  0   342     -6.05107    0.08334

  1   339     -6.18880    0.31291
  1   340     -6.12425    0.24670
  1   341     -6.07807    0.19562
  1   342     -6.06813    0.18480



Forces in eV/Ang:
  0 O     0.00005   -0.02041    2.01221
  1 Ru   -0.00033   -0.00090   -2.40368
  2 Ru   -0.00000   -0.01044    1.47459
  3 O    -1.15841    0.00425   -0.56758
  4 O     1.15859    0.00417   -0.56753
  5 O    -0.00011   -0.00447   -0.16227
  6 O     0.00001   -0.02082    0.36314
  7 Ru    0.00010   -0.00728   -0.12904
  8 Ru    0.00030   -0.06464    0.23403
  9 O    -0.78030    0.00499    0.05939
 10 O     0.78007    0.00527    0.05928
 11 O    -0.00021   -0.01530   -0.08879
 12 O     0.00022   -0.00123    0.07910
 13 Ru   -0.00061   -0.28733   -0.00678
 14 Ru    0.00150    0.01743    0.02523
 15 O    -0.01256    0.00237    0.00312
 16 O     0.01172    0.00306    0.00346
 17 O    -0.00377    0.40531   -0.38567
 18 O    -0.00103   -0.10242   -0.08366
 19 Ru    0.00559    0.11202    0.20585
 20 Ru    0.03188    0.02384    1.53057
 21 O    -0.19047    0.33116    0.11060
 22 O     0.19122    0.32382    0.11372
 23 O     0.00021    0.00177   -0.20652
 24 O    -0.00011   -0.00067    1.99074
 25 Ru    0.00014    0.02113   -2.40977
 26 Ru   -0.00000    0.00203    1.50171
 27 O    -1.20796   -0.00369   -0.58901
 28 O     1.20790   -0.00365   -0.58902
 29 O    -0.00000   -0.00968   -0.25038
 30 O    -0.00002    0.00668    0.35604
 31 Ru   -0.00004    0.01669   -0.16360
 32 Ru   -0.00003   -0.00815    0.26527
 33 O    -0.84785   -0.00429    0.02220
 34 O     0.84793   -0.00418    0.02245
 35 O    -0.00032   -0.01450   -0.13002
 36 O     0.00012   -0.07592    0.00745
 37 Ru   -0.00089    0.21467   -0.64348
 38 Ru    0.00165   -0.02395    0.02288
 39 O    -0.00332    0.01142   -0.02549
 40 O     0.00423    0.00898   -0.02570
 41 O     0.00694   -0.43960   -0.69909
 42 O    -0.00235    0.07477   -0.06999
 43 Ru    0.00539    0.00645    0.09954
 44 Ru   -0.04690    0.42735    3.25488
 45 O     2.53782   -0.52292   -3.02504
 46 O    -2.54791   -0.46946   -3.05157
 47 O    -0.00110   -0.02467   -0.21920
 48 O    -0.00001    0.02186    2.02743
 49 Ru    0.00044   -0.01814   -2.41916
 50 Ru   -0.00001    0.00791    1.48811
 51 O    -1.21466   -0.00024   -0.59248
 52 O     1.21448   -0.00031   -0.59255
 53 O    -0.00008    0.00789   -0.18163
 54 O     0.00001    0.01219    0.35828
 55 Ru   -0.00021   -0.00724   -0.17386
 56 Ru    0.00026    0.08492    0.24719
 57 O    -0.86026   -0.00413    0.03785
 58 O     0.86064   -0.00373    0.03844
 59 O    -0.00017    0.02645   -0.12914
 60 O     0.00003    0.01513   -0.26915
 61 Ru    0.00124    0.08364    0.04951
 62 Ru    0.00141   -0.00735    0.01520
 63 O    -0.02082   -0.00495    0.00194
 64 O     0.02226   -0.00402    0.00171
 65 O     0.00108   -0.04770    0.16229
 66 O    -0.00143    0.03811   -0.04693
 67 Ru    0.00053   -0.06424    0.23334
 68 Ru   -0.00413   -0.17825    0.04854
 69 O     0.10108   -0.00225   -0.13716
 70 O    -0.10178   -0.01224   -0.13847
 71 O    -0.00123   -0.00143   -0.18006
 72 N     0.10639    6.90173    0.97695
 73 N    -0.08888   -6.85799    2.05364

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.200758    2.385956   22.726402    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217717    3.990492   22.695536    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:51:36  -2.51   +inf  -524.330523    4      1      
iter:   2  23:54:47  -1.65  -2.01  -586.154945    4      1      
iter:   3  23:57:58  -1.97  -1.26  -523.473991    3      1      
iter:   4  00:01:09  -2.64  -2.33  -523.158020    3      1      
iter:   5  00:04:22  -3.09  -2.45  -523.114018    3      1      
iter:   6  00:07:35  -3.60  -2.63  -523.030326    3      1      
iter:   7  00:10:49  -4.12  -3.13  -523.027922    3      1      
iter:   8  00:14:29  -4.28  -3.26  -523.041134    2      1      
iter:   9  00:18:19  -4.48  -3.04  -523.016980    3      1      
iter:  10  00:22:08  -4.67  -3.22  -523.026926    3      1      
iter:  11  00:25:56  -4.84  -3.27  -523.020569    3      1      
iter:  12  00:29:43  -4.90  -3.41  -523.016214    3      1      
iter:  13  00:33:32  -5.03  -3.42  -523.013296    3      1      
iter:  14  00:37:21  -5.23  -3.79  -523.015254    2      1      
iter:  15  00:41:07  -5.32  -3.84  -523.012715    2      1      
iter:  16  00:44:48  -5.74  -3.96  -523.014301    2      1      
iter:  17  00:48:22  -5.81  -4.12  -523.013753    2      1      
iter:  18  00:51:47  -6.23  -4.26  -523.014224    2      1      
iter:  19  00:55:11  -6.39  -4.32  -523.014150    2      1      
iter:  20  00:58:28  -6.62  -4.35  -523.015005    2      1      
iter:  21  01:01:46  -6.90  -4.21  -523.013736    1      1      
iter:  22  01:05:04  -6.89  -4.24  -523.014339    2      1      
iter:  23  01:08:21  -6.83  -4.68  -523.014427    2      1      
iter:  24  01:11:38  -7.20  -4.59  -523.014419    2      1      
iter:  25  01:14:54  -7.69  -4.77  -523.014353    2      1      

Converged after 25 iterations.

Dipole moment: (-54.129260, -37.385837, -0.320505) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +309.619281
Potential:     -475.728976
External:        +0.000000
XC:            -372.165798
Entropy (-ST):   -1.878656
Local:          +16.200468
--------------------------
Free energy:   -523.953681
Extrapolated:  -523.014353

Fermi level: -6.12205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17811    0.14147
  0   340     -6.12861    0.11476
  0   341     -6.10193    0.09997
  0   342     -6.07355    0.08468

  1   339     -6.20850    0.31271
  1   340     -6.14430    0.24684
  1   341     -6.09786    0.19548
  1   342     -6.08766    0.18438



Forces in eV/Ang:
  0 O     0.00003   -0.01997    2.01121
  1 Ru   -0.00031   -0.00148   -2.40584
  2 Ru   -0.00000   -0.01036    1.47343
  3 O    -1.15830    0.00424   -0.56994
  4 O     1.15847    0.00416   -0.56989
  5 O    -0.00011   -0.00430   -0.16268
  6 O     0.00002   -0.02077    0.36471
  7 Ru    0.00003   -0.00720   -0.12772
  8 Ru    0.00028   -0.06380    0.23457
  9 O    -0.78065    0.00507    0.05935
 10 O     0.78049    0.00529    0.05921
 11 O    -0.00029   -0.01536   -0.09009
 12 O    -0.00005   -0.00583    0.07491
 13 Ru    0.00052   -0.27034   -0.00494
 14 Ru    0.00161    0.01829    0.02553
 15 O    -0.01260    0.00222    0.00149
 16 O     0.01201    0.00262    0.00172
 17 O    -0.00350    0.39210   -0.41365
 18 O    -0.00082   -0.09556   -0.08390
 19 Ru    0.00451    0.11587    0.21744
 20 Ru    0.02481    0.13810    1.68269
 21 O    -0.19224    0.32648    0.10852
 22 O     0.19394    0.32217    0.11266
 23 O     0.00013   -0.00274   -0.22485
 24 O    -0.00013   -0.00123    1.98952
 25 Ru    0.00015    0.02124   -2.41273
 26 Ru    0.00001    0.00190    1.50046
 27 O    -1.20805   -0.00369   -0.59146
 28 O     1.20799   -0.00366   -0.59142
 29 O    -0.00002   -0.00967   -0.25112
 30 O    -0.00001    0.00648    0.35790
 31 Ru   -0.00002    0.01677   -0.16262
 32 Ru   -0.00001   -0.01018    0.26583
 33 O    -0.84791   -0.00419    0.02192
 34 O     0.84795   -0.00408    0.02217
 35 O    -0.00036   -0.01442   -0.13029
 36 O    -0.00006   -0.06953    0.00607
 37 Ru   -0.00029    0.20168   -0.62006
 38 Ru    0.00172   -0.02290    0.02118
 39 O    -0.00240    0.01044   -0.02634
 40 O     0.00310    0.00818   -0.02678
 41 O     0.00573   -0.37865   -0.67700
 42 O    -0.00186    0.06747   -0.07024
 43 Ru    0.00136    0.00138    0.13248
 44 Ru   -0.04379    0.19690    3.36323
 45 O     2.33399   -0.46646   -2.88269
 46 O    -2.32115   -0.41946   -2.88447
 47 O    -0.00155   -0.01779   -0.23657
 48 O    -0.00001    0.02195    2.02490
 49 Ru    0.00040   -0.01769   -2.42120
 50 Ru    0.00000    0.00794    1.48615
 51 O    -1.21440   -0.00024   -0.59480
 52 O     1.21424   -0.00031   -0.59484
 53 O    -0.00005    0.00796   -0.18092
 54 O     0.00001    0.01235    0.36042
 55 Ru   -0.00022   -0.00739   -0.17257
 56 Ru    0.00018    0.08540    0.24925
 57 O    -0.86056   -0.00441    0.03791
 58 O     0.86091   -0.00405    0.03843
 59 O    -0.00024    0.02623   -0.12993
 60 O    -0.00045    0.01876   -0.26678
 61 Ru    0.00256    0.06482    0.05051
 62 Ru    0.00165   -0.00777    0.01494
 63 O    -0.02033   -0.00467    0.00090
 64 O     0.02160   -0.00354    0.00057
 65 O     0.00082   -0.05135    0.15420
 66 O    -0.00128    0.03731   -0.04774
 67 Ru    0.00026   -0.06996    0.24678
 68 Ru   -0.00310   -0.17856    0.05498
 69 O     0.08641   -0.01101   -0.12990
 70 O    -0.08643   -0.02191   -0.13011
 71 O    -0.00112   -0.00114   -0.18617
 72 N     0.11278    6.99443    0.77731
 73 N    -0.01890   -6.88697    1.50262

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.200835    2.387542   22.722894    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217485    3.989752   22.685838    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:23:18  -3.94   +inf  -523.042279    3      1      
iter:   2  01:26:55  -3.74  -2.99  -523.221883    3      1      
iter:   3  01:30:34  -3.84  -2.37  -523.195751    3      1      
iter:   4  01:33:58  -4.11  -2.50  -523.016896    3      1      
iter:   5  01:37:11  -4.93  -3.46  -523.014329    3      1      
iter:   6  01:40:22  -5.25  -3.91  -523.011918    2      1      
iter:   7  01:43:34  -5.67  -4.14  -523.011418    2      1      
iter:   8  01:46:46  -6.06  -3.99  -523.012851    2      1      
iter:   9  01:50:00  -6.11  -4.27  -523.011944    2      1      
iter:  10  01:53:49  -6.30  -4.39  -523.011717    2      1      
iter:  11  01:57:30  -6.48  -4.16  -523.012569    2      1      
iter:  12  02:01:11  -6.76  -4.46  -523.012684    2      1      
iter:  13  02:04:53  -6.95  -4.43  -523.012140    2      1      
iter:  14  02:08:47  -7.06  -4.71  -523.012430    2      1      
iter:  15  02:12:29  -7.44  -4.87  -523.012361    2      1      

Converged after 15 iterations.

Dipole moment: (-54.129001, -37.386831, -0.316593) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +310.216110
Potential:     -476.178226
External:        +0.000000
XC:            -372.296519
Entropy (-ST):   -1.878712
Local:          +16.185630
--------------------------
Free energy:   -523.951716
Extrapolated:  -523.012361

Fermi level: -6.11778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17437    0.14173
  0   340     -6.12478    0.11500
  0   341     -6.09791    0.10011
  0   342     -6.06863    0.08434

  1   339     -6.20421    0.31269
  1   340     -6.13990    0.24670
  1   341     -6.09369    0.19558
  1   342     -6.08336    0.18435



Forces in eV/Ang:
  0 O     0.00003   -0.02017    2.01184
  1 Ru   -0.00031   -0.00147   -2.40379
  2 Ru   -0.00000   -0.01049    1.47885
  3 O    -1.15967    0.00416   -0.56680
  4 O     1.15983    0.00408   -0.56675
  5 O    -0.00011   -0.00449   -0.16439
  6 O     0.00002   -0.02084    0.36498
  7 Ru    0.00004   -0.00742   -0.12866
  8 Ru    0.00028   -0.06403    0.23408
  9 O    -0.78137    0.00504    0.05917
 10 O     0.78120    0.00526    0.05904
 11 O    -0.00029   -0.01532   -0.09100
 12 O    -0.00001   -0.00396    0.07554
 13 Ru    0.00051   -0.27242   -0.00477
 14 Ru    0.00160    0.01810    0.02582
 15 O    -0.01258    0.00236    0.00216
 16 O     0.01198    0.00278    0.00240
 17 O    -0.00365    0.39439   -0.41233
 18 O    -0.00080   -0.09711   -0.08251
 19 Ru    0.00459    0.11652    0.21423
 20 Ru    0.02493    0.11432    1.64643
 21 O    -0.19200    0.32903    0.10817
 22 O     0.19359    0.32483    0.11238
 23 O     0.00031   -0.00032   -0.22451
 24 O    -0.00013   -0.00093    1.99012
 25 Ru    0.00015    0.02132   -2.41031
 26 Ru    0.00001    0.00215    1.50587
 27 O    -1.20935   -0.00364   -0.58831
 28 O     1.20930   -0.00360   -0.58828
 29 O    -0.00002   -0.00952   -0.25257
 30 O    -0.00001    0.00661    0.35804
 31 Ru   -0.00002    0.01678   -0.16341
 32 Ru   -0.00001   -0.00951    0.26518
 33 O    -0.84876   -0.00425    0.02188
 34 O     0.84881   -0.00414    0.02213
 35 O    -0.00036   -0.01447   -0.13139
 36 O    -0.00004   -0.07083    0.00667
 37 Ru   -0.00034    0.20199   -0.62608
 38 Ru    0.00172   -0.02324    0.02192
 39 O    -0.00266    0.01058   -0.02584
 40 O     0.00338    0.00834   -0.02631
 41 O     0.00590   -0.39659   -0.68163
 42 O    -0.00185    0.06918   -0.06928
 43 Ru    0.00175    0.00100    0.12528
 44 Ru   -0.04442    0.25646    3.32896
 45 O     2.38122   -0.48684   -2.91448
 46 O    -2.36859   -0.44026   -2.91597
 47 O    -0.00141   -0.02050   -0.23562
 48 O    -0.00001    0.02188    2.02586
 49 Ru    0.00040   -0.01775   -2.41931
 50 Ru   -0.00000    0.00782    1.49179
 51 O    -1.21577   -0.00021   -0.59167
 52 O     1.21562   -0.00028   -0.59172
 53 O    -0.00005    0.00786   -0.18273
 54 O     0.00001    0.01228    0.36042
 55 Ru   -0.00022   -0.00721   -0.17359
 56 Ru    0.00019    0.08523    0.24858
 57 O    -0.86134   -0.00429    0.03765
 58 O     0.86169   -0.00393    0.03817
 59 O    -0.00024    0.02635   -0.13096
 60 O    -0.00043    0.01641   -0.26840
 61 Ru    0.00239    0.07126    0.05076
 62 Ru    0.00164   -0.00776    0.01554
 63 O    -0.02054   -0.00471    0.00151
 64 O     0.02183   -0.00361    0.00119
 65 O     0.00083   -0.04938    0.15653
 66 O    -0.00129    0.03737   -0.04728
 67 Ru    0.00027   -0.06901    0.24303
 68 Ru   -0.00308   -0.17852    0.05094
 69 O     0.09044   -0.00977   -0.13216
 70 O    -0.09050   -0.02063   -0.13237
 71 O    -0.00107   -0.00170   -0.18757
 72 N     0.10709    6.92458    0.81912
 73 N    -0.06339   -6.82422    1.70385

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.201231    2.386666   22.722346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217319    3.988981   22.682046    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:41:39  -4.71   +inf  -523.007086    3      1      
iter:   2  02:45:17  -3.80  -3.06  -523.600929    3      1      
iter:   3  02:48:57  -4.03  -2.23  -523.007263    3      1      
iter:   4  02:52:38  -4.50  -3.15  -523.006733    3      1      
iter:   5  02:55:52  -5.15  -3.89  -523.004983    2      1      
iter:   6  02:59:05  -5.60  -4.25  -523.003892    2      1      
iter:   7  03:02:20  -6.14  -4.20  -523.004310    2      1      
iter:   8  03:06:08  -6.47  -4.51  -523.004177    2      1      
iter:   9  03:09:58  -6.77  -4.47  -523.004284    2      1      
iter:  10  03:13:46  -6.84  -4.60  -523.004684    2      1      
iter:  11  03:17:32  -7.21  -4.76  -523.004583    2      1      
iter:  12  03:21:16  -7.50  -4.92  -523.004468    2      1      

Converged after 12 iterations.

Dipole moment: (-54.128879, -37.386364, -0.315171) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +310.401146
Potential:     -476.322470
External:        +0.000000
XC:            -372.333135
Entropy (-ST):   -1.879337
Local:          +16.189660
--------------------------
Free energy:   -523.944137
Extrapolated:  -523.004468

Fermi level: -6.11669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17349    0.14185
  0   340     -6.12386    0.11509
  0   341     -6.09683    0.10011
  0   342     -6.06721    0.08417

  1   339     -6.20315    0.31272
  1   340     -6.13852    0.24637
  1   341     -6.09249    0.19547
  1   342     -6.08220    0.18427



Forces in eV/Ang:
  0 O     0.00002   -0.02016    2.01094
  1 Ru   -0.00029   -0.00135   -2.40550
  2 Ru   -0.00000   -0.01043    1.47948
  3 O    -1.15989    0.00416   -0.56658
  4 O     1.16004    0.00408   -0.56653
  5 O    -0.00011   -0.00451   -0.16450
  6 O     0.00002   -0.02083    0.36411
  7 Ru    0.00003   -0.00743   -0.12981
  8 Ru    0.00028   -0.06390    0.23290
  9 O    -0.78122    0.00507    0.05861
 10 O     0.78106    0.00529    0.05848
 11 O    -0.00029   -0.01526   -0.09126
 12 O     0.00002   -0.00316    0.07512
 13 Ru    0.00054   -0.27193   -0.00567
 14 Ru    0.00160    0.01820    0.02545
 15 O    -0.01237    0.00240    0.00224
 16 O     0.01182    0.00280    0.00247
 17 O    -0.00369    0.39485   -0.41566
 18 O    -0.00078   -0.09760   -0.08170
 19 Ru    0.00456    0.11663    0.21210
 20 Ru    0.02386    0.11226    1.64051
 21 O    -0.19183    0.32991    0.10784
 22 O     0.19340    0.32610    0.11211
 23 O     0.00044    0.00006   -0.22471
 24 O    -0.00012   -0.00082    1.98923
 25 Ru    0.00014    0.02142   -2.41201
 26 Ru    0.00001    0.00220    1.50648
 27 O    -1.20952   -0.00359   -0.58806
 28 O     1.20947   -0.00355   -0.58803
 29 O    -0.00002   -0.00951   -0.25249
 30 O    -0.00001    0.00664    0.35713
 31 Ru   -0.00003    0.01688   -0.16455
 32 Ru   -0.00000   -0.00931    0.26391
 33 O    -0.84863   -0.00426    0.02133
 34 O     0.84868   -0.00415    0.02157
 35 O    -0.00036   -0.01452   -0.13170
 36 O    -0.00006   -0.07071    0.00656
 37 Ru   -0.00032    0.20102   -0.62978
 38 Ru    0.00171   -0.02349    0.02174
 39 O    -0.00277    0.01071   -0.02563
 40 O     0.00349    0.00853   -0.02610
 41 O     0.00589   -0.40425   -0.68301
 42 O    -0.00184    0.06979   -0.06881
 43 Ru    0.00176    0.00111    0.12368
 44 Ru   -0.04392    0.27200    3.33839
 45 O     2.39466   -0.49407   -2.91935
 46 O    -2.38104   -0.44935   -2.91960
 47 O    -0.00134   -0.02112   -0.23561
 48 O    -0.00001    0.02179    2.02508
 49 Ru    0.00039   -0.01797   -2.42117
 50 Ru   -0.00000    0.00772    1.49245
 51 O    -1.21600   -0.00026   -0.59142
 52 O     1.21585   -0.00033   -0.59147
 53 O    -0.00005    0.00777   -0.18283
 54 O     0.00002    0.01223    0.35948
 55 Ru   -0.00021   -0.00733   -0.17482
 56 Ru    0.00019    0.08509    0.24739
 57 O    -0.86124   -0.00431    0.03705
 58 O     0.86158   -0.00396    0.03756
 59 O    -0.00025    0.02640   -0.13131
 60 O    -0.00041    0.01444   -0.26958
 61 Ru    0.00232    0.07382    0.05036
 62 Ru    0.00165   -0.00788    0.01530
 63 O    -0.02045   -0.00481    0.00159
 64 O     0.02172   -0.00373    0.00128
 65 O     0.00083   -0.04825    0.15737
 66 O    -0.00129    0.03727   -0.04645
 67 Ru    0.00026   -0.06844    0.24097
 68 Ru   -0.00302   -0.17856    0.05107
 69 O     0.09250   -0.00983   -0.13312
 70 O    -0.09249   -0.02051   -0.13327
 71 O    -0.00104   -0.00196   -0.18808
 72 N     0.09720    6.91230    0.78613
 73 N    -0.07558   -6.79916    1.70766

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.202109    2.383888   22.724328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217379    3.988694   22.684431    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:56:30  -4.61   +inf  -522.995618    3      1      
iter:   2  04:00:10  -4.53  -3.31  -523.008339    3      1      
iter:   3  04:03:49  -4.54  -2.85  -523.035235    3      1      
iter:   4  04:07:07  -4.75  -2.89  -522.989824    3      1      
iter:   5  04:10:19  -5.48  -3.33  -522.992071    3      1      
iter:   6  04:13:31  -5.97  -4.31  -522.992646    2      1      
iter:   7  04:16:49  -6.51  -4.63  -522.992888    2      1      
iter:   8  04:20:37  -6.87  -4.46  -522.992492    2      1      
iter:   9  04:24:24  -6.74  -4.64  -522.992570    2      1      
iter:  10  04:28:11  -6.95  -4.65  -522.992452    2      1      
iter:  11  04:31:56  -7.12  -4.91  -522.992517    2      1      
iter:  12  04:35:36  -6.97  -4.99  -522.992130    2      1      
iter:  13  04:39:16  -7.52  -4.61  -522.992458    2      1      

Converged after 13 iterations.

Dipole moment: (-54.129038, -37.385053, -0.317103) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +310.272276
Potential:     -476.241035
External:        +0.000000
XC:            -372.282461
Entropy (-ST):   -1.880107
Local:          +16.198815
--------------------------
Free energy:   -523.932511
Extrapolated:  -522.992458

Fermi level: -6.11811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17469    0.14173
  0   340     -6.12525    0.11507
  0   341     -6.09829    0.10013
  0   342     -6.06854    0.08412

  1   339     -6.20443    0.31259
  1   340     -6.14001    0.24645
  1   341     -6.09401    0.19557
  1   342     -6.08346    0.18410



Forces in eV/Ang:
  0 O     0.00002   -0.02058    2.01158
  1 Ru   -0.00028   -0.00175   -2.40420
  2 Ru   -0.00000   -0.01092    1.48020
  3 O    -1.15968    0.00401   -0.56613
  4 O     1.15983    0.00393   -0.56608
  5 O    -0.00011   -0.00485   -0.16408
  6 O     0.00002   -0.02097    0.36480
  7 Ru    0.00002   -0.00778   -0.12879
  8 Ru    0.00026   -0.06411    0.23388
  9 O    -0.78115    0.00503    0.05899
 10 O     0.78102    0.00522    0.05887
 11 O    -0.00031   -0.01529   -0.09092
 12 O     0.00002   -0.00310    0.07542
 13 Ru    0.00074   -0.27056   -0.00527
 14 Ru    0.00160    0.01798    0.02574
 15 O    -0.01239    0.00231    0.00260
 16 O     0.01191    0.00266    0.00281
 17 O    -0.00367    0.39428   -0.42091
 18 O    -0.00074   -0.09788   -0.08190
 19 Ru    0.00439    0.11676    0.21169
 20 Ru    0.02172    0.12372    1.65891
 21 O    -0.19187    0.32942    0.10656
 22 O     0.19355    0.32643    0.11101
 23 O     0.00062   -0.00010   -0.22735
 24 O    -0.00012   -0.00050    1.98982
 25 Ru    0.00014    0.02130   -2.41009
 26 Ru    0.00001    0.00261    1.50715
 27 O    -1.20934   -0.00364   -0.58768
 28 O     1.20929   -0.00361   -0.58764
 29 O    -0.00002   -0.00923   -0.25205
 30 O    -0.00001    0.00673    0.35788
 31 Ru   -0.00002    0.01684   -0.16338
 32 Ru    0.00001   -0.00918    0.26491
 33 O    -0.84855   -0.00428    0.02174
 34 O     0.84860   -0.00418    0.02198
 35 O    -0.00036   -0.01447   -0.13127
 36 O    -0.00009   -0.07002    0.00712
 37 Ru   -0.00020    0.19848   -0.63079
 38 Ru    0.00171   -0.02327    0.02159
 39 O    -0.00293    0.01055   -0.02541
 40 O     0.00362    0.00847   -0.02591
 41 O     0.00567   -0.40101   -0.68236
 42 O    -0.00175    0.07000   -0.06909
 43 Ru    0.00140    0.00076    0.12720
 44 Ru   -0.04255    0.25376    3.35866
 45 O     2.37596   -0.48992   -2.89699
 46 O    -2.35911   -0.44820   -2.89282
 47 O    -0.00126   -0.02100   -0.23795
 48 O    -0.00001    0.02190    2.02549
 49 Ru    0.00037   -0.01745   -2.41972
 50 Ru   -0.00000    0.00781    1.49326
 51 O    -1.21579   -0.00006   -0.59100
 52 O     1.21564   -0.00012   -0.59103
 53 O    -0.00005    0.00781   -0.18220
 54 O     0.00002    0.01228    0.36001
 55 Ru   -0.00021   -0.00696   -0.17378
 56 Ru    0.00018    0.08520    0.24844
 57 O    -0.86119   -0.00424    0.03741
 58 O     0.86151   -0.00390    0.03790
 59 O    -0.00026    0.02641   -0.13092
 60 O    -0.00046    0.01395   -0.26947
 61 Ru    0.00239    0.07423    0.05003
 62 Ru    0.00168   -0.00789    0.01582
 63 O    -0.02063   -0.00459    0.00196
 64 O     0.02184   -0.00352    0.00163
 65 O     0.00080   -0.04780    0.15747
 66 O    -0.00127    0.03735   -0.04651
 67 Ru    0.00027   -0.06818    0.24136
 68 Ru   -0.00284   -0.17862    0.04839
 69 O     0.09166   -0.01105   -0.13196
 70 O    -0.09156   -0.02155   -0.13189
 71 O    -0.00098   -0.00207   -0.19001
 72 N     0.08103    6.91043    0.74017
 73 N    -0.06382   -6.78489    1.66622

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.203621    2.379087   22.725608    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217306    3.988108   22.684647    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:56  -4.39   +inf  -522.963671    3      1      
iter:   2  05:01:35  -3.70  -3.04  -523.775681    3      1      
iter:   3  05:05:15  -3.82  -2.16  -522.963312    3      1      
iter:   4  05:08:53  -4.59  -3.13  -522.964942    3      1      
iter:   5  05:12:33  -5.20  -3.46  -522.964547    3      1      
iter:   6  05:16:11  -5.80  -4.07  -522.964538    2      1      
iter:   7  05:19:51  -6.19  -4.30  -522.964381    2      1      
iter:   8  05:23:28  -6.35  -4.42  -522.964510    2      1      
iter:   9  05:26:38  -6.10  -4.34  -522.961704    2      1      
iter:  10  05:29:47  -6.29  -3.61  -522.963694    2      1      
iter:  11  05:32:56  -6.31  -4.47  -522.963595    2      1      
iter:  12  05:36:12  -6.78  -4.52  -522.963695    2      1      
iter:  13  05:39:54  -6.69  -4.66  -522.963611    2      1      
iter:  14  05:43:34  -7.01  -4.68  -522.963807    2      1      
iter:  15  05:47:15  -7.52  -5.05  -522.963806    2      1      

Converged after 15 iterations.

Dipole moment: (-54.129266, -37.382725, -0.318695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +310.226245
Potential:     -476.203257
External:        +0.000000
XC:            -372.243047
Entropy (-ST):   -1.881967
Local:          +16.197236
--------------------------
Free energy:   -523.904790
Extrapolated:  -522.963806

Fermi level: -6.11966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17632    0.14177
  0   340     -6.12689    0.11513
  0   341     -6.09979    0.10011
  0   342     -6.06945    0.08379

  1   339     -6.20574    0.31237
  1   340     -6.14132    0.24620
  1   341     -6.09550    0.19551
  1   342     -6.08466    0.18373



Forces in eV/Ang:
  0 O     0.00000   -0.02034    2.01084
  1 Ru   -0.00024   -0.00133   -2.40502
  2 Ru   -0.00000   -0.01067    1.48081
  3 O    -1.16015    0.00414   -0.56599
  4 O     1.16028    0.00407   -0.56595
  5 O    -0.00010   -0.00479   -0.16430
  6 O     0.00002   -0.02096    0.36452
  7 Ru    0.00001   -0.00771   -0.12899
  8 Ru    0.00024   -0.06392    0.23364
  9 O    -0.78121    0.00515    0.05876
 10 O     0.78110    0.00532    0.05866
 11 O    -0.00032   -0.01516   -0.09118
 12 O     0.00002   -0.00231    0.07491
 13 Ru    0.00104   -0.26895   -0.00792
 14 Ru    0.00159    0.01839    0.02520
 15 O    -0.01219    0.00246    0.00263
 16 O     0.01185    0.00272    0.00282
 17 O    -0.00367    0.39732   -0.42916
 18 O    -0.00071   -0.09805   -0.08159
 19 Ru    0.00402    0.11826    0.20946
 20 Ru    0.01854    0.12260    1.67227
 21 O    -0.19166    0.32947    0.10550
 22 O     0.19355    0.32788    0.11019
 23 O     0.00075    0.00054   -0.22925
 24 O    -0.00011   -0.00071    1.98903
 25 Ru    0.00013    0.02136   -2.41119
 26 Ru    0.00001    0.00240    1.50772
 27 O    -1.20969   -0.00361   -0.58750
 28 O     1.20966   -0.00358   -0.58745
 29 O    -0.00003   -0.00934   -0.25206
 30 O    -0.00000    0.00673    0.35761
 31 Ru   -0.00002    0.01691   -0.16359
 32 Ru    0.00003   -0.00917    0.26466
 33 O    -0.84863   -0.00430    0.02159
 34 O     0.84867   -0.00420    0.02182
 35 O    -0.00037   -0.01459   -0.13147
 36 O    -0.00015   -0.06959    0.00722
 37 Ru   -0.00004    0.19485   -0.63578
 38 Ru    0.00172   -0.02375    0.02106
 39 O    -0.00266    0.01046   -0.02516
 40 O     0.00331    0.00855   -0.02569
 41 O     0.00533   -0.40513   -0.68129
 42 O    -0.00161    0.07015   -0.06928
 43 Ru    0.00064   -0.00075    0.12652
 44 Ru   -0.04007    0.25284    3.37613
 45 O     2.37810   -0.49174   -2.89111
 46 O    -2.35621   -0.45527   -2.88086
 47 O    -0.00132   -0.02180   -0.23922
 48 O    -0.00001    0.02187    2.02500
 49 Ru    0.00034   -0.01791   -2.42062
 50 Ru   -0.00000    0.00776    1.49383
 51 O    -1.21623   -0.00024   -0.59084
 52 O     1.21610   -0.00030   -0.59087
 53 O    -0.00005    0.00774   -0.18207
 54 O     0.00002    0.01226    0.35980
 55 Ru   -0.00020   -0.00713   -0.17405
 56 Ru    0.00018    0.08522    0.24883
 57 O    -0.86132   -0.00432    0.03724
 58 O     0.86162   -0.00402    0.03770
 59 O    -0.00027    0.02646   -0.13131
 60 O    -0.00053    0.01235   -0.27131
 61 Ru    0.00241    0.07625    0.04797
 62 Ru    0.00173   -0.00808    0.01554
 63 O    -0.02067   -0.00460    0.00209
 64 O     0.02178   -0.00356    0.00175
 65 O     0.00075   -0.04709    0.15645
 66 O    -0.00123    0.03735   -0.04669
 67 Ru    0.00018   -0.06781    0.23914
 68 Ru   -0.00252   -0.17885    0.04831
 69 O     0.09205   -0.01259   -0.13198
 70 O    -0.09178   -0.02260   -0.13165
 71 O    -0.00091   -0.00240   -0.19142
 72 N     0.05574    6.86370    0.68024
 73 N    -0.05697   -6.70636    1.64459

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204268    2.376687   22.724233    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217008    3.987833   22.681339    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:00:33  -4.60   +inf  -522.982486    2      1      
iter:   2  06:04:20  -3.41  -2.90  -524.482205    3      1      
iter:   3  06:08:07  -3.65  -1.95  -522.943498    3      1      
iter:   4  06:11:57  -4.41  -3.40  -522.942064    3      1      
iter:   5  06:15:44  -4.99  -3.82  -522.941817    2      1      
iter:   6  06:19:29  -5.40  -4.04  -522.942020    2      1      
iter:   7  06:23:08  -5.73  -4.16  -522.942219    2      1      
iter:   8  06:26:36  -5.92  -4.46  -522.942986    2      1      
iter:   9  06:30:08  -6.69  -4.34  -522.941890    2      1      
iter:  10  06:33:39  -6.58  -4.27  -522.942464    2      1      
iter:  11  06:37:10  -6.63  -4.91  -522.942458    2      1      
iter:  12  06:40:40  -6.96  -5.06  -522.942498    2      1      
iter:  13  06:44:05  -7.54  -5.06  -522.942448    2      1      

Converged after 13 iterations.

Dipole moment: (-54.129232, -37.382202, -0.318275) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +310.409344
Potential:     -476.334235
External:        +0.000000
XC:            -372.267237
Entropy (-ST):   -1.882886
Local:          +16.191123
--------------------------
Free energy:   -523.883891
Extrapolated:  -522.942448

Fermi level: -6.11915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17593    0.14183
  0   340     -6.12666    0.11528
  0   341     -6.09939    0.10017
  0   342     -6.06811    0.08335

  1   339     -6.20500    0.31215
  1   340     -6.14082    0.24621
  1   341     -6.09510    0.19563
  1   342     -6.08389    0.18344



Forces in eV/Ang:
  0 O    -0.00000   -0.02023    2.01154
  1 Ru   -0.00022   -0.00101   -2.40348
  2 Ru   -0.00001   -0.01047    1.48117
  3 O    -1.15996    0.00422   -0.56582
  4 O     1.16008    0.00415   -0.56577
  5 O    -0.00010   -0.00479   -0.16397
  6 O     0.00002   -0.02100    0.36494
  7 Ru    0.00000   -0.00775   -0.12782
  8 Ru    0.00023   -0.06401    0.23468
  9 O    -0.78110    0.00520    0.05909
 10 O     0.78100    0.00535    0.05901
 11 O    -0.00033   -0.01510   -0.09064
 12 O     0.00004   -0.00156    0.07547
 13 Ru    0.00111   -0.26994   -0.00786
 14 Ru    0.00160    0.01866    0.02588
 15 O    -0.01208    0.00249    0.00269
 16 O     0.01182    0.00270    0.00287
 17 O    -0.00356    0.40205   -0.43065
 18 O    -0.00069   -0.09902   -0.08121
 19 Ru    0.00379    0.11891    0.20971
 20 Ru    0.01766    0.10517    1.67281
 21 O    -0.19166    0.32957    0.10550
 22 O     0.19369    0.32868    0.11016
 23 O     0.00065    0.00136   -0.22678
 24 O    -0.00011   -0.00075    1.98966
 25 Ru    0.00013    0.02141   -2.40980
 26 Ru    0.00001    0.00228    1.50804
 27 O    -1.20936   -0.00362   -0.58730
 28 O     1.20933   -0.00359   -0.58726
 29 O    -0.00003   -0.00935   -0.25157
 30 O    -0.00000    0.00679    0.35802
 31 Ru   -0.00002    0.01696   -0.16232
 32 Ru    0.00005   -0.00885    0.26580
 33 O    -0.84857   -0.00431    0.02186
 34 O     0.84861   -0.00422    0.02209
 35 O    -0.00036   -0.01463   -0.13096
 36 O    -0.00016   -0.06966    0.00803
 37 Ru   -0.00000    0.19301   -0.63907
 38 Ru    0.00171   -0.02418    0.02195
 39 O    -0.00251    0.01049   -0.02488
 40 O     0.00316    0.00867   -0.02543
 41 O     0.00515   -0.41416   -0.67942
 42 O    -0.00156    0.07126   -0.06925
 43 Ru    0.00031   -0.00171    0.12401
 44 Ru   -0.03878    0.27566    3.38002
 45 O     2.40243   -0.49818   -2.90402
 46 O    -2.37926   -0.46438   -2.89261
 47 O    -0.00136   -0.02281   -0.23588
 48 O    -0.00000    0.02181    2.02614
 49 Ru    0.00032   -0.01826   -2.41918
 50 Ru   -0.00000    0.00770    1.49425
 51 O    -1.21603   -0.00030   -0.59066
 52 O     1.21591   -0.00035   -0.59069
 53 O    -0.00005    0.00766   -0.18156
 54 O     0.00002    0.01223    0.36022
 55 Ru   -0.00020   -0.00719   -0.17284
 56 Ru    0.00018    0.08521    0.25030
 57 O    -0.86128   -0.00433    0.03752
 58 O     0.86156   -0.00405    0.03796
 59 O    -0.00028    0.02649   -0.13090
 60 O    -0.00053    0.01089   -0.27272
 61 Ru    0.00231    0.07990    0.04897
 62 Ru    0.00174   -0.00826    0.01645
 63 O    -0.02083   -0.00449    0.00213
 64 O     0.02189   -0.00350    0.00180
 65 O     0.00073   -0.04640    0.15739
 66 O    -0.00121    0.03739   -0.04645
 67 Ru    0.00013   -0.06652    0.23936
 68 Ru   -0.00238   -0.17891    0.04715
 69 O     0.09323   -0.01280   -0.13275
 70 O    -0.09294   -0.02233   -0.13236
 71 O    -0.00088   -0.00286   -0.19030
 72 N     0.04776    6.79056    0.67564
 73 N    -0.06555   -6.62440    1.66434

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.205448    2.371197   22.722057    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216326    3.988298   22.678092    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:05  -4.08   +inf  -522.893621    2      1      
iter:   2  06:56:23  -4.48  -3.47  -522.976566    3      1      
iter:   3  06:59:41  -4.55  -2.70  -522.893226    3      1      
iter:   4  07:02:59  -4.94  -3.09  -522.893315    3      1      
iter:   5  07:06:17  -5.36  -3.38  -522.894908    3      1      
iter:   6  07:09:33  -5.96  -4.31  -522.894351    2      1      
iter:   7  07:12:50  -6.07  -4.14  -522.894956    2      1      
iter:   8  07:16:07  -5.86  -4.40  -522.895070    2      1      
iter:   9  07:19:24  -5.76  -4.37  -522.894233    2      1      
iter:  10  07:22:42  -6.16  -4.41  -522.895495    2      1      
iter:  11  07:25:55  -6.43  -4.21  -522.894743    2      1      
iter:  12  07:29:09  -6.81  -4.56  -522.894433    2      1      
iter:  13  07:32:14  -7.19  -4.64  -522.894788    2      1      
iter:  14  07:35:18  -7.43  -4.85  -522.894770    2      1      

Converged after 14 iterations.

Dipole moment: (-54.129218, -37.381314, -0.318665) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +310.670411
Potential:     -476.537622
External:        +0.000000
XC:            -372.277178
Entropy (-ST):   -1.885042
Local:          +16.192141
--------------------------
Free energy:   -523.837291
Extrapolated:  -522.894770

Fermi level: -6.11951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17644    0.14191
  0   340     -6.12758    0.11559
  0   341     -6.09997    0.10029
  0   342     -6.06678    0.08248

  1   339     -6.20494    0.31176
  1   340     -6.14105    0.24606
  1   341     -6.09564    0.19582
  1   342     -6.08373    0.18288



Forces in eV/Ang:
  0 O    -0.00002   -0.02009    2.01153
  1 Ru   -0.00018   -0.00053   -2.40306
  2 Ru   -0.00001   -0.01020    1.48001
  3 O    -1.15973    0.00432   -0.56594
  4 O     1.15983    0.00426   -0.56590
  5 O    -0.00009   -0.00488   -0.16397
  6 O     0.00002   -0.02108    0.36501
  7 Ru   -0.00001   -0.00789   -0.12785
  8 Ru    0.00021   -0.06404    0.23500
  9 O    -0.78094    0.00533    0.05898
 10 O     0.78088    0.00545    0.05893
 11 O    -0.00034   -0.01499   -0.09088
 12 O     0.00009   -0.00031    0.07594
 13 Ru    0.00126   -0.27205   -0.01267
 14 Ru    0.00157    0.01920    0.02567
 15 O    -0.01171    0.00257    0.00344
 16 O     0.01160    0.00271    0.00361
 17 O    -0.00348    0.41231   -0.43775
 18 O    -0.00072   -0.10070   -0.08172
 19 Ru    0.00344    0.12019    0.20862
 20 Ru    0.01426    0.08278    1.68563
 21 O    -0.19084    0.32892    0.10428
 22 O     0.19301    0.32932    0.10898
 23 O     0.00078    0.00278   -0.22581
 24 O    -0.00010   -0.00076    1.98960
 25 Ru    0.00012    0.02163   -2.40958
 26 Ru    0.00001    0.00220    1.50695
 27 O    -1.20894   -0.00354   -0.58734
 28 O     1.20892   -0.00351   -0.58729
 29 O    -0.00004   -0.00922   -0.25133
 30 O     0.00000    0.00694    0.35798
 31 Ru   -0.00002    0.01714   -0.16232
 32 Ru    0.00007   -0.00850    0.26609
 33 O    -0.84846   -0.00431    0.02188
 34 O     0.84849   -0.00423    0.02210
 35 O    -0.00036   -0.01474   -0.13124
 36 O    -0.00021   -0.06993    0.00843
 37 Ru    0.00010    0.19031   -0.65135
 38 Ru    0.00170   -0.02500    0.02191
 39 O    -0.00219    0.01038   -0.02394
 40 O     0.00282    0.00877   -0.02448
 41 O     0.00484   -0.42524   -0.68089
 42 O    -0.00147    0.07282   -0.07010
 43 Ru   -0.00011   -0.00308    0.12231
 44 Ru   -0.03529    0.29415    3.40679
 45 O     2.42915   -0.49985   -2.90390
 46 O    -2.40387   -0.47219   -2.88973
 47 O    -0.00146   -0.02472   -0.23398
 48 O    -0.00000    0.02170    2.02655
 49 Ru    0.00028   -0.01893   -2.41903
 50 Ru   -0.00000    0.00753    1.49321
 51 O    -1.21577   -0.00049   -0.59074
 52 O     1.21567   -0.00054   -0.59076
 53 O    -0.00005    0.00749   -0.18111
 54 O     0.00002    0.01217    0.36025
 55 Ru   -0.00019   -0.00728   -0.17306
 56 Ru    0.00019    0.08526    0.25145
 57 O    -0.86120   -0.00443    0.03745
 58 O     0.86146   -0.00417    0.03786
 59 O    -0.00028    0.02656   -0.13141
 60 O    -0.00053    0.00934   -0.27545
 61 Ru    0.00214    0.08424    0.04514
 62 Ru    0.00175   -0.00852    0.01673
 63 O    -0.02090   -0.00430    0.00291
 64 O     0.02184   -0.00338    0.00258
 65 O     0.00071   -0.04581    0.15770
 66 O    -0.00119    0.03778   -0.04719
 67 Ru    0.00005   -0.06456    0.23914
 68 Ru   -0.00217   -0.17942    0.04567
 69 O     0.09435   -0.01432   -0.13175
 70 O    -0.09391   -0.02293   -0.13129
 71 O    -0.00082   -0.00335   -0.19060
 72 N     0.03340    6.65948    0.66521
 73 N    -0.06506   -6.47616    1.64169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.213214    2.336015   22.704682    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211330    3.991661   22.652369    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:45  -2.46   +inf  -522.633505    3      1      
iter:   2  07:58:04  -3.04  -2.80  -524.089166    3      1      
iter:   3  08:01:22  -3.12  -2.03  -522.850087    3      1      
iter:   4  08:04:40  -3.62  -2.31  -522.628961    3      1      
iter:   5  08:07:58  -3.86  -2.83  -522.610656    3      1      
iter:   6  08:11:15  -4.36  -3.09  -522.601813    3      1      
iter:   7  08:14:33  -4.63  -3.34  -522.600632    2      1      
iter:   8  08:17:51  -4.29  -3.32  -522.603322    3      1      
iter:   9  08:21:09  -4.41  -3.50  -522.596870    2      1      
iter:  10  08:24:27  -4.34  -3.15  -522.603967    3      1      
iter:  11  08:27:45  -4.63  -3.46  -522.602620    3      1      
iter:  12  08:31:04  -4.78  -3.51  -522.599838    3      1      
iter:  13  08:34:23  -5.09  -3.74  -522.599586    2      1      
iter:  14  08:37:41  -5.61  -4.07  -522.600212    2      1      
iter:  15  08:40:59  -5.72  -3.99  -522.598494    2      1      
iter:  16  08:44:18  -6.18  -4.05  -522.599797    2      1      
iter:  17  08:47:35  -6.17  -4.17  -522.599094    2      1      
iter:  18  08:50:49  -6.18  -4.15  -522.599173    2      1      
iter:  19  08:54:04  -6.11  -4.02  -522.598768    2      1      
iter:  20  08:57:18  -6.36  -4.32  -522.598872    2      1      
iter:  21  09:00:32  -6.62  -4.49  -522.598570    2      1      
iter:  22  09:03:45  -7.05  -4.36  -522.599921    2      1      
iter:  23  09:06:59  -7.02  -4.24  -522.598738    2      1      
iter:  24  09:10:05  -7.38  -4.51  -522.598895    2      1      
iter:  25  09:13:10  -7.83  -4.73  -522.598809    2      1      

Converged after 25 iterations.

Dipole moment: (-54.129151, -37.378243, -0.312909) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +312.787855
Potential:     -478.182302
External:        +0.000000
XC:            -372.437806
Entropy (-ST):   -1.900484
Local:          +16.183686
--------------------------
Free energy:   -523.549051
Extrapolated:  -522.598809

Fermi level: -6.11553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17499    0.14320
  0   340     -6.12662    0.11727
  0   341     -6.09687    0.10077
  0   342     -6.05816    0.08008

  1   339     -6.19848    0.30944
  1   340     -6.13495    0.24374
  1   341     -6.09206    0.19627
  1   342     -6.07647    0.17937



Forces in eV/Ang:
  0 O    -0.00009   -0.02168    2.00697
  1 Ru    0.00011    0.00182   -2.40872
  2 Ru   -0.00002   -0.01118    1.47954
  3 O    -1.15987    0.00463   -0.56713
  4 O     1.15983    0.00462   -0.56713
  5 O    -0.00003   -0.00740   -0.16397
  6 O     0.00003   -0.02210    0.36474
  7 Ru   -0.00007   -0.00949   -0.12883
  8 Ru    0.00000   -0.06515    0.23454
  9 O    -0.78046    0.00607    0.05694
 10 O     0.78058    0.00596    0.05715
 11 O    -0.00044   -0.01436   -0.09095
 12 O     0.00027    0.00674    0.08071
 13 Ru    0.00218   -0.28414   -0.04927
 14 Ru    0.00140    0.02181    0.02114
 15 O    -0.00825    0.00351    0.00538
 16 O     0.00940    0.00308    0.00551
 17 O    -0.00046    0.46948   -0.49852
 18 O    -0.00132   -0.11397   -0.07906
 19 Ru    0.00004    0.13347    0.19934
 20 Ru   -0.00950   -0.06645    1.84407
 21 O    -0.18105    0.32222    0.10535
 22 O     0.18508    0.33258    0.10947
 23 O     0.00033    0.00907   -0.21576
 24 O    -0.00004    0.00012    1.98514
 25 Ru    0.00005    0.02114   -2.41293
 26 Ru    0.00001    0.00265    1.50613
 27 O    -1.20790   -0.00380   -0.58850
 28 O     1.20794   -0.00380   -0.58844
 29 O    -0.00009   -0.00750   -0.24932
 30 O     0.00002    0.00804    0.35804
 31 Ru   -0.00002    0.01711   -0.16168
 32 Ru    0.00027   -0.00607    0.26659
 33 O    -0.84816   -0.00471    0.02054
 34 O     0.84819   -0.00468    0.02072
 35 O    -0.00026   -0.01539   -0.13165
 36 O    -0.00038   -0.07057    0.01221
 37 Ru    0.00086    0.17349   -0.73352
 38 Ru    0.00168   -0.02983    0.01920
 39 O     0.00072    0.00946   -0.02037
 40 O    -0.00024    0.00941   -0.02096
 41 O     0.00028   -0.49779   -0.70469
 42 O    -0.00032    0.08437   -0.06897
 43 Ru   -0.00293   -0.01262    0.08987
 44 Ru   -0.00691    0.43967    3.65128
 45 O     2.63794   -0.52336   -2.91585
 46 O    -2.60085   -0.53469   -2.88358
 47 O    -0.00123   -0.03477   -0.22034
 48 O     0.00000    0.02240    2.02486
 49 Ru    0.00001   -0.02059   -2.42400
 50 Ru   -0.00001    0.00815    1.49382
 51 O    -1.21589   -0.00061   -0.59189
 52 O     1.21592   -0.00061   -0.59187
 53 O    -0.00008    0.00745   -0.17786
 54 O     0.00002    0.01214    0.35914
 55 Ru   -0.00007   -0.00606   -0.17411
 56 Ru    0.00026    0.08603    0.25740
 57 O    -0.86128   -0.00445    0.03581
 58 O     0.86132   -0.00444    0.03597
 59 O    -0.00033    0.02721   -0.13351
 60 O    -0.00053   -0.00134   -0.29520
 61 Ru    0.00098    0.11240    0.01717
 62 Ru    0.00184   -0.01028    0.01670
 63 O    -0.02121   -0.00305    0.00458
 64 O     0.02107   -0.00283    0.00428
 65 O     0.00052   -0.04034    0.15197
 66 O    -0.00104    0.04116   -0.04572
 67 Ru    0.00038   -0.05517    0.22727
 68 Ru   -0.00059   -0.18277    0.04553
 69 O     0.10304   -0.02247   -0.12404
 70 O    -0.10262   -0.02394   -0.12237
 71 O    -0.00038   -0.00538   -0.19000
 72 N    -0.04290    5.57242    0.62415
 73 N    -0.00888   -5.31519    1.56244

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207463    2.361697   22.716266    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215162    3.989900   22.670932    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:57  -2.79   +inf  -523.002425    3      1      
iter:   2  09:24:14  -2.53  -2.48  -532.498724    3      1      
iter:   3  09:27:30  -2.78  -1.59  -522.897712    3      1      
iter:   4  09:30:47  -3.58  -2.69  -522.846011    3      1      
iter:   5  09:34:04  -4.10  -2.91  -522.816174    3      1      
iter:   6  09:37:21  -4.57  -3.29  -522.816098    3      1      
iter:   7  09:40:38  -4.69  -3.36  -522.812737    3      1      
iter:   8  09:43:56  -4.55  -3.41  -522.805503    2      1      
iter:   9  09:47:14  -4.60  -3.75  -522.819108    2      1      
iter:  10  09:50:32  -4.81  -3.19  -522.804525    2      1      
iter:  11  09:53:51  -4.93  -3.72  -522.805813    3      1      
iter:  12  09:57:10  -5.19  -3.60  -522.805761    3      1      
iter:  13  10:00:28  -5.51  -4.04  -522.805448    2      1      
iter:  14  10:03:46  -5.75  -4.09  -522.804791    2      1      
iter:  15  10:07:04  -6.17  -4.10  -522.806515    2      1      
iter:  16  10:10:18  -6.32  -3.99  -522.804723    2      1      
iter:  17  10:13:32  -6.60  -4.13  -522.804997    2      1      
iter:  18  10:16:47  -6.60  -4.22  -522.805098    2      1      
iter:  19  10:20:00  -6.57  -4.24  -522.804865    2      1      
iter:  20  10:23:14  -6.58  -4.36  -522.804929    2      1      
iter:  21  10:26:27  -6.64  -4.48  -522.806394    2      1      
iter:  22  10:29:42  -6.94  -4.09  -522.805056    2      1      
iter:  23  10:32:57  -7.15  -4.64  -522.805331    2      1      
iter:  24  10:36:09  -7.31  -4.67  -522.805275    2      1      
iter:  25  10:39:15  -7.46  -4.82  -522.805203    2      1      

Converged after 25 iterations.

Dipole moment: (-54.129049, -37.381256, -0.317729) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +311.248652
Potential:     -476.979822
External:        +0.000000
XC:            -372.319347
Entropy (-ST):   -1.889534
Local:          +16.190082
--------------------------
Free energy:   -523.749970
Extrapolated:  -522.805203

Fermi level: -6.11882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17643    0.14226
  0   340     -6.12781    0.11610
  0   341     -6.09960    0.10046
  0   342     -6.06289    0.08082

  1   339     -6.20349    0.31105
  1   340     -6.13989    0.24555
  1   341     -6.09512    0.19601
  1   342     -6.08202    0.18178



Forces in eV/Ang:
  0 O    -0.00004   -0.02058    2.01213
  1 Ru   -0.00011   -0.00059   -2.40434
  2 Ru   -0.00001   -0.01057    1.47982
  3 O    -1.15931    0.00419   -0.56683
  4 O     1.15937    0.00414   -0.56679
  5 O    -0.00008   -0.00553   -0.16424
  6 O     0.00002   -0.02136    0.36524
  7 Ru   -0.00002   -0.00880   -0.12823
  8 Ru    0.00017   -0.06463    0.23507
  9 O    -0.78081    0.00538    0.05849
 10 O     0.78080    0.00544    0.05851
 11 O    -0.00036   -0.01481   -0.09115
 12 O     0.00015    0.00136    0.07701
 13 Ru    0.00145   -0.27851   -0.02301
 14 Ru    0.00157    0.02005    0.02443
 15 O    -0.01136    0.00250    0.00401
 16 O     0.01149    0.00256    0.00417
 17 O    -0.00283    0.43155   -0.45169
 18 O    -0.00065   -0.10423   -0.08129
 19 Ru    0.00277    0.12213    0.20490
 20 Ru    0.00971    0.03787    1.73303
 21 O    -0.18907    0.32681    0.10156
 22 O     0.19157    0.32959    0.10608
 23 O     0.00076    0.00565   -0.22031
 24 O    -0.00008    0.00003    1.98997
 25 Ru    0.00010    0.02214   -2.41010
 26 Ru    0.00001    0.00301    1.50683
 27 O    -1.20821   -0.00341   -0.58819
 28 O     1.20821   -0.00339   -0.58814
 29 O    -0.00005   -0.00841   -0.25120
 30 O     0.00000    0.00738    0.35797
 31 Ru   -0.00002    0.01752   -0.16224
 32 Ru    0.00012   -0.00737    0.26632
 33 O    -0.84835   -0.00432    0.02159
 34 O     0.84838   -0.00424    0.02181
 35 O    -0.00034   -0.01491   -0.13164
 36 O    -0.00027   -0.07025    0.00901
 37 Ru    0.00027    0.18708   -0.67437
 38 Ru    0.00164   -0.02632    0.02121
 39 O    -0.00179    0.01023   -0.02284
 40 O     0.00238    0.00898   -0.02338
 41 O     0.00399   -0.44587   -0.68645
 42 O    -0.00138    0.07612   -0.06999
 43 Ru   -0.00074   -0.00505    0.11382
 44 Ru   -0.03020    0.33113    3.47215
 45 O     2.48998   -0.50247   -2.91783
 46 O    -2.46125   -0.48499   -2.89861
 47 O    -0.00129   -0.02841   -0.22720
 48 O    -0.00000    0.02139    2.02784
 49 Ru    0.00022   -0.01932   -2.42086
 50 Ru   -0.00000    0.00710    1.49358
 51 O    -1.21531   -0.00050   -0.59155
 52 O     1.21523   -0.00053   -0.59157
 53 O    -0.00006    0.00710   -0.18069
 54 O     0.00002    0.01204    0.35984
 55 Ru   -0.00017   -0.00684   -0.17358
 56 Ru    0.00020    0.08532    0.25291
 57 O    -0.86122   -0.00438    0.03701
 58 O     0.86143   -0.00419    0.03735
 59 O    -0.00030    0.02669   -0.13223
 60 O    -0.00054    0.00708   -0.28059
 61 Ru    0.00194    0.09255    0.03758
 62 Ru    0.00179   -0.00910    0.01675
 63 O    -0.02140   -0.00380    0.00326
 64 O     0.02216   -0.00302    0.00293
 65 O     0.00067   -0.04478    0.15626
 66 O    -0.00116    0.03878   -0.04658
 67 Ru   -0.00001   -0.06059    0.23658
 68 Ru   -0.00177   -0.18038    0.04225
 69 O     0.09707   -0.01608   -0.13269
 70 O    -0.09645   -0.02310   -0.13184
 71 O    -0.00069   -0.00428   -0.18976
 72 N     0.01675    6.34036    0.74784
 73 N    -0.05285   -6.12731    1.61267

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.208643    2.358026   22.714311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215237    3.991235   22.667439    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:47:05  -4.26   +inf  -522.767480    3      1      
iter:   2  10:50:26  -3.57  -2.97  -523.841489    3      1      
iter:   3  10:53:41  -3.70  -2.09  -522.764067    3      1      
iter:   4  10:57:01  -4.51  -3.31  -522.764964    3      1      
iter:   5  11:00:23  -5.17  -3.52  -522.765697    3      1      
iter:   6  11:03:43  -5.65  -3.97  -522.765510    2      1      
iter:   7  11:07:03  -6.06  -4.07  -522.765999    2      1      
iter:   8  11:10:22  -6.10  -4.38  -522.766694    2      1      
iter:   9  11:13:40  -6.06  -4.21  -522.763974    2      1      
iter:  10  11:16:58  -6.08  -3.71  -522.766225    2      1      
iter:  11  11:20:16  -6.18  -4.57  -522.766184    2      1      
iter:  12  11:23:35  -6.67  -4.41  -522.765889    2      1      
iter:  13  11:26:54  -6.79  -4.56  -522.765972    2      1      
iter:  14  11:30:13  -7.21  -4.87  -522.766086    2      1      
iter:  15  11:33:31  -7.43  -4.78  -522.765816    2      1      

Converged after 15 iterations.

Dipole moment: (-54.129165, -37.380705, -0.316960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +311.561628
Potential:     -477.230187
External:        +0.000000
XC:            -372.340218
Entropy (-ST):   -1.891736
Local:          +16.188830
--------------------------
Free energy:   -523.711684
Extrapolated:  -522.765816

Fermi level: -6.11833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17653    0.14256
  0   340     -6.12756    0.11624
  0   341     -6.09905    0.10043
  0   342     -6.06100    0.08010

  1   339     -6.20267    0.31075
  1   340     -6.13901    0.24511
  1   341     -6.09444    0.19581
  1   342     -6.08102    0.18124



Forces in eV/Ang:
  0 O    -0.00005   -0.02076    2.01083
  1 Ru   -0.00009    0.00016   -2.40512
  2 Ru   -0.00001   -0.01064    1.47986
  3 O    -1.16019    0.00442   -0.56633
  4 O     1.16024    0.00437   -0.56629
  5 O    -0.00008   -0.00584   -0.16420
  6 O     0.00002   -0.02152    0.36445
  7 Ru   -0.00004   -0.00867   -0.12890
  8 Ru    0.00015   -0.06476    0.23487
  9 O    -0.78090    0.00561    0.05803
 10 O     0.78090    0.00565    0.05805
 11 O    -0.00038   -0.01476   -0.09113
 12 O     0.00013    0.00245    0.07738
 13 Ru    0.00181   -0.27938   -0.02811
 14 Ru    0.00155    0.02032    0.02350
 15 O    -0.01063    0.00281    0.00418
 16 O     0.01093    0.00273    0.00430
 17 O    -0.00292    0.43904   -0.45673
 18 O    -0.00074   -0.10634   -0.08088
 19 Ru    0.00242    0.12483    0.19985
 20 Ru    0.00640    0.02065    1.74610
 21 O    -0.18727    0.32704    0.10161
 22 O     0.19005    0.33102    0.10652
 23 O     0.00088    0.00620   -0.22201
 24 O    -0.00008   -0.00032    1.98870
 25 Ru    0.00010    0.02168   -2.41065
 26 Ru    0.00001    0.00264    1.50670
 27 O    -1.20892   -0.00361   -0.58772
 28 O     1.20893   -0.00359   -0.58765
 29 O    -0.00006   -0.00852   -0.25084
 30 O     0.00001    0.00742    0.35750
 31 Ru   -0.00002    0.01723   -0.16276
 32 Ru    0.00014   -0.00733    0.26621
 33 O    -0.84845   -0.00451    0.02126
 34 O     0.84847   -0.00444    0.02147
 35 O    -0.00035   -0.01505   -0.13165
 36 O    -0.00031   -0.07093    0.00913
 37 Ru    0.00042    0.18499   -0.68623
 38 Ru    0.00166   -0.02703    0.02043
 39 O    -0.00118    0.01009   -0.02256
 40 O     0.00175    0.00898   -0.02318
 41 O     0.00392   -0.45516   -0.69188
 42 O    -0.00115    0.07782   -0.06974
 43 Ru   -0.00135   -0.00653    0.10589
 44 Ru   -0.02923    0.35349    3.49402
 45 O     2.51959   -0.50878   -2.91893
 46 O    -2.48585   -0.49412   -2.89480
 47 O    -0.00124   -0.02966   -0.22848
 48 O    -0.00000    0.02190    2.02693
 49 Ru    0.00020   -0.01958   -2.42099
 50 Ru   -0.00000    0.00755    1.49362
 51 O    -1.21622   -0.00053   -0.59111
 52 O     1.21616   -0.00056   -0.59111
 53 O    -0.00006    0.00744   -0.18018
 54 O     0.00002    0.01216    0.35923
 55 Ru   -0.00016   -0.00670   -0.17419
 56 Ru    0.00020    0.08568    0.25377
 57 O    -0.86132   -0.00439    0.03672
 58 O     0.86151   -0.00422    0.03704
 59 O    -0.00031    0.02687   -0.13250
 60 O    -0.00063    0.00616   -0.28426
 61 Ru    0.00200    0.09558    0.03336
 62 Ru    0.00182   -0.00919    0.01616
 63 O    -0.02112   -0.00374    0.00348
 64 O     0.02178   -0.00300    0.00316
 65 O     0.00060   -0.04443    0.15610
 66 O    -0.00112    0.03929   -0.04660
 67 Ru   -0.00000   -0.06012    0.23019
 68 Ru   -0.00144   -0.18121    0.04324
 69 O     0.09853   -0.01652   -0.13172
 70 O    -0.09789   -0.02342   -0.13059
 71 O    -0.00062   -0.00430   -0.19116
 72 N     0.01716    6.23932    0.77083
 73 N    -0.05096   -6.02295    1.61504

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          O       N Ru            
           Ru   ON    O           
        O         RuO             
         Ru   O     O             
       Ru   Ou  RuO               
        O     O    Ru   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.212924    2.351260   22.708410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218398    4.001411   22.655334    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:46:51  -3.26   +inf  -522.685492    3      1      
iter:   2  11:50:09  -3.29  -2.87  -524.208856    3      1      
iter:   3  11:53:28  -3.69  -1.94  -522.657622    3      1      
iter:   4  11:56:46  -4.02  -2.77  -522.650612    3      1      
iter:   5  12:00:03  -4.41  -2.86  -522.636275    3      1      
iter:   6  12:03:20  -4.73  -3.26  -522.638360    3      1      
iter:   7  12:06:38  -5.12  -3.65  -522.638867    2      1      
iter:   8  12:09:56  -5.07  -3.82  -522.638314    2      1      
iter:   9  12:13:14  -4.80  -3.75  -522.640761    2      1      
iter:  10  12:16:32  -5.08  -3.97  -522.639088    2      1      
iter:  11  12:19:51  -5.46  -3.99  -522.640166    2      1      
iter:  12  12:23:09  -6.00  -4.33  -522.639688    2      1      
iter:  13  12:26:27  -6.18  -4.45  -522.640591    2      1      
iter:  14  12:29:42  -6.57  -4.18  -522.639768    2      1      
iter:  15  12:32:55  -6.78  -4.50  -522.639851    2      1      
iter:  16  12:36:09  -6.80  -4.66  -522.639466    2      1      
iter:  17  12:39:18  -7.09  -4.38  -522.639875    2      1      
iter:  18  12:42:33  -7.33  -4.75  -522.639726    2      1      
iter:  19  12:45:39  -7.34  -4.68  -522.640714    2      1      
iter:  20  12:48:45  -7.30  -4.24  -522.639881    2      1      
iter:  21  12:51:51  -7.82  -4.93  -522.639939    2      1      

Converged after 21 iterations.

Dipole moment: (-54.129538, -37.381679, -0.315060) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +312.414037
Potential:     -477.901050
External:        +0.000000
XC:            -372.391977
Entropy (-ST):   -1.897439
Local:          +16.187771
--------------------------
Free energy:   -523.588659
Extrapolated:  -522.639939

Fermi level: -6.11699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.17606    0.14300
  0   340     -6.12754    0.11697
  0   341     -6.09825    0.10073
  0   342     -6.05974    0.08015

  1   339     -6.20040    0.30987
  1   340     -6.13702    0.24440
  1   341     -6.09352    0.19626
  1   342     -6.07834    0.17980



Forces in eV/Ang:
  0 O    -0.00009   -0.02132    2.00934
  1 Ru   -0.00006    0.00094   -2.40534
  2 Ru   -0.00001   -0.01093    1.47812
  3 O    -1.15906    0.00442   -0.56689
  4 O     1.15908    0.00436   -0.56683
  5 O    -0.00010   -0.00684   -0.16333
  6 O     0.00004   -0.02194    0.36468
  7 Ru   -0.00008   -0.00941   -0.12841
  8 Ru    0.00015   -0.06537    0.23579
  9 O    -0.78047    0.00576    0.05717
 10 O     0.78050    0.00579    0.05714
 11 O    -0.00047   -0.01453   -0.09064
 12 O    -0.00019    0.00438    0.08054
 13 Ru    0.00340   -0.28806   -0.04282
 14 Ru    0.00159    0.02129    0.02185
 15 O    -0.00928    0.00317    0.00498
 16 O     0.00986    0.00277    0.00494
 17 O    -0.00267    0.46169   -0.46578
 18 O    -0.00059   -0.11254   -0.08052
 19 Ru    0.00093    0.12942    0.20071
 20 Ru    0.00136   -0.00834    1.86271
 21 O    -0.18559    0.32763    0.10605
 22 O     0.18948    0.33464    0.11224
 23 O    -0.00004    0.00828   -0.21608
 24 O    -0.00011    0.00026    1.98731
 25 Ru    0.00010    0.02171   -2.41014
 26 Ru    0.00002    0.00293    1.50492
 27 O    -1.20729   -0.00353   -0.58829
 28 O     1.20732   -0.00350   -0.58817
 29 O    -0.00008   -0.00749   -0.24960
 30 O     0.00002    0.00800    0.35753
 31 Ru   -0.00002    0.01721   -0.16154
 32 Ru    0.00019   -0.00640    0.26716
 33 O    -0.84807   -0.00452    0.02062
 34 O     0.84807   -0.00444    0.02084
 35 O    -0.00040   -0.01520   -0.13151
 36 O    -0.00061   -0.07261    0.01152
 37 Ru    0.00102    0.18375   -0.72220
 38 Ru    0.00172   -0.02900    0.01953
 39 O     0.00050    0.01046   -0.02140
 40 O    -0.00001    0.00935   -0.02235
 41 O     0.00455   -0.48577   -0.71880
 42 O    -0.00083    0.08300   -0.06880
 43 Ru   -0.00587   -0.00611    0.09560
 44 Ru   -0.03664    0.42500    3.61603
 45 O     2.62008   -0.52649   -2.92877
 46 O    -2.55957   -0.51459   -2.88483
 47 O    -0.00188   -0.03307   -0.22222
 48 O     0.00001    0.02184    2.02661
 49 Ru    0.00020   -0.02033   -2.42116
 50 Ru    0.00000    0.00758    1.49245
 51 O    -1.21510   -0.00063   -0.59169
 52 O     1.21505   -0.00065   -0.59167
 53 O    -0.00006    0.00722   -0.17792
 54 O     0.00003    0.01207    0.35891
 55 Ru   -0.00017   -0.00607   -0.17364
 56 Ru    0.00019    0.08602    0.25702
 57 O    -0.86103   -0.00448    0.03587
 58 O     0.86120   -0.00434    0.03614
 59 O    -0.00039    0.02696   -0.13320
 60 O    -0.00123    0.00432   -0.29230
 61 Ru    0.00312    0.10520    0.02156
 62 Ru    0.00206   -0.00977    0.01676
 63 O    -0.02045   -0.00369    0.00373
 64 O     0.02134   -0.00269    0.00336
 65 O     0.00029   -0.04313    0.15415
 66 O    -0.00088    0.04129   -0.04624
 67 Ru   -0.00097   -0.05860    0.23182
 68 Ru    0.00021   -0.18455    0.04474
 69 O     0.10436   -0.01238   -0.12829
 70 O    -0.10275   -0.02132   -0.12586
 71 O    -0.00053   -0.00528   -0.18986
 72 N     0.04949    5.72576    0.67444
 73 N    -0.05380   -5.58350    1.59442

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu     N Ru            
            O   ON    O           
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   O     O         
        O Ru       Ru             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224663    2.330091   22.687793    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225477    4.026616   22.625091    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:59:53  -2.39   +inf  -522.434796    3      1      
iter:   2  13:03:13  -2.79  -2.75  -524.765475    3      1      
iter:   3  13:06:32  -3.24  -1.85  -522.489743    3      1      
iter:   4  13:09:50  -3.55  -2.42  -522.456366    3      1      
iter:   5  13:13:08  -3.81  -2.48  -522.387065    3      1      
iter:   6  13:16:27  -4.06  -2.66  -522.349878    3      1      
iter:   7  13:19:46  -4.25  -3.06  -522.348695    2      1      
iter:   8  13:23:05  -4.38  -3.48  -522.355971    3      1      
iter:   9  13:26:25  -3.92  -2.85  -522.346705    3      1      
iter:  10  13:29:44  -4.31  -3.73  -522.346591    2      1      
iter:  11  13:33:02  -4.52  -3.76  -522.349880    3      1      
iter:  12  13:36:21  -4.83  -3.52  -522.347046    3      1      
iter:  13  13:39:39  -5.34  -3.86  -522.346938    2      1      
iter:  14  13:42:56  -5.64  -4.01  -522.347819    2      1      
iter:  15  13:46:09  -5.77  -3.95  -522.345004    2      1      
iter:  16  13:49:24  -6.03  -3.74  -522.346368    2      1      
iter:  17  13:52:39  -6.40  -4.14  -522.346721    2      1      
iter:  18  13:55:53  -6.53  -4.25  -522.346214    2      1      
iter:  19  13:59:03  -6.49  -3.95  -522.346622    2      1      
iter:  20  14:02:12  -6.64  -4.22  -522.347117    2      1      
iter:  21  14:05:17  -7.12  -4.51  -522.346718    2      1      
iter:  22  14:08:21  -7.22  -4.28  -522.347335    2      1      
iter:  23  14:11:26  -7.29  -4.61  -522.347468    2      1      
iter:  24  14:14:28  -7.12  -4.50  -522.346745    2      1      
iter:  25  14:17:33  -7.13  -4.18  -522.347143    2      1      
iter:  26  14:20:38  -7.43  -4.54  -522.347430    2      1      

Converged after 26 iterations.

Dipole moment: (-54.130389, -37.388193, -0.303483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +315.294416
Potential:     -480.224509
External:        +0.000000
XC:            -372.647205
Entropy (-ST):   -1.907364
Local:          +16.183549
--------------------------
Free energy:   -523.301112
Extrapolated:  -522.347430

Fermi level: -6.10705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16851    0.14422
  0   340     -6.12094    0.11882
  0   341     -6.08979    0.10155
  0   342     -6.05163    0.08109

  1   339     -6.18827    0.30781
  1   340     -6.12554    0.24271
  1   341     -6.08590    0.19881
  1   342     -6.06532    0.17652



Forces in eV/Ang:
  0 O    -0.00022   -0.02220    2.00856
  1 Ru    0.00016    0.00329   -2.40515
  2 Ru   -0.00003   -0.01125    1.47619
  3 O    -1.15995    0.00475   -0.56617
  4 O     1.15985    0.00464   -0.56607
  5 O    -0.00018   -0.00948   -0.16298
  6 O     0.00009   -0.02310    0.36590
  7 Ru   -0.00018   -0.01097   -0.12716
  8 Ru    0.00022   -0.06621    0.23901
  9 O    -0.78037    0.00648    0.05627
 10 O     0.78050    0.00646    0.05619
 11 O    -0.00076   -0.01379   -0.09088
 12 O    -0.00081    0.00542    0.08665
 13 Ru    0.00645   -0.30672   -0.08820
 14 Ru    0.00175    0.02480    0.01843
 15 O    -0.00408    0.00343    0.00944
 16 O     0.00600    0.00233    0.00899
 17 O     0.00118    0.52181   -0.50674
 18 O     0.00025   -0.12898   -0.07768
 19 Ru   -0.00331    0.13948    0.19138
 20 Ru   -0.02719   -0.09705    2.13362
 21 O    -0.17306    0.31181    0.10140
 22 O     0.17983    0.33009    0.11081
 23 O    -0.00091    0.01823   -0.20140
 24 O    -0.00019    0.00109    1.98642
 25 Ru    0.00004    0.02195   -2.40897
 26 Ru    0.00004    0.00356    1.50287
 27 O    -1.20692   -0.00336   -0.58783
 28 O     1.20711   -0.00332   -0.58759
 29 O    -0.00019   -0.00470   -0.24846
 30 O     0.00005    0.00957    0.35832
 31 Ru   -0.00008    0.01715   -0.15814
 32 Ru    0.00044   -0.00517    0.27022
 33 O    -0.84763   -0.00467    0.01977
 34 O     0.84762   -0.00459    0.02002
 35 O    -0.00057   -0.01600   -0.13291
 36 O    -0.00122   -0.07423    0.01479
 37 Ru    0.00220    0.18127   -0.81296
 38 Ru    0.00169   -0.03495    0.01832
 39 O     0.00791    0.01096   -0.01504
 40 O    -0.00721    0.01018   -0.01727
 41 O     0.00724   -0.55517   -0.79735
 42 O     0.00026    0.09623   -0.06472
 43 Ru   -0.01377   -0.00572    0.06005
 44 Ru   -0.05723    0.57906    3.94152
 45 O     2.88992   -0.55557   -2.94863
 46 O    -2.76141   -0.55964   -2.86345
 47 O    -0.00265   -0.04431   -0.20378
 48 O     0.00002    0.02178    2.02822
 49 Ru    0.00019   -0.02284   -2.42098
 50 Ru   -0.00001    0.00735    1.49157
 51 O    -1.21600   -0.00115   -0.59102
 52 O     1.21596   -0.00111   -0.59090
 53 O    -0.00017    0.00687   -0.17422
 54 O     0.00004    0.01193    0.35928
 55 Ru   -0.00011   -0.00470   -0.17251
 56 Ru    0.00039    0.08700    0.26942
 57 O    -0.86121   -0.00482    0.03520
 58 O     0.86122   -0.00488    0.03527
 59 O    -0.00061    0.02735   -0.13555
 60 O    -0.00253    0.00231   -0.31084
 61 Ru    0.00504    0.12445   -0.01758
 62 Ru    0.00256   -0.01098    0.01879
 63 O    -0.01638   -0.00270    0.00718
 64 O     0.01794   -0.00135    0.00671
 65 O    -0.00023   -0.04130    0.14837
 66 O    -0.00012    0.04615   -0.04356
 67 Ru   -0.00361   -0.05414    0.22153
 68 Ru    0.00469   -0.19131    0.02314
 69 O     0.12029    0.01113   -0.13384
 70 O    -0.11592   -0.00260   -0.12786
 71 O     0.00045   -0.00761   -0.18784
 72 N    -0.03459    4.32457    0.46689
 73 N    -0.01594   -4.08434    1.40116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu     N Ru            
            O   ON    O           
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.233679    2.316797   22.664048    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235394    4.056960   22.600989    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:29  -2.48   +inf  -522.269818    3      1      
iter:   2  14:31:49  -2.67  -2.65  -526.776474    3      1      
iter:   3  14:35:08  -3.04  -1.72  -522.192831    3      1      
iter:   4  14:38:25  -3.55  -2.67  -522.188116    3      1      
iter:   5  14:41:43  -3.94  -2.67  -522.184257    3      1      
iter:   6  14:45:01  -4.13  -2.68  -522.164362    3      1      
iter:   7  14:48:19  -4.14  -2.82  -522.148118    3      1      
iter:   8  14:51:39  -4.25  -3.46  -522.153955    3      1      
iter:   9  14:54:59  -3.91  -2.90  -522.159804    3      1      
iter:  10  14:58:19  -4.48  -3.15  -522.144515    3      1      
iter:  11  15:01:38  -4.78  -3.53  -522.145220    3      1      
iter:  12  15:04:58  -4.98  -3.81  -522.148761    3      1      
iter:  13  15:08:18  -5.27  -3.64  -522.145162    2      1      
iter:  14  15:11:39  -5.68  -3.95  -522.146927    2      1      
iter:  15  15:14:54  -5.86  -3.93  -522.145287    2      1      
iter:  16  15:18:09  -5.95  -4.06  -522.145285    2      1      
iter:  17  15:21:16  -6.18  -3.96  -522.145757    2      1      
iter:  18  15:24:22  -6.70  -4.33  -522.145911    2      1      
iter:  19  15:27:28  -6.82  -4.41  -522.145728    2      1      
iter:  20  15:30:33  -6.79  -4.33  -522.146691    2      1      
iter:  21  15:33:39  -7.20  -4.39  -522.146050    2      1      
iter:  22  15:36:44  -7.50  -4.57  -522.146032    2      1      

Converged after 22 iterations.

Dipole moment: (-54.130218, -37.402138, -0.287074) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +318.217785
Potential:     -482.603905
External:        +0.000000
XC:            -372.980023
Entropy (-ST):   -1.905735
Local:          +16.172979
--------------------------
Free energy:   -523.098900
Extrapolated:  -522.146032

Fermi level: -6.09349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15722    0.14537
  0   340     -6.10976    0.12013
  0   341     -6.07733    0.10215
  0   342     -6.03911    0.08162

  1   339     -6.17327    0.30645
  1   340     -6.11222    0.24297
  1   341     -6.08182    0.20927
  1   342     -6.05748    0.18264



Forces in eV/Ang:
  0 O    -0.00036   -0.02289    2.00412
  1 Ru    0.00035    0.00504   -2.40814
  2 Ru   -0.00005   -0.01167    1.47369
  3 O    -1.15748    0.00517   -0.56753
  4 O     1.15729    0.00498   -0.56737
  5 O    -0.00034   -0.01224   -0.16229
  6 O     0.00016   -0.02413    0.36606
  7 Ru   -0.00027   -0.01215   -0.12622
  8 Ru    0.00058   -0.06617    0.24067
  9 O    -0.78040    0.00716    0.05606
 10 O     0.78053    0.00727    0.05587
 11 O    -0.00101   -0.01314   -0.09013
 12 O    -0.00136    0.00167    0.09469
 13 Ru    0.00665   -0.32194   -0.13450
 14 Ru    0.00178    0.02870    0.01527
 15 O     0.00132    0.00325    0.01274
 16 O     0.00196    0.00209    0.01218
 17 O     0.00582    0.56647   -0.54951
 18 O     0.00052   -0.14203   -0.07049
 19 Ru   -0.00713    0.14796    0.18297
 20 Ru   -0.05703   -0.17166    2.35603
 21 O    -0.15531    0.28472    0.09617
 22 O     0.16432    0.30965    0.11038
 23 O    -0.00140    0.02700   -0.18537
 24 O    -0.00032    0.00150    1.98191
 25 Ru   -0.00009    0.02211   -2.41156
 26 Ru    0.00005    0.00420    1.50045
 27 O    -1.20365   -0.00328   -0.58983
 28 O     1.20409   -0.00321   -0.58952
 29 O    -0.00030   -0.00155   -0.24804
 30 O     0.00010    0.01091    0.35801
 31 Ru   -0.00020    0.01681   -0.15506
 32 Ru    0.00074   -0.00612    0.27223
 33 O    -0.84685   -0.00475    0.01932
 34 O     0.84684   -0.00463    0.01965
 35 O    -0.00078   -0.01685   -0.13320
 36 O    -0.00167   -0.07531    0.01900
 37 Ru    0.00297    0.18512   -0.88824
 38 Ru    0.00141   -0.04059    0.01696
 39 O     0.01866    0.01195   -0.01034
 40 O    -0.01694    0.01077   -0.01385
 41 O     0.01464   -0.58506   -0.90058
 42 O     0.00015    0.10352   -0.05625
 43 Ru   -0.01631   -0.00158    0.02516
 44 Ru   -0.10645    0.66153    4.23392
 45 O     3.13948   -0.55969   -2.94368
 46 O    -2.93935   -0.56322   -2.83681
 47 O    -0.00361   -0.05481   -0.18393
 48 O     0.00002    0.02178    2.02500
 49 Ru    0.00038   -0.02484   -2.42390
 50 Ru   -0.00005    0.00717    1.48972
 51 O    -1.21351   -0.00170   -0.59250
 52 O     1.21340   -0.00161   -0.59229
 53 O    -0.00035    0.00701   -0.17048
 54 O     0.00009    0.01200    0.35893
 55 Ru   -0.00005   -0.00328   -0.17162
 56 Ru    0.00080    0.08811    0.28050
 57 O    -0.86134   -0.00535    0.03520
 58 O     0.86118   -0.00563    0.03520
 59 O    -0.00077    0.02733   -0.13643
 60 O    -0.00329    0.00895   -0.31933
 61 Ru    0.00609    0.12760   -0.06517
 62 Ru    0.00276   -0.01098    0.01979
 63 O    -0.00912   -0.00228    0.00886
 64 O     0.01235   -0.00046    0.00851
 65 O    -0.00019   -0.04308    0.13318
 66 O     0.00088    0.05238   -0.03826
 67 Ru   -0.00790   -0.05968    0.20966
 68 Ru    0.00852   -0.19843   -0.01334
 69 O     0.13793    0.05757   -0.14406
 70 O    -0.12936    0.03385   -0.13414
 71 O     0.00143   -0.00592   -0.18440
 72 N    -0.09701    3.02324    0.42366
 73 N    -0.01641   -2.85823    1.16253

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N Ru            
            O    N    O           
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.239231    2.311821   22.640176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247227    4.090623   22.582912    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:36  -2.59   +inf  -522.808140    3      1      
iter:   2  15:47:57  -1.91  -2.17  -557.739487    37     1      
iter:   3  15:51:18  -2.29  -1.36  -522.336237    4      1      
iter:   4  15:54:40  -2.95  -2.32  -522.110304    4      1      
iter:   5  15:58:01  -3.61  -2.56  -522.050914    3      1      
iter:   6  16:01:22  -3.94  -2.81  -522.040098    3      1      
iter:   7  16:04:44  -4.16  -2.94  -522.031214    2      1      
iter:   8  16:08:05  -3.93  -3.05  -522.045726    2      1      
iter:   9  16:11:27  -4.23  -3.04  -522.032612    3      1      
iter:  10  16:14:48  -4.32  -3.36  -522.025158    3      1      
iter:  11  16:18:08  -4.81  -3.36  -522.027066    3      1      
iter:  12  16:21:29  -5.05  -3.83  -522.029613    3      1      
iter:  13  16:24:49  -5.37  -3.61  -522.026086    2      1      
iter:  14  16:28:10  -5.68  -4.02  -522.027509    2      1      
iter:  15  16:31:29  -5.97  -4.05  -522.027172    2      1      
iter:  16  16:34:46  -6.06  -4.16  -522.026202    2      1      
iter:  17  16:37:59  -6.51  -4.08  -522.027330    2      1      
iter:  18  16:41:05  -6.37  -4.07  -522.026521    2      1      
iter:  19  16:44:12  -6.47  -4.21  -522.026139    2      1      
iter:  20  16:47:18  -6.87  -4.13  -522.026450    2      1      
iter:  21  16:50:24  -6.94  -4.33  -522.026902    2      1      
iter:  22  16:53:29  -7.60  -4.81  -522.026707    2      1      

Converged after 22 iterations.

Dipole moment: (-54.129589, -37.420198, -0.271178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +320.989078
Potential:     -484.898522
External:        +0.000000
XC:            -373.338433
Entropy (-ST):   -1.893370
Local:          +16.167855
--------------------------
Free energy:   -522.973392
Extrapolated:  -522.026707

Fermi level: -6.07884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.14406    0.14611
  0   340     -6.09682    0.12107
  0   341     -6.06365    0.10269
  0   342     -6.02492    0.08186

  1   339     -6.15765    0.30552
  1   340     -6.10587    0.25207
  1   341     -6.07930    0.22273
  1   342     -6.04766    0.18785



Forces in eV/Ang:
  0 O    -0.00045   -0.02261    2.00564
  1 Ru    0.00043    0.00701   -2.40671
  2 Ru   -0.00006   -0.01143    1.47568
  3 O    -1.15743    0.00581   -0.56737
  4 O     1.15723    0.00553   -0.56714
  5 O    -0.00054   -0.01401   -0.16354
  6 O     0.00023   -0.02476    0.36776
  7 Ru   -0.00034   -0.01220   -0.12445
  8 Ru    0.00116   -0.06551    0.24403
  9 O    -0.78101    0.00757    0.05575
 10 O     0.78108    0.00794    0.05538
 11 O    -0.00114   -0.01284   -0.09023
 12 O    -0.00172   -0.00757    0.10023
 13 Ru    0.00375   -0.33305   -0.17523
 14 Ru    0.00183    0.03209    0.01367
 15 O     0.00600    0.00239    0.01415
 16 O    -0.00167    0.00181    0.01354
 17 O     0.00924    0.60017   -0.57958
 18 O     0.00109   -0.15170   -0.06274
 19 Ru   -0.00962    0.15145    0.18168
 20 Ru   -0.06976   -0.23878    2.57135
 21 O    -0.13788    0.25406    0.08562
 22 O     0.14772    0.27979    0.10502
 23 O    -0.00192    0.03415   -0.16396
 24 O    -0.00043    0.00053    1.98380
 25 Ru   -0.00027    0.02174   -2.41109
 26 Ru    0.00004    0.00362    1.50255
 27 O    -1.20335   -0.00332   -0.59038
 28 O     1.20406   -0.00320   -0.59008
 29 O    -0.00040    0.00068   -0.25043
 30 O     0.00015    0.01178    0.35938
 31 Ru   -0.00032    0.01612   -0.15160
 32 Ru    0.00097   -0.00884    0.27602
 33 O    -0.84655   -0.00477    0.01840
 34 O     0.84652   -0.00457    0.01888
 35 O    -0.00102   -0.01757   -0.13434
 36 O    -0.00198   -0.07381    0.02142
 37 Ru    0.00357    0.19305   -0.93994
 38 Ru    0.00119   -0.04532    0.01660
 39 O     0.03061    0.01361   -0.00759
 40 O    -0.02735    0.01129   -0.01233
 41 O     0.02497   -0.58248   -1.00884
 42 O    -0.00032    0.10671   -0.04716
 43 Ru   -0.01452    0.00435   -0.00007
 44 Ru   -0.17127    0.68962    4.52828
 45 O     3.33414   -0.54360   -2.93308
 46 O    -3.07346   -0.52696   -2.81977
 47 O    -0.00472   -0.06297   -0.15979
 48 O     0.00000    0.02221    2.02737
 49 Ru    0.00070   -0.02661   -2.42142
 50 Ru   -0.00012    0.00753    1.49182
 51 O    -1.21347   -0.00231   -0.59258
 52 O     1.21322   -0.00219   -0.59233
 53 O    -0.00054    0.00749   -0.16945
 54 O     0.00018    0.01216    0.36094
 55 Ru   -0.00002   -0.00241   -0.16987
 56 Ru    0.00122    0.08956    0.29323
 57 O    -0.86181   -0.00588    0.03513
 58 O     0.86154   -0.00631    0.03525
 59 O    -0.00086    0.02709   -0.13712
 60 O    -0.00347    0.02181   -0.31922
 61 Ru    0.00650    0.11904   -0.11176
 62 Ru    0.00271   -0.00959    0.02139
 63 O    -0.00002   -0.00246    0.00902
 64 O     0.00557   -0.00019    0.00878
 65 O     0.00054   -0.04894    0.11910
 66 O     0.00197    0.05784   -0.03323
 67 Ru   -0.01345   -0.07043    0.20674
 68 Ru    0.01137   -0.21160   -0.05859
 69 O     0.15592    0.12460   -0.16551
 70 O    -0.14218    0.08469   -0.15151
 71 O     0.00246   -0.00233   -0.17509
 72 N    -0.09313    1.92546    0.47319
 73 N    -0.07421   -1.81917    0.98144

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238630    2.321956   22.630689    ( 0.0000,  0.0000,  0.0000)
  73 N      3.254424    4.111909   22.582048    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:01:20  -3.25   +inf  -522.169194    3      1      
iter:   2  17:04:39  -2.65  -2.53  -530.248339    3      1      
iter:   3  17:07:57  -2.93  -1.61  -522.044709    4      1      
iter:   4  17:11:15  -3.61  -2.79  -522.010235    3      1      
iter:   5  17:14:29  -4.36  -3.24  -522.005042    3      1      
iter:   6  17:17:48  -4.75  -3.40  -522.005137    2      1      
iter:   7  17:21:07  -4.72  -3.52  -522.007479    2      1      
iter:   8  17:24:26  -5.44  -3.68  -522.003525    2      1      
iter:   9  17:27:47  -5.22  -3.51  -522.010876    2      1      
iter:  10  17:31:06  -5.28  -3.40  -522.007228    3      1      
iter:  11  17:34:24  -5.50  -3.68  -522.004595    3      1      
iter:  12  17:37:42  -5.52  -4.03  -522.005710    2      1      
iter:  13  17:41:01  -5.89  -4.01  -522.005420    2      1      
iter:  14  17:44:22  -6.16  -4.17  -522.004723    2      1      
iter:  15  17:47:43  -6.63  -4.43  -522.005756    2      1      
iter:  16  17:51:03  -6.68  -4.08  -522.005156    2      1      
iter:  17  17:54:19  -6.99  -4.43  -522.004913    2      1      
iter:  18  17:57:33  -7.22  -4.49  -522.005204    2      1      
iter:  19  18:00:37  -7.14  -4.52  -522.004919    2      1      
iter:  20  18:03:42  -7.09  -4.73  -522.004734    2      1      
iter:  21  18:06:47  -7.65  -4.55  -522.005200    2      1      

Converged after 21 iterations.

Dipole moment: (-54.129113, -37.432355, -0.268137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +321.587933
Potential:     -485.402928
External:        +0.000000
XC:            -373.416346
Entropy (-ST):   -1.886939
Local:          +16.169611
--------------------------
Free energy:   -522.948669
Extrapolated:  -522.005200

Fermi level: -6.07557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.14111    0.14627
  0   340     -6.09418    0.12142
  0   341     -6.06103    0.10304
  0   342     -6.02210    0.08209

  1   339     -6.15428    0.30543
  1   340     -6.10655    0.25637
  1   341     -6.07698    0.22379
  1   342     -6.04509    0.18862



Forces in eV/Ang:
  0 O    -0.00047   -0.02295    2.00837
  1 Ru    0.00033    0.00611   -2.40404
  2 Ru   -0.00005   -0.01207    1.47535
  3 O    -1.15670    0.00563   -0.56724
  4 O     1.15657    0.00530   -0.56696
  5 O    -0.00062   -0.01446   -0.16361
  6 O     0.00027   -0.02500    0.36845
  7 Ru   -0.00036   -0.01259   -0.12421
  8 Ru    0.00148   -0.06612    0.24588
  9 O    -0.78169    0.00736    0.05574
 10 O     0.78167    0.00793    0.05514
 11 O    -0.00112   -0.01273   -0.09021
 12 O    -0.00203   -0.01286    0.10356
 13 Ru    0.00257   -0.34579   -0.18385
 14 Ru    0.00185    0.03257    0.01433
 15 O     0.00602    0.00167    0.01504
 16 O    -0.00182    0.00145    0.01441
 17 O     0.00869    0.61879   -0.55363
 18 O     0.00167   -0.15433   -0.06038
 19 Ru   -0.00882    0.14781    0.18622
 20 Ru   -0.05838   -0.26233    2.65242
 21 O    -0.13587    0.24880    0.08309
 22 O     0.14498    0.27001    0.10533
 23 O    -0.00172    0.03490   -0.15468
 24 O    -0.00050    0.00084    1.98655
 25 Ru   -0.00028    0.02208   -2.40793
 26 Ru    0.00003    0.00441    1.50257
 27 O    -1.20274   -0.00315   -0.59059
 28 O     1.20351   -0.00301   -0.59028
 29 O    -0.00043    0.00194   -0.25212
 30 O     0.00015    0.01217    0.35954
 31 Ru   -0.00034    0.01592   -0.15061
 32 Ru    0.00096   -0.01013    0.27799
 33 O    -0.84679   -0.00465    0.01826
 34 O     0.84673   -0.00439    0.01882
 35 O    -0.00117   -0.01787   -0.13471
 36 O    -0.00228   -0.07571    0.02204
 37 Ru    0.00380    0.20338   -0.94817
 38 Ru    0.00119   -0.04584    0.01739
 39 O     0.03416    0.01463   -0.00699
 40 O    -0.03035    0.01124   -0.01217
 41 O     0.03053   -0.55777   -1.05383
 42 O    -0.00078    0.10709   -0.04351
 43 Ru   -0.01487    0.00966   -0.00042
 44 Ru   -0.21158    0.66077    4.60442
 45 O     3.38158   -0.51453   -2.93673
 46 O    -3.09747   -0.46748   -2.81889
 47 O    -0.00446   -0.06537   -0.15198
 48 O    -0.00001    0.02205    2.02964
 49 Ru    0.00095   -0.02618   -2.41844
 50 Ru   -0.00014    0.00734    1.49197
 51 O    -1.21273   -0.00224   -0.59258
 52 O     1.21237   -0.00214   -0.59233
 53 O    -0.00060    0.00751   -0.16954
 54 O     0.00021    0.01224    0.36116
 55 Ru   -0.00006   -0.00151   -0.16962
 56 Ru    0.00132    0.09061    0.29655
 57 O    -0.86210   -0.00598    0.03525
 58 O     0.86191   -0.00637    0.03555
 59 O    -0.00089    0.02672   -0.13736
 60 O    -0.00402    0.03444   -0.31354
 61 Ru    0.00851    0.10821   -0.12381
 62 Ru    0.00270   -0.00853    0.02308
 63 O     0.00346   -0.00278    0.00904
 64 O     0.00342   -0.00006    0.00885
 65 O     0.00082   -0.05673    0.11435
 66 O     0.00229    0.06029   -0.03055
 67 Ru   -0.01615   -0.07466    0.21608
 68 Ru    0.01265   -0.22414   -0.07331
 69 O     0.16319    0.16309   -0.18062
 70 O    -0.14663    0.10985   -0.16390
 71 O     0.00269   -0.00003   -0.17211
 72 N    -0.10432    1.69165    0.54661
 73 N    -0.02254   -1.63977    0.95971

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.235525    2.342967   22.625190    ( 0.0000,  0.0000,  0.0000)
  73 N      3.264642    4.136659   22.587303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:14:36  -3.05   +inf  -522.149289    3      1      
iter:   2  18:17:56  -2.47  -2.42  -533.048701    4      1      
iter:   3  18:21:14  -2.73  -1.59  -522.040071    4      1      
iter:   4  18:24:33  -3.49  -2.89  -522.012844    3      1      
iter:   5  18:27:51  -4.01  -3.21  -522.009672    3      1      
iter:   6  18:31:13  -4.34  -3.29  -522.001965    3      1      
iter:   7  18:34:33  -4.99  -3.45  -522.005063    2      1      
iter:   8  18:37:54  -5.17  -3.66  -522.002952    2      1      
iter:   9  18:41:14  -5.42  -3.86  -522.000995    2      1      
iter:  10  18:44:35  -5.63  -3.82  -522.003259    3      1      
iter:  11  18:47:51  -5.54  -3.78  -522.001442    3      1      
iter:  12  18:51:13  -5.80  -3.96  -522.000492    2      1      
iter:  13  18:54:33  -6.13  -4.17  -522.001368    2      1      
iter:  14  18:57:52  -6.47  -4.41  -522.001216    2      1      
iter:  15  19:01:07  -6.71  -4.58  -522.000884    2      1      
iter:  16  19:04:22  -6.97  -4.42  -522.001416    2      1      
iter:  17  19:07:36  -7.29  -4.61  -522.001412    2      1      
iter:  18  19:10:42  -7.47  -4.58  -522.001165    2      1      

Converged after 18 iterations.

Dipole moment: (-54.129636, -37.443453, -0.268140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +321.390367
Potential:     -485.246217
External:        +0.000000
XC:            -373.374854
Entropy (-ST):   -1.883887
Local:          +16.171482
--------------------------
Free energy:   -522.943108
Extrapolated:  -522.001165

Fermi level: -6.07595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.14195    0.14651
  0   340     -6.09445    0.12136
  0   341     -6.06136    0.10302
  0   342     -6.02281    0.08227

  1   339     -6.15484    0.30560
  1   340     -6.10736    0.25684
  1   341     -6.07657    0.22291
  1   342     -6.04516    0.18829



Forces in eV/Ang:
  0 O    -0.00055   -0.02248    2.00539
  1 Ru    0.00007    0.00629   -2.40857
  2 Ru   -0.00002   -0.01158    1.47817
  3 O    -1.15913    0.00606   -0.56638
  4 O     1.15914    0.00565   -0.56603
  5 O    -0.00070   -0.01376   -0.16450
  6 O     0.00034   -0.02481    0.36827
  7 Ru   -0.00032   -0.01161   -0.12547
  8 Ru    0.00180   -0.06660    0.24485
  9 O    -0.78285    0.00716    0.05554
 10 O     0.78264    0.00806    0.05450
 11 O    -0.00110   -0.01267   -0.09077
 12 O    -0.00280   -0.01876    0.10400
 13 Ru    0.00316   -0.35749   -0.18623
 14 Ru    0.00180    0.03266    0.01437
 15 O     0.00479    0.00130    0.01624
 16 O    -0.00130    0.00126    0.01525
 17 O     0.00705    0.63190   -0.51564
 18 O     0.00257   -0.15467   -0.05870
 19 Ru   -0.00689    0.14656    0.18022
 20 Ru   -0.02722   -0.24438    2.74076
 21 O    -0.14038    0.25996    0.08562
 22 O     0.14849    0.27247    0.11062
 23 O    -0.00283    0.03363   -0.15367
 24 O    -0.00064   -0.00021    1.98372
 25 Ru   -0.00020    0.02217   -2.41322
 26 Ru    0.00003    0.00352    1.50560
 27 O    -1.20533   -0.00322   -0.58986
 28 O     1.20607   -0.00304   -0.58945
 29 O    -0.00047    0.00178   -0.25495
 30 O     0.00009    0.01193    0.35897
 31 Ru   -0.00032    0.01529   -0.15201
 32 Ru    0.00081   -0.01254    0.27680
 33 O    -0.84751   -0.00460    0.01788
 34 O     0.84742   -0.00425    0.01848
 35 O    -0.00143   -0.01828   -0.13537
 36 O    -0.00298   -0.07924    0.01936
 37 Ru    0.00427    0.22047   -0.94605
 38 Ru    0.00134   -0.04592    0.01691
 39 O     0.03522    0.01569   -0.00652
 40 O    -0.03123    0.01055   -0.01245
 41 O     0.03561   -0.51374   -1.10209
 42 O    -0.00115    0.10497   -0.04031
 43 Ru   -0.01919    0.01516   -0.00379
 44 Ru   -0.26693    0.59508    4.61261
 45 O     3.38230   -0.47928   -2.94251
 46 O    -3.07295   -0.37449   -2.81430
 47 O    -0.00318   -0.06842   -0.15687
 48 O    -0.00002    0.02238    2.02626
 49 Ru    0.00134   -0.02660   -2.42187
 50 Ru   -0.00012    0.00766    1.49467
 51 O    -1.21527   -0.00258   -0.59194
 52 O     1.21474   -0.00250   -0.59170
 53 O    -0.00063    0.00798   -0.17134
 54 O     0.00021    0.01249    0.36116
 55 Ru   -0.00016   -0.00135   -0.17076
 56 Ru    0.00138    0.09233    0.29536
 57 O    -0.86257   -0.00621    0.03522
 58 O     0.86259   -0.00637    0.03582
 59 O    -0.00099    0.02631   -0.13758
 60 O    -0.00563    0.05016   -0.30959
 61 Ru    0.01387    0.08556   -0.12739
 62 Ru    0.00283   -0.00688    0.02186
 63 O     0.00618   -0.00365    0.00871
 64 O     0.00251   -0.00013    0.00840
 65 O     0.00051   -0.06642    0.10902
 66 O     0.00256    0.06345   -0.02857
 67 Ru   -0.01877   -0.08081    0.21305
 68 Ru    0.01485   -0.23905   -0.07322
 69 O     0.16998    0.20010   -0.20184
 70 O    -0.15005    0.12640   -0.18055
 71 O     0.00256    0.00386   -0.17515
 72 N    -0.11585    1.56227    0.46432
 73 N    -0.02051   -1.75735    0.93068

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.233815    2.352481   22.622539    ( 0.0000,  0.0000,  0.0000)
  73 N      3.270049    4.147453   22.589717    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:33  -3.72   +inf  -522.070914    3      1      
iter:   2  19:21:54  -3.07  -2.72  -525.303025    2      1      
iter:   3  19:25:14  -3.30  -1.79  -522.006093    3      1      
iter:   4  19:28:35  -4.00  -3.33  -522.001092    3      1      
iter:   5  19:31:57  -4.58  -3.59  -522.001080    3      1      
iter:   6  19:35:18  -5.08  -3.83  -521.999396    3      1      
iter:   7  19:38:39  -5.32  -3.98  -522.000192    2      1      
iter:   8  19:42:00  -5.83  -4.08  -521.999689    2      1      
iter:   9  19:45:20  -5.97  -4.27  -521.998897    2      1      
iter:  10  19:48:41  -6.01  -4.32  -522.000198    2      1      
iter:  11  19:52:00  -6.37  -4.06  -521.999124    2      1      
iter:  12  19:55:19  -6.67  -4.33  -521.999077    2      1      
iter:  13  19:58:37  -6.97  -4.58  -521.999401    2      1      
iter:  14  20:01:47  -7.16  -4.67  -521.999324    2      1      
iter:  15  20:04:56  -7.37  -4.84  -521.999232    2      1      
iter:  16  20:08:00  -7.75  -4.98  -521.999333    2      1      

Converged after 16 iterations.

Dipole moment: (-54.129749, -37.448680, -0.268662) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +321.325441
Potential:     -485.197778
External:        +0.000000
XC:            -373.358873
Entropy (-ST):   -1.881687
Local:          +16.172721
--------------------------
Free energy:   -522.940176
Extrapolated:  -521.999333

Fermi level: -6.07594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.14211    0.14659
  0   340     -6.09441    0.12134
  0   341     -6.06153    0.10312
  0   342     -6.02293    0.08233

  1   339     -6.15480    0.30557
  1   340     -6.10773    0.25725
  1   341     -6.07611    0.22241
  1   342     -6.04528    0.18842



Forces in eV/Ang:
  0 O    -0.00057   -0.02238    2.00874
  1 Ru   -0.00005    0.00606   -2.40490
  2 Ru   -0.00001   -0.01158    1.47773
  3 O    -1.15794    0.00607   -0.56632
  4 O     1.15801    0.00561   -0.56592
  5 O    -0.00076   -0.01360   -0.16283
  6 O     0.00032   -0.02481    0.36901
  7 Ru   -0.00030   -0.01137   -0.12327
  8 Ru    0.00196   -0.06695    0.24762
  9 O    -0.78245    0.00699    0.05567
 10 O     0.78215    0.00802    0.05442
 11 O    -0.00109   -0.01274   -0.09001
 12 O    -0.00309   -0.02275    0.10440
 13 Ru    0.00390   -0.36316   -0.18590
 14 Ru    0.00174    0.03247    0.01486
 15 O     0.00389    0.00099    0.01587
 16 O    -0.00078    0.00113    0.01475
 17 O     0.00392    0.63902   -0.48759
 18 O     0.00315   -0.15501   -0.05923
 19 Ru   -0.00564    0.14526    0.18066
 20 Ru   -0.01259   -0.23890    2.76477
 21 O    -0.14206    0.26354    0.08480
 22 O     0.14932    0.27165    0.11159
 23 O    -0.00246    0.03287   -0.14887
 24 O    -0.00070   -0.00047    1.98714
 25 Ru   -0.00013    0.02213   -2.40966
 26 Ru    0.00003    0.00334    1.50537
 27 O    -1.20419   -0.00319   -0.58994
 28 O     1.20490   -0.00299   -0.58948
 29 O    -0.00047    0.00198   -0.25419
 30 O     0.00011    0.01192    0.35951
 31 Ru   -0.00031    0.01503   -0.14969
 32 Ru    0.00075   -0.01330    0.27949
 33 O    -0.84698   -0.00454    0.01790
 34 O     0.84687   -0.00415    0.01852
 35 O    -0.00156   -0.01830   -0.13475
 36 O    -0.00339   -0.08121    0.01929
 37 Ru    0.00448    0.22839   -0.94289
 38 Ru    0.00160   -0.04570    0.01776
 39 O     0.03600    0.01672   -0.00669
 40 O    -0.03194    0.01054   -0.01318
 41 O     0.04114   -0.49445   -1.12580
 42 O    -0.00112    0.10486   -0.04064
 43 Ru   -0.02187    0.01802   -0.00207
 44 Ru   -0.28965    0.57854    4.62073
 45 O     3.38353   -0.46922   -2.94408
 46 O    -3.06327   -0.33840   -2.80867
 47 O    -0.00432   -0.06855   -0.15298
 48 O    -0.00002    0.02244    2.02955
 49 Ru    0.00154   -0.02641   -2.41767
 50 Ru   -0.00010    0.00779    1.49442
 51 O    -1.21415   -0.00257   -0.59199
 52 O     1.21352   -0.00251   -0.59176
 53 O    -0.00066    0.00808   -0.17025
 54 O     0.00020    0.01258    0.36181
 55 Ru   -0.00021   -0.00115   -0.16832
 56 Ru    0.00142    0.09287    0.29764
 57 O    -0.86191   -0.00628    0.03532
 58 O     0.86204   -0.00632    0.03606
 59 O    -0.00104    0.02609   -0.13669
 60 O    -0.00643    0.05974   -0.30728
 61 Ru    0.01659    0.07655   -0.12687
 62 Ru    0.00290   -0.00622    0.02196
 63 O     0.00752   -0.00445    0.00829
 64 O     0.00198   -0.00031    0.00768
 65 O     0.00020   -0.07256    0.10781
 66 O     0.00269    0.06430   -0.02923
 67 Ru   -0.02049   -0.08469    0.21801
 68 Ru    0.01609   -0.24690   -0.07274
 69 O     0.17119    0.21475   -0.20722
 70 O    -0.14984    0.13076   -0.18506
 71 O     0.00252    0.00472   -0.17171
 72 N    -0.09923    1.52644    0.45865
 73 N    -0.02506   -1.76112    0.87216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.230722    2.376096   22.611173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.287436    4.183463   22.590694    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:15:50  -2.78   +inf  -521.973302    3      1      
iter:   2  20:19:11  -3.45  -3.01  -522.652569    3      1      
iter:   3  20:22:30  -3.71  -2.19  -521.971567    3      1      
iter:   4  20:25:48  -4.11  -3.07  -521.974391    3      1      
iter:   5  20:29:05  -4.48  -3.14  -521.970672    3      1      
iter:   6  20:32:26  -4.85  -3.70  -521.969834    3      1      
iter:   7  20:35:47  -5.03  -3.67  -521.968780    3      1      
iter:   8  20:39:08  -4.94  -3.73  -521.977673    2      1      
iter:   9  20:42:28  -5.03  -3.30  -521.967882    3      1      
iter:  10  20:45:48  -5.38  -3.80  -521.969217    3      1      
iter:  11  20:49:08  -5.68  -3.94  -521.969785    3      1      
iter:  12  20:52:30  -5.96  -3.97  -521.969430    2      1      
iter:  13  20:55:49  -6.13  -4.22  -521.969146    2      1      
iter:  14  20:59:09  -6.45  -4.36  -521.969872    2      1      
iter:  15  21:02:28  -6.73  -4.09  -521.968677    2      1      
iter:  16  21:05:43  -6.84  -4.35  -521.969049    2      1      
iter:  17  21:08:53  -7.04  -4.43  -521.969275    2      1      
iter:  18  21:11:59  -6.99  -4.38  -521.969000    2      1      
iter:  19  21:15:05  -6.88  -4.67  -521.968852    2      1      
iter:  20  21:18:12  -7.06  -4.70  -521.969248    2      1      
iter:  21  21:21:18  -7.20  -4.58  -521.968652    2      1      
iter:  22  21:24:24  -7.46  -4.52  -521.968894    2      1      

Converged after 22 iterations.

Dipole moment: (-54.130409, -37.464987, -0.264411) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +321.755530
Potential:     -485.552826
External:        +0.000000
XC:            -373.406997
Entropy (-ST):   -1.872968
Local:          +16.171883
--------------------------
Free energy:   -522.905379
Extrapolated:  -521.968894

Fermi level: -6.07290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13956    0.14683
  0   340     -6.09154    0.12143
  0   341     -6.05900    0.10340
  0   342     -6.02002    0.08240

  1   339     -6.15166    0.30548
  1   340     -6.10868    0.26156
  1   341     -6.07316    0.22251
  1   342     -6.04241    0.18861



Forces in eV/Ang:
  0 O    -0.00062   -0.02266    2.00685
  1 Ru   -0.00033    0.00456   -2.40969
  2 Ru    0.00001   -0.01212    1.47512
  3 O    -1.15733    0.00579   -0.56745
  4 O     1.15759    0.00524   -0.56693
  5 O    -0.00091   -0.01383   -0.16275
  6 O     0.00032   -0.02490    0.36854
  7 Ru   -0.00023   -0.01155   -0.12525
  8 Ru    0.00243   -0.06762    0.24738
  9 O    -0.78288    0.00638    0.05509
 10 O     0.78233    0.00776    0.05328
 11 O    -0.00105   -0.01292   -0.09058
 12 O    -0.00417   -0.03313    0.10299
 13 Ru    0.00525   -0.37439   -0.19536
 14 Ru    0.00197    0.03178    0.01468
 15 O     0.00362   -0.00036    0.01686
 16 O    -0.00123    0.00023    0.01537
 17 O    -0.00333    0.65039   -0.43588
 18 O     0.00562   -0.15605   -0.05482
 19 Ru   -0.00262    0.14262    0.17631
 20 Ru    0.02509   -0.24106    2.86917
 21 O    -0.14613    0.26684    0.08037
 22 O     0.15097    0.26464    0.11187
 23 O    -0.00240    0.03190   -0.14174
 24 O    -0.00086   -0.00023    1.98526
 25 Ru    0.00001    0.02261   -2.41416
 26 Ru    0.00002    0.00402    1.50324
 27 O    -1.20402   -0.00291   -0.59162
 28 O     1.20469   -0.00264   -0.59103
 29 O    -0.00051    0.00359   -0.25691
 30 O     0.00014    0.01220    0.35830
 31 Ru   -0.00026    0.01476   -0.15126
 32 Ru    0.00061   -0.01597    0.27873
 33 O    -0.84682   -0.00437    0.01697
 34 O     0.84667   -0.00384    0.01769
 35 O    -0.00199   -0.01848   -0.13589
 36 O    -0.00492   -0.08389    0.01753
 37 Ru    0.00589    0.25112   -0.94564
 38 Ru    0.00176   -0.04528    0.01767
 39 O     0.04089    0.01973   -0.00543
 40 O    -0.03659    0.01116   -0.01302
 41 O     0.05524   -0.44481   -1.21121
 42 O    -0.00272    0.10393   -0.03598
 43 Ru   -0.03200    0.02658   -0.00868
 44 Ru   -0.35165    0.55577    4.71226
 45 O     3.43031   -0.43132   -2.94395
 46 O    -3.06684   -0.23074   -2.78162
 47 O    -0.00952   -0.06957   -0.15131
 48 O    -0.00003    0.02229    2.02663
 49 Ru    0.00206   -0.02573   -2.42169
 50 Ru   -0.00007    0.00750    1.49219
 51 O    -1.21356   -0.00247   -0.59323
 52 O     1.21271   -0.00244   -0.59302
 53 O    -0.00081    0.00817   -0.17147
 54 O     0.00017    0.01268    0.36080
 55 Ru   -0.00033   -0.00011   -0.17033
 56 Ru    0.00164    0.09449    0.29787
 57 O    -0.86177   -0.00627    0.03487
 58 O     0.86210   -0.00612    0.03594
 59 O    -0.00129    0.02553   -0.13680
 60 O    -0.00908    0.08099   -0.29943
 61 Ru    0.02513    0.04935   -0.14187
 62 Ru    0.00305   -0.00416    0.02024
 63 O     0.01394   -0.00632    0.00876
 64 O    -0.00165   -0.00047    0.00725
 65 O    -0.00066   -0.08413    0.09927
 66 O     0.00351    0.06780   -0.02634
 67 Ru   -0.02842   -0.09796    0.22773
 68 Ru    0.02093   -0.27140   -0.07601
 69 O     0.18489    0.27582   -0.22494
 70 O    -0.15575    0.15960   -0.19801
 71 O     0.00193    0.00617   -0.16835
 72 N    -0.07939    1.15703    0.43859
 73 N    -0.05459   -1.64433    0.78114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.232112    2.365909   22.613183    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282967    4.173228   22.587120    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:32:16  -3.72   +inf  -522.086163    3      1      
iter:   2  21:35:36  -2.84  -2.60  -527.767687    3      1      
iter:   3  21:38:56  -3.06  -1.68  -521.984577    3      1      
iter:   4  21:42:17  -3.94  -3.32  -521.973889    3      1      
iter:   5  21:45:38  -4.51  -3.53  -521.971938    3      1      
iter:   6  21:48:59  -5.07  -3.59  -521.970214    3      1      
iter:   7  21:52:19  -5.46  -3.73  -521.970187    2      1      
iter:   8  21:55:39  -5.43  -3.84  -521.971956    2      1      
iter:   9  21:58:59  -5.95  -3.98  -521.971424    2      1      
iter:  10  22:02:21  -6.16  -4.13  -521.971564    2      1      
iter:  11  22:05:40  -6.26  -4.06  -521.970618    2      1      
iter:  12  22:08:59  -6.58  -4.39  -521.970712    2      1      
iter:  13  22:12:14  -6.89  -4.45  -521.970822    2      1      
iter:  14  22:15:29  -7.13  -4.72  -521.970756    2      1      
iter:  15  22:18:38  -7.50  -4.82  -521.970821    2      1      

Converged after 15 iterations.

Dipole moment: (-54.129979, -37.460404, -0.264044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +321.940430
Potential:     -485.698080
External:        +0.000000
XC:            -373.443920
Entropy (-ST):   -1.874303
Local:          +16.167901
--------------------------
Free energy:   -522.907972
Extrapolated:  -521.970821

Fermi level: -6.07195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13857    0.14681
  0   340     -6.09068    0.12149
  0   341     -6.05795    0.10335
  0   342     -6.01897    0.08235

  1   339     -6.15063    0.30540
  1   340     -6.10823    0.26210
  1   341     -6.07291    0.22329
  1   342     -6.04161    0.18877



Forces in eV/Ang:
  0 O    -0.00058   -0.02239    2.00934
  1 Ru   -0.00021    0.00542   -2.40663
  2 Ru    0.00001   -0.01183    1.47825
  3 O    -1.15778    0.00601   -0.56662
  4 O     1.15798    0.00548   -0.56613
  5 O    -0.00090   -0.01395   -0.16313
  6 O     0.00029   -0.02493    0.36876
  7 Ru   -0.00025   -0.01142   -0.12463
  8 Ru    0.00239   -0.06716    0.24790
  9 O    -0.78289    0.00671    0.05503
 10 O     0.78242    0.00800    0.05341
 11 O    -0.00106   -0.01278   -0.09023
 12 O    -0.00361   -0.03116    0.10375
 13 Ru    0.00413   -0.36977   -0.19679
 14 Ru    0.00177    0.03229    0.01453
 15 O     0.00388   -0.00014    0.01590
 16 O    -0.00111    0.00055    0.01465
 17 O    -0.00231    0.64971   -0.45405
 18 O     0.00485   -0.15636   -0.05473
 19 Ru   -0.00352    0.14251    0.17680
 20 Ru    0.00954   -0.24088    2.83706
 21 O    -0.14280    0.26148    0.07854
 22 O     0.14814    0.26224    0.10955
 23 O    -0.00143    0.03331   -0.14138
 24 O    -0.00078   -0.00056    1.98774
 25 Ru   -0.00007    0.02225   -2.41144
 26 Ru    0.00001    0.00365    1.50617
 27 O    -1.20426   -0.00306   -0.59067
 28 O     1.20499   -0.00282   -0.59014
 29 O    -0.00049    0.00319   -0.25625
 30 O     0.00019    0.01215    0.35884
 31 Ru   -0.00029    0.01476   -0.15053
 32 Ru    0.00071   -0.01512    0.27943
 33 O    -0.84695   -0.00451    0.01689
 34 O     0.84683   -0.00401    0.01761
 35 O    -0.00188   -0.01856   -0.13550
 36 O    -0.00436   -0.08303    0.01968
 37 Ru    0.00534    0.24249   -0.94892
 38 Ru    0.00177   -0.04598    0.01814
 39 O     0.04063    0.01934   -0.00612
 40 O    -0.03614    0.01130   -0.01347
 41 O     0.05546   -0.46576   -1.19759
 42 O    -0.00216    0.10459   -0.03702
 43 Ru   -0.02729    0.02403   -0.01042
 44 Ru   -0.33632    0.58348    4.70928
 45 O     3.43720   -0.45683   -2.94554
 46 O    -3.08242   -0.27911   -2.78907
 47 O    -0.00976   -0.06998   -0.14712
 48 O    -0.00004    0.02239    2.02971
 49 Ru    0.00193   -0.02613   -2.41878
 50 Ru   -0.00009    0.00767    1.49524
 51 O    -1.21403   -0.00259   -0.59236
 52 O     1.21325   -0.00255   -0.59214
 53 O    -0.00083    0.00821   -0.17106
 54 O     0.00019    0.01265    0.36141
 55 Ru   -0.00029   -0.00045   -0.16978
 56 Ru    0.00163    0.09375    0.29935
 57 O    -0.86205   -0.00637    0.03483
 58 O     0.86229   -0.00629    0.03581
 59 O    -0.00119    0.02581   -0.13670
 60 O    -0.00793    0.07569   -0.30195
 61 Ru    0.02163    0.06058   -0.14186
 62 Ru    0.00292   -0.00469    0.02154
 63 O     0.01277   -0.00601    0.00837
 64 O    -0.00132   -0.00068    0.00727
 65 O    -0.00019   -0.08144    0.10066
 66 O     0.00333    0.06653   -0.02668
 67 Ru   -0.02700   -0.09436    0.22471
 68 Ru    0.01938   -0.26609   -0.08290
 69 O     0.18117    0.26156   -0.22033
 70 O    -0.15438    0.15413   -0.19561
 71 O     0.00241    0.00554   -0.16758
 72 N    -0.07980    1.13578    0.48558
 73 N    -0.01033   -1.51851    0.77204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.231549    2.357658   22.616712    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280622    4.163054   22.583619    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:27  -3.84   +inf  -521.985200    2      1      
iter:   2  22:29:47  -4.05  -3.24  -522.190756    2      1      
iter:   3  22:33:06  -4.18  -2.34  -521.982875    3      1      
iter:   4  22:36:26  -4.76  -3.35  -521.976701    3      1      
iter:   5  22:39:46  -5.24  -3.49  -521.975124    3      1      
iter:   6  22:43:06  -5.69  -3.89  -521.974434    3      1      
iter:   7  22:46:25  -6.05  -4.05  -521.974593    2      1      
iter:   8  22:49:46  -6.17  -4.12  -521.974364    2      1      
iter:   9  22:53:06  -5.89  -4.09  -521.979574    2      1      
iter:  10  22:56:26  -6.07  -3.52  -521.975115    2      1      
iter:  11  22:59:47  -6.49  -4.41  -521.975032    2      1      
iter:  12  23:03:09  -6.84  -4.40  -521.975126    2      1      
iter:  13  23:06:29  -7.17  -4.65  -521.975101    2      1      
iter:  14  23:09:46  -7.26  -4.87  -521.975020    2      1      
iter:  15  23:12:53  -7.66  -4.98  -521.975364    2      1      

Converged after 15 iterations.

Dipole moment: (-54.130029, -37.454808, -0.264546) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +322.046885
Potential:     -485.791402
External:        +0.000000
XC:            -373.462205
Entropy (-ST):   -1.875613
Local:          +16.169165
--------------------------
Free energy:   -522.913170
Extrapolated:  -521.975364

Fermi level: -6.07194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13831    0.14669
  0   340     -6.09088    0.12160
  0   341     -6.05807    0.10342
  0   342     -6.01897    0.08235

  1   339     -6.15058    0.30536
  1   340     -6.10809    0.26195
  1   341     -6.07343    0.22387
  1   342     -6.04195    0.18915



Forces in eV/Ang:
  0 O    -0.00059   -0.02237    2.00990
  1 Ru   -0.00017    0.00601   -2.40327
  2 Ru    0.00001   -0.01173    1.47609
  3 O    -1.15702    0.00608   -0.56624
  4 O     1.15720    0.00555   -0.56576
  5 O    -0.00091   -0.01398   -0.16351
  6 O     0.00029   -0.02496    0.36930
  7 Ru   -0.00024   -0.01144   -0.12301
  8 Ru    0.00240   -0.06674    0.24893
  9 O    -0.78251    0.00688    0.05586
 10 O     0.78204    0.00817    0.05432
 11 O    -0.00103   -0.01279   -0.09001
 12 O    -0.00334   -0.02807    0.10424
 13 Ru    0.00356   -0.36519   -0.19462
 14 Ru    0.00174    0.03263    0.01537
 15 O     0.00440    0.00016    0.01646
 16 O    -0.00175    0.00088    0.01524
 17 O    -0.00147    0.64572   -0.47058
 18 O     0.00457   -0.15634   -0.05638
 19 Ru   -0.00361    0.14311    0.18284
 20 Ru    0.01030   -0.23259    2.83461
 21 O    -0.14195    0.26031    0.07933
 22 O     0.14735    0.26095    0.10942
 23 O    -0.00206    0.03422   -0.14390
 24 O    -0.00072   -0.00052    1.98832
 25 Ru   -0.00011    0.02199   -2.40813
 26 Ru    0.00001    0.00352    1.50381
 27 O    -1.20345   -0.00311   -0.59014
 28 O     1.20419   -0.00286   -0.58964
 29 O    -0.00046    0.00284   -0.25576
 30 O     0.00017    0.01214    0.35964
 31 Ru   -0.00031    0.01492   -0.14907
 32 Ru    0.00068   -0.01435    0.28064
 33 O    -0.84677   -0.00459    0.01782
 34 O     0.84665   -0.00412    0.01853
 35 O    -0.00181   -0.01841   -0.13523
 36 O    -0.00415   -0.08163    0.02104
 37 Ru    0.00497    0.23452   -0.94977
 38 Ru    0.00171   -0.04647    0.01890
 39 O     0.04032    0.01931   -0.00504
 40 O    -0.03579    0.01135   -0.01214
 41 O     0.05449   -0.48998   -1.17977
 42 O    -0.00217    0.10547   -0.03899
 43 Ru   -0.02477    0.02163   -0.00467
 44 Ru   -0.33656    0.61725    4.69714
 45 O     3.43704   -0.48755   -2.93929
 46 O    -3.09177   -0.31515   -2.79442
 47 O    -0.00900   -0.06886   -0.14751
 48 O    -0.00004    0.02242    2.03058
 49 Ru    0.00186   -0.02636   -2.41575
 50 Ru   -0.00010    0.00773    1.49283
 51 O    -1.21329   -0.00262   -0.59188
 52 O     1.21252   -0.00259   -0.59168
 53 O    -0.00081    0.00814   -0.17100
 54 O     0.00020    0.01260    0.36215
 55 Ru   -0.00031   -0.00079   -0.16821
 56 Ru    0.00161    0.09313    0.30123
 57 O    -0.86189   -0.00641    0.03558
 58 O     0.86214   -0.00631    0.03655
 59 O    -0.00112    0.02596   -0.13672
 60 O    -0.00733    0.06808   -0.30472
 61 Ru    0.01992    0.07248   -0.13971
 62 Ru    0.00282   -0.00528    0.02294
 63 O     0.01219   -0.00587    0.00948
 64 O    -0.00079   -0.00071    0.00860
 65 O     0.00011   -0.07692    0.10522
 66 O     0.00323    0.06506   -0.02753
 67 Ru   -0.02643   -0.09116    0.22814
 68 Ru    0.01847   -0.25905   -0.08401
 69 O     0.17964    0.24861   -0.21149
 70 O    -0.15379    0.14532   -0.18800
 71 O     0.00240    0.00382   -0.16864
 72 N    -0.07655    1.17314    0.49032
 73 N    -0.01310   -1.52408    0.78375

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.230917    2.329766   22.622729    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275475    4.139321   22.567494    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:20:44  -2.91   +inf  -522.048991    3      1      
iter:   2  23:24:05  -2.74  -2.53  -527.635194    3      1      
iter:   3  23:27:25  -3.08  -1.73  -522.050774    4      1      
iter:   4  23:30:44  -3.51  -2.66  -521.997807    3      1      
iter:   5  23:34:03  -4.11  -2.91  -521.965511    3      1      
iter:   6  23:37:23  -4.33  -3.46  -521.964168    2      1      
iter:   7  23:40:42  -4.84  -3.19  -521.969907    2      1      
iter:   8  23:44:01  -5.03  -3.47  -521.963918    2      1      
iter:   9  23:47:21  -5.30  -3.55  -521.964458    2      1      
iter:  10  23:50:41  -5.33  -3.66  -521.966217    3      1      
iter:  11  23:54:01  -5.39  -3.78  -521.967388    3      1      
iter:  12  23:57:21  -5.60  -3.64  -521.964923    3      1      
iter:  13  00:00:40  -5.98  -4.09  -521.966364    2      1      
iter:  14  00:03:59  -6.43  -4.05  -521.965253    2      1      
iter:  15  00:07:19  -6.55  -4.42  -521.965645    2      1      
iter:  16  00:10:33  -6.72  -4.36  -521.965575    2      1      
iter:  17  00:13:40  -7.02  -4.41  -521.965614    2      1      
iter:  18  00:16:46  -7.08  -4.31  -521.965004    2      1      
iter:  19  00:19:52  -7.41  -4.51  -521.965407    2      1      

Converged after 19 iterations.

Dipole moment: (-54.129142, -37.440380, -0.259568) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.093495
Potential:     -486.656564
External:        +0.000000
XC:            -373.623734
Entropy (-ST):   -1.876665
Local:          +16.159727
--------------------------
Free energy:   -522.903740
Extrapolated:  -521.965407

Fermi level: -6.06785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13391    0.14653
  0   340     -6.08714    0.12180
  0   341     -6.05386    0.10335
  0   342     -6.01437    0.08209

  1   339     -6.14616    0.30505
  1   340     -6.10787    0.26611
  1   341     -6.07163    0.22642
  1   342     -6.03816    0.18948



Forces in eV/Ang:
  0 O    -0.00060   -0.02217    2.00930
  1 Ru    0.00001    0.00746   -2.40426
  2 Ru    0.00001   -0.01143    1.47526
  3 O    -1.15756    0.00615   -0.56666
  4 O     1.15769    0.00564   -0.56621
  5 O    -0.00096   -0.01482   -0.16518
  6 O     0.00030   -0.02519    0.36859
  7 Ru   -0.00024   -0.01187   -0.12380
  8 Ru    0.00257   -0.06498    0.24780
  9 O    -0.78240    0.00735    0.05596
 10 O     0.78196    0.00864    0.05465
 11 O    -0.00098   -0.01265   -0.09046
 12 O    -0.00230   -0.02084    0.10431
 13 Ru    0.00049   -0.34486   -0.20380
 14 Ru    0.00155    0.03325    0.01410
 15 O     0.00703    0.00030    0.01612
 16 O    -0.00433    0.00146    0.01510
 17 O    -0.00005    0.62610   -0.54553
 18 O     0.00374   -0.15748   -0.05354
 19 Ru   -0.00369    0.14610    0.18540
 20 Ru    0.00265   -0.21788    2.82033
 21 O    -0.13474    0.24800    0.07798
 22 O     0.13984    0.24826    0.10706
 23 O    -0.00220    0.03769   -0.14693
 24 O    -0.00054   -0.00011    1.98768
 25 Ru   -0.00028    0.02151   -2.40939
 26 Ru   -0.00002    0.00357    1.50235
 27 O    -1.20384   -0.00314   -0.59042
 28 O     1.20469   -0.00288   -0.59006
 29 O    -0.00037    0.00271   -0.25451
 30 O     0.00018    0.01234    0.35946
 31 Ru   -0.00038    0.01536   -0.14966
 32 Ru    0.00067   -0.01229    0.27959
 33 O    -0.84694   -0.00491    0.01773
 34 O     0.84687   -0.00445    0.01846
 35 O    -0.00166   -0.01825   -0.13564
 36 O    -0.00357   -0.07532    0.02546
 37 Ru    0.00411    0.21045   -0.96581
 38 Ru    0.00160   -0.04808    0.01768
 39 O     0.04165    0.01906   -0.00514
 40 O    -0.03656    0.01125   -0.01166
 41 O     0.05402   -0.55985   -1.14709
 42 O    -0.00247    0.10754   -0.03916
 43 Ru   -0.01456    0.01392   -0.01180
 44 Ru   -0.33896    0.74211    4.70563
 45 O     3.48043   -0.57597   -2.92684
 46 O    -3.15351   -0.42196   -2.80920
 47 O    -0.00738   -0.06949   -0.14287
 48 O    -0.00006    0.02215    2.03059
 49 Ru    0.00166   -0.02721   -2.41810
 50 Ru   -0.00016    0.00749    1.49150
 51 O    -1.21384   -0.00272   -0.59208
 52 O     1.21312   -0.00270   -0.59191
 53 O    -0.00081    0.00788   -0.17056
 54 O     0.00025    0.01237    0.36189
 55 Ru   -0.00035   -0.00140   -0.16943
 56 Ru    0.00160    0.09081    0.30301
 57 O    -0.86253   -0.00650    0.03528
 58 O     0.86274   -0.00642    0.03621
 59 O    -0.00097    0.02660   -0.13745
 60 O    -0.00541    0.04319   -0.30836
 61 Ru    0.01434    0.10344   -0.14851
 62 Ru    0.00248   -0.00637    0.02396
 63 O     0.01152   -0.00492    0.01006
 64 O    -0.00027   -0.00038    0.00976
 65 O     0.00119   -0.06176    0.10711
 66 O     0.00314    0.06156   -0.02606
 67 Ru   -0.02566   -0.08213    0.21648
 68 Ru    0.01586   -0.24095   -0.09958
 69 O     0.18499    0.23555   -0.20127
 70 O    -0.16017    0.14035   -0.17966
 71 O     0.00271    0.00117   -0.16841
 72 N    -0.08049    1.12285    0.48620
 73 N     0.02741   -1.27462    0.91180

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.229935    2.339718   22.616649    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281510    4.155219   22.568914    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:27:41  -3.46   +inf  -522.056044    3      1      
iter:   2  00:31:01  -2.63  -2.50  -529.800081    3      1      
iter:   3  00:34:20  -2.89  -1.66  -521.981145    3      1      
iter:   4  00:37:39  -3.68  -3.03  -521.963454    3      1      
iter:   5  00:40:58  -4.14  -3.40  -521.961475    3      1      
iter:   6  00:44:16  -4.50  -3.42  -521.956395    3      1      
iter:   7  00:47:35  -5.17  -3.56  -521.958050    2      1      
iter:   8  00:50:54  -5.35  -3.87  -521.956821    2      1      
iter:   9  00:54:13  -5.62  -4.09  -521.955864    2      1      
iter:  10  00:57:34  -5.83  -3.96  -521.957834    2      1      
iter:  11  01:00:56  -5.77  -3.87  -521.956199    3      1      
iter:  12  01:04:12  -6.07  -4.16  -521.955481    2      1      
iter:  13  01:07:28  -6.38  -4.17  -521.956492    2      1      
iter:  14  01:10:44  -6.72  -4.27  -521.956166    2      1      
iter:  15  01:13:58  -6.94  -4.56  -521.955988    2      1      
iter:  16  01:17:04  -7.18  -4.68  -521.956321    2      1      
iter:  17  01:20:11  -7.56  -4.54  -521.956196    2      1      

Converged after 17 iterations.

Dipole moment: (-54.129120, -37.448382, -0.257846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.295296
Potential:     -486.827975
External:        +0.000000
XC:            -373.650427
Entropy (-ST):   -1.873029
Local:          +16.163425
--------------------------
Free energy:   -522.892710
Extrapolated:  -521.956196

Fermi level: -6.06593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13243    0.14675
  0   340     -6.08514    0.12175
  0   341     -6.05196    0.10336
  0   342     -6.01246    0.08209

  1   339     -6.14420    0.30500
  1   340     -6.10808    0.26837
  1   341     -6.06965    0.22635
  1   342     -6.03620    0.18942



Forces in eV/Ang:
  0 O    -0.00065   -0.02196    2.00878
  1 Ru   -0.00011    0.00722   -2.40305
  2 Ru    0.00002   -0.01135    1.47772
  3 O    -1.15834    0.00625   -0.56555
  4 O     1.15853    0.00571   -0.56507
  5 O    -0.00099   -0.01464   -0.16532
  6 O     0.00034   -0.02512    0.36937
  7 Ru   -0.00021   -0.01159   -0.12298
  8 Ru    0.00274   -0.06526    0.24879
  9 O    -0.78317    0.00722    0.05642
 10 O     0.78262    0.00869    0.05489
 11 O    -0.00097   -0.01270   -0.09045
 12 O    -0.00277   -0.02413    0.10476
 13 Ru    0.00071   -0.35093   -0.20729
 14 Ru    0.00153    0.03318    0.01402
 15 O     0.00736    0.00015    0.01666
 16 O    -0.00483    0.00139    0.01544
 17 O    -0.00016    0.63469   -0.53694
 18 O     0.00419   -0.15865   -0.05240
 19 Ru   -0.00312    0.14597    0.18327
 20 Ru    0.01803   -0.24205    2.87681
 21 O    -0.13512    0.24931    0.08020
 22 O     0.13975    0.24623    0.11107
 23 O    -0.00283    0.03629   -0.14385
 24 O    -0.00065   -0.00048    1.98737
 25 Ru   -0.00024    0.02169   -2.40842
 26 Ru   -0.00002    0.00343    1.50502
 27 O    -1.20474   -0.00307   -0.58962
 28 O     1.20558   -0.00279   -0.58922
 29 O    -0.00042    0.00308   -0.25588
 30 O     0.00014    0.01233    0.35988
 31 Ru   -0.00036    0.01513   -0.14887
 32 Ru    0.00062   -0.01389    0.28080
 33 O    -0.84744   -0.00486    0.01795
 34 O     0.84733   -0.00435    0.01871
 35 O    -0.00177   -0.01849   -0.13565
 36 O    -0.00414   -0.07509    0.02386
 37 Ru    0.00465    0.21739   -0.96660
 38 Ru    0.00156   -0.04825    0.01666
 39 O     0.04338    0.01932   -0.00521
 40 O    -0.03813    0.01075   -0.01211
 41 O     0.05557   -0.53328   -1.17726
 42 O    -0.00278    0.10642   -0.03680
 43 Ru   -0.01721    0.01631   -0.01563
 44 Ru   -0.37081    0.69130    4.73294
 45 O     3.49658   -0.53944   -2.92994
 46 O    -3.15163   -0.35415   -2.80404
 47 O    -0.00499   -0.07228   -0.14455
 48 O    -0.00006    0.02217    2.02965
 49 Ru    0.00185   -0.02731   -2.41639
 50 Ru   -0.00015    0.00750    1.49406
 51 O    -1.21464   -0.00285   -0.59117
 52 O     1.21384   -0.00284   -0.59100
 53 O    -0.00081    0.00799   -0.17115
 54 O     0.00025    0.01246    0.36266
 55 Ru   -0.00037   -0.00115   -0.16865
 56 Ru    0.00166    0.09197    0.30466
 57 O    -0.86291   -0.00662    0.03571
 58 O     0.86322   -0.00646    0.03680
 59 O    -0.00104    0.02634   -0.13708
 60 O    -0.00649    0.04900   -0.30461
 61 Ru    0.01762    0.09032   -0.15558
 62 Ru    0.00252   -0.00517    0.02302
 63 O     0.01354   -0.00500    0.00926
 64 O    -0.00130   -0.00020    0.00890
 65 O     0.00095   -0.06504    0.10249
 66 O     0.00334    0.06414   -0.02450
 67 Ru   -0.02700   -0.08424    0.21346
 68 Ru    0.01797   -0.24990   -0.10661
 69 O     0.19391    0.27039   -0.22181
 70 O    -0.16628    0.16125   -0.19510
 71 O     0.00268    0.00468   -0.16986
 72 N    -0.09975    0.97974    0.42372
 73 N     0.02720   -1.29012    0.89520

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.226615    2.340584   22.610634    ( 0.0000,  0.0000,  0.0000)
  73 N      3.287769    4.164800   22.564614    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:28:04  -3.68   +inf  -521.964728    3      1      
iter:   2  01:31:26  -3.28  -2.81  -523.602650    4      1      
iter:   3  01:34:47  -3.54  -2.00  -521.960023    3      1      
iter:   4  01:38:09  -4.00  -2.91  -521.946782    3      1      
iter:   5  01:41:29  -4.72  -3.67  -521.942925    3      1      
iter:   6  01:44:48  -5.10  -3.75  -521.942292    2      1      
iter:   7  01:48:07  -5.40  -3.52  -521.945286    2      1      
iter:   8  01:51:27  -5.19  -3.73  -521.943366    2      1      
iter:   9  01:54:47  -5.56  -4.21  -521.943618    2      1      
iter:  10  01:58:07  -5.98  -4.18  -521.943663    2      1      
iter:  11  02:01:28  -6.12  -4.19  -521.943657    2      1      
iter:  12  02:04:48  -6.21  -4.16  -521.941090    2      1      
iter:  13  02:08:03  -6.21  -3.58  -521.943105    2      1      
iter:  14  02:11:21  -6.74  -4.64  -521.943297    2      1      
iter:  15  02:14:38  -7.06  -4.40  -521.943031    2      1      
iter:  16  02:17:53  -7.39  -4.67  -521.942886    2      1      
iter:  17  02:20:59  -7.49  -4.88  -521.942929    2      1      

Converged after 17 iterations.

Dipole moment: (-54.128861, -37.453319, -0.253215) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.935610
Potential:     -487.348877
External:        +0.000000
XC:            -373.753591
Entropy (-ST):   -1.868196
Local:          +16.158026
--------------------------
Free energy:   -522.877027
Extrapolated:  -521.942929

Fermi level: -6.06253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.12922    0.14684
  0   340     -6.08199    0.12189
  0   341     -6.04878    0.10348
  0   342     -6.00897    0.08205

  1   339     -6.14062    0.30483
  1   340     -6.10876    0.27269
  1   341     -6.06648    0.22661
  1   342     -6.03285    0.18949



Forces in eV/Ang:
  0 O    -0.00068   -0.02240    2.00750
  1 Ru   -0.00019    0.00704   -2.40685
  2 Ru    0.00003   -0.01194    1.47570
  3 O    -1.15720    0.00619   -0.56696
  4 O     1.15747    0.00561   -0.56643
  5 O    -0.00110   -0.01526   -0.16530
  6 O     0.00033   -0.02530    0.36852
  7 Ru   -0.00016   -0.01177   -0.12394
  8 Ru    0.00308   -0.06520    0.24832
  9 O    -0.78282    0.00711    0.05548
 10 O     0.78215    0.00876    0.05377
 11 O    -0.00088   -0.01279   -0.09038
 12 O    -0.00276   -0.02785    0.10482
 13 Ru   -0.00007   -0.35090   -0.21443
 14 Ru    0.00155    0.03285    0.01417
 15 O     0.00819   -0.00031    0.01664
 16 O    -0.00617    0.00141    0.01528
 17 O    -0.00447    0.63884   -0.54235
 18 O     0.00513   -0.16022   -0.04919
 19 Ru   -0.00105    0.14581    0.18302
 20 Ru    0.04041   -0.25812    2.91469
 21 O    -0.13267    0.24569    0.07702
 22 O     0.13553    0.23601    0.10945
 23 O    -0.00291    0.03661   -0.13898
 24 O    -0.00064   -0.00032    1.98631
 25 Ru   -0.00022    0.02131   -2.41150
 26 Ru   -0.00004    0.00373    1.50300
 27 O    -1.20386   -0.00316   -0.59129
 28 O     1.20470   -0.00284   -0.59088
 29 O    -0.00038    0.00387   -0.25648
 30 O     0.00016    0.01250    0.35908
 31 Ru   -0.00036    0.01486   -0.14922
 32 Ru    0.00051   -0.01457    0.28070
 33 O    -0.84686   -0.00497    0.01684
 34 O     0.84675   -0.00439    0.01764
 35 O    -0.00193   -0.01851   -0.13581
 36 O    -0.00465   -0.07387    0.02416
 37 Ru    0.00478    0.21989   -0.97243
 38 Ru    0.00164   -0.04838    0.01704
 39 O     0.04669    0.02059   -0.00518
 40 O    -0.04113    0.01078   -0.01236
 41 O     0.06398   -0.52653   -1.21818
 42 O    -0.00362    0.10673   -0.03435
 43 Ru   -0.01772    0.01691   -0.02114
 44 Ru   -0.40345    0.70830    4.80140
 45 O     3.53258   -0.54769   -2.92300
 46 O    -3.18045   -0.33114   -2.79653
 47 O    -0.00733   -0.07284   -0.13980
 48 O    -0.00008    0.02243    2.02805
 49 Ru    0.00203   -0.02686   -2.41965
 50 Ru   -0.00016    0.00777    1.49213
 51 O    -1.21358   -0.00269   -0.59259
 52 O     1.21269   -0.00270   -0.59246
 53 O    -0.00089    0.00819   -0.17100
 54 O     0.00026    0.01255    0.36172
 55 Ru   -0.00047   -0.00061   -0.16949
 56 Ru    0.00175    0.09217    0.30570
 57 O    -0.86248   -0.00663    0.03482
 58 O     0.86291   -0.00633    0.03610
 59 O    -0.00108    0.02628   -0.13696
 60 O    -0.00694    0.05347   -0.30243
 61 Ru    0.01994    0.08688   -0.16643
 62 Ru    0.00242   -0.00442    0.02380
 63 O     0.01683   -0.00572    0.00924
 64 O    -0.00340   -0.00038    0.00866
 65 O     0.00085   -0.06712    0.09977
 66 O     0.00363    0.06496   -0.02258
 67 Ru   -0.03080   -0.08810    0.21544
 68 Ru    0.01924   -0.25801   -0.11574
 69 O     0.20054    0.29662   -0.22765
 70 O    -0.16971    0.17374   -0.19930
 71 O     0.00251    0.00531   -0.16526
 72 N    -0.09989    0.72052    0.40087
 73 N     0.02933   -1.05673    0.83455

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.217234    2.339552   22.608047    ( 0.0000,  0.0000,  0.0000)
  73 N      3.293833    4.165436   22.562265    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:52  -3.95   +inf  -521.945983    2      1      
iter:   2  02:32:12  -4.46  -3.53  -521.978426    3      1      
iter:   3  02:35:32  -4.55  -2.67  -521.954194    2      1      
iter:   4  02:38:53  -5.20  -3.16  -521.940825    2      1      
iter:   5  02:42:14  -5.71  -4.01  -521.940812    3      1      
iter:   6  02:45:36  -5.93  -3.93  -521.940438    3      1      
iter:   7  02:48:56  -6.01  -4.08  -521.939777    2      1      
iter:   8  02:52:17  -5.94  -3.90  -521.940790    2      1      
iter:   9  02:55:38  -6.23  -4.54  -521.940867    2      1      
iter:  10  02:58:58  -6.71  -4.67  -521.940481    2      1      
iter:  11  03:02:16  -6.95  -4.41  -521.941059    2      1      
iter:  12  03:05:35  -7.24  -4.56  -521.941080    2      1      
iter:  13  03:08:53  -7.51  -4.42  -521.940896    2      1      

Converged after 13 iterations.

Dipole moment: (-54.128662, -37.454766, -0.250963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +324.242706
Potential:     -487.596222
External:        +0.000000
XC:            -373.811936
Entropy (-ST):   -1.865997
Local:          +16.157555
--------------------------
Free energy:   -522.873894
Extrapolated:  -521.940896

Fermi level: -6.06044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.12719    0.14688
  0   340     -6.08000    0.12194
  0   341     -6.04684    0.10356
  0   342     -6.00684    0.08202

  1   339     -6.13841    0.30471
  1   340     -6.10816    0.27426
  1   341     -6.06463    0.22688
  1   342     -6.03095    0.18969



Forces in eV/Ang:
  0 O    -0.00082   -0.02182    2.00818
  1 Ru   -0.00042    0.00749   -2.40552
  2 Ru    0.00009   -0.01136    1.47525
  3 O    -1.15647    0.00643   -0.56731
  4 O     1.15689    0.00575   -0.56671
  5 O    -0.00121   -0.01481   -0.16541
  6 O     0.00040   -0.02507    0.36864
  7 Ru   -0.00003   -0.01149   -0.12350
  8 Ru    0.00348   -0.06469    0.24823
  9 O    -0.78280    0.00705    0.05519
 10 O     0.78186    0.00907    0.05307
 11 O    -0.00074   -0.01279   -0.09062
 12 O    -0.00283   -0.02871    0.10454
 13 Ru    0.00033   -0.35148   -0.21765
 14 Ru    0.00137    0.03296    0.01389
 15 O     0.00810   -0.00048    0.01654
 16 O    -0.00764    0.00157    0.01459
 17 O    -0.00695    0.64297   -0.54280
 18 O     0.00552   -0.16053   -0.04857
 19 Ru    0.00174    0.14500    0.18420
 20 Ru    0.09892   -0.28029    2.90545
 21 O    -0.13109    0.24807    0.07544
 22 O     0.13222    0.22401    0.10693
 23 O    -0.00731    0.03727   -0.13608
 24 O    -0.00059   -0.00066    1.98705
 25 Ru   -0.00011    0.02150   -2.41096
 26 Ru   -0.00007    0.00338    1.50277
 27 O    -1.20326   -0.00303   -0.59162
 28 O     1.20400   -0.00264   -0.59118
 29 O    -0.00031    0.00371   -0.25662
 30 O     0.00001    0.01242    0.35895
 31 Ru   -0.00033    0.01507   -0.14891
 32 Ru    0.00014   -0.01481    0.28098
 33 O    -0.84671   -0.00500    0.01606
 34 O     0.84661   -0.00434    0.01685
 35 O    -0.00204   -0.01854   -0.13621
 36 O    -0.00531   -0.07278    0.02379
 37 Ru    0.00413    0.22048   -0.97090
 38 Ru    0.00215   -0.04864    0.01694
 39 O     0.04771    0.02189   -0.00501
 40 O    -0.04217    0.00983   -0.01255
 41 O     0.06683   -0.53161   -1.22093
 42 O    -0.00368    0.10635   -0.03407
 43 Ru   -0.01848    0.01652   -0.02141
 44 Ru   -0.45803    0.72783    4.81226
 45 O     3.54206   -0.57985   -2.91632
 46 O    -3.20632   -0.29317   -2.80877
 47 O    -0.00489   -0.07378   -0.13662
 48 O    -0.00011    0.02218    2.02875
 49 Ru    0.00229   -0.02752   -2.41864
 50 Ru   -0.00013    0.00755    1.49153
 51 O    -1.21298   -0.00302   -0.59283
 52 O     1.21192   -0.00309   -0.59278
 53 O    -0.00087    0.00797   -0.17121
 54 O     0.00024    0.01241    0.36211
 55 Ru   -0.00067   -0.00109   -0.16920
 56 Ru    0.00173    0.09187    0.30663
 57 O    -0.86223   -0.00702    0.03404
 58 O     0.86303   -0.00626    0.03575
 59 O    -0.00106    0.02630   -0.13701
 60 O    -0.00797    0.05319   -0.30126
 61 Ru    0.02406    0.08779   -0.16955
 62 Ru    0.00229   -0.00421    0.02355
 63 O     0.01865   -0.00627    0.00899
 64 O    -0.00357   -0.00024    0.00841
 65 O     0.00061   -0.06748    0.09972
 66 O     0.00346    0.06489   -0.02178
 67 Ru   -0.03215   -0.08782    0.21649
 68 Ru    0.02007   -0.25896   -0.12052
 69 O     0.20387    0.31234   -0.23192
 70 O    -0.17134    0.17105   -0.20070
 71 O     0.00183    0.00567   -0.16398
 72 N    -0.11647    0.66390    0.43725
 73 N     0.06303   -1.02488    0.83085

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.211110    2.336678   22.612865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.292734    4.153539   22.564811    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:34:55  -3.65   +inf  -522.018374    3      1      
iter:   2  03:38:13  -2.81  -2.58  -527.319400    3      1      
iter:   3  03:41:33  -3.03  -1.74  -521.967039    3      1      
iter:   4  03:44:54  -3.93  -3.28  -521.967885    3      1      
iter:   5  03:48:14  -4.29  -3.18  -521.958728    3      1      
iter:   6  03:51:35  -4.78  -3.52  -521.957367    3      1      
iter:   7  03:54:56  -5.21  -3.66  -521.956225    2      1      
iter:   8  03:58:17  -5.27  -3.77  -521.953688    2      1      
iter:   9  04:01:36  -5.32  -4.11  -521.952647    2      1      
iter:  10  04:04:55  -5.72  -3.85  -521.960799    2      1      
iter:  11  04:08:12  -5.60  -3.38  -521.953562    2      1      
iter:  12  04:11:24  -5.87  -3.94  -521.953383    3      1      
iter:  13  04:14:40  -6.23  -4.18  -521.953564    2      1      
iter:  14  04:17:54  -6.65  -4.31  -521.953761    2      1      
iter:  15  04:20:59  -6.93  -4.49  -521.953821    2      1      
iter:  16  04:24:05  -6.98  -4.51  -521.954868    2      1      
iter:  17  04:27:11  -7.17  -4.22  -521.953954    2      1      
iter:  18  04:30:16  -7.26  -4.61  -521.954036    2      1      
iter:  19  04:33:22  -7.52  -4.60  -521.954089    2      1      

Converged after 19 iterations.

Dipole moment: (-54.128765, -37.450095, -0.253099) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.739045
Potential:     -487.184129
External:        +0.000000
XC:            -373.740554
Entropy (-ST):   -1.870313
Local:          +16.166705
--------------------------
Free energy:   -522.889245
Extrapolated:  -521.954089

Fermi level: -6.06271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.12926    0.14678
  0   340     -6.08192    0.12175
  0   341     -6.04879    0.10339
  0   342     -6.00905    0.08200

  1   339     -6.14077    0.30481
  1   340     -6.10716    0.27081
  1   341     -6.06672    0.22668
  1   342     -6.03294    0.18939



Forces in eV/Ang:
  0 O    -0.00076   -0.02272    2.00636
  1 Ru   -0.00053    0.00684   -2.40797
  2 Ru    0.00010   -0.01207    1.47596
  3 O    -1.15656    0.00610   -0.56771
  4 O     1.15703    0.00542   -0.56707
  5 O    -0.00125   -0.01525   -0.16515
  6 O     0.00031   -0.02520    0.36833
  7 Ru   -0.00000   -0.01197   -0.12439
  8 Ru    0.00349   -0.06522    0.24660
  9 O    -0.78279    0.00688    0.05543
 10 O     0.78184    0.00893    0.05324
 11 O    -0.00060   -0.01290   -0.09053
 12 O    -0.00259   -0.02576    0.10404
 13 Ru    0.00116   -0.35118   -0.21326
 14 Ru    0.00135    0.03247    0.01320
 15 O     0.00680   -0.00047    0.01649
 16 O    -0.00743    0.00194    0.01465
 17 O    -0.01580    0.63784   -0.54929
 18 O     0.00634   -0.15964   -0.05128
 19 Ru    0.00660    0.14555    0.17940
 20 Ru    0.11049   -0.26391    2.87320
 21 O    -0.13500    0.25799    0.07521
 22 O     0.13309    0.22729    0.10768
 23 O    -0.00354    0.03705   -0.14161
 24 O    -0.00058    0.00018    1.98509
 25 Ru   -0.00003    0.02148   -2.41230
 26 Ru   -0.00006    0.00405    1.50331
 27 O    -1.20340   -0.00319   -0.59186
 28 O     1.20405   -0.00278   -0.59139
 29 O    -0.00019    0.00368   -0.25537
 30 O     0.00012    0.01251    0.35889
 31 Ru   -0.00031    0.01519   -0.14988
 32 Ru   -0.00009   -0.01347    0.27924
 33 O    -0.84686   -0.00506    0.01662
 34 O     0.84679   -0.00436    0.01737
 35 O    -0.00216   -0.01837   -0.13607
 36 O    -0.00537   -0.07337    0.02279
 37 Ru    0.00366    0.21849   -0.96669
 38 Ru    0.00216   -0.04783    0.01663
 39 O     0.04479    0.02181   -0.00493
 40 O    -0.03977    0.00889   -0.01198
 41 O     0.07431   -0.54182   -1.18932
 42 O    -0.00487    0.10666   -0.03609
 43 Ru   -0.01726    0.01539   -0.02046
 44 Ru   -0.45661    0.72996    4.78252
 45 O     3.50330   -0.59512   -2.91083
 46 O    -3.18994   -0.30905   -2.81705
 47 O    -0.00765   -0.07221   -0.14174
 48 O    -0.00010    0.02231    2.02715
 49 Ru    0.00235   -0.02676   -2.42129
 50 Ru   -0.00010    0.00761    1.49248
 51 O    -1.21317   -0.00252   -0.59310
 52 O     1.21206   -0.00262   -0.59308
 53 O    -0.00087    0.00800   -0.17111
 54 O     0.00021    0.01240    0.36135
 55 Ru   -0.00077   -0.00090   -0.17011
 56 Ru    0.00164    0.09158    0.30357
 57 O    -0.86216   -0.00684    0.03405
 58 O     0.86308   -0.00596    0.03579
 59 O    -0.00104    0.02649   -0.13720
 60 O    -0.00808    0.04895   -0.30537
 61 Ru    0.02500    0.09326   -0.16035
 62 Ru    0.00226   -0.00492    0.02288
 63 O     0.01670   -0.00645    0.00951
 64 O    -0.00133    0.00038    0.00867
 65 O     0.00021   -0.06534    0.10362
 66 O     0.00316    0.06384   -0.02329
 67 Ru   -0.03326   -0.08602    0.21081
 68 Ru    0.01847   -0.25167   -0.11095
 69 O     0.19610    0.28533   -0.22002
 70 O    -0.16377    0.14620   -0.19432
 71 O     0.00147    0.00472   -0.16760
 72 N    -0.11053    0.80752    0.42992
 73 N     0.04527   -1.10718    0.84451

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.199231    2.331773   22.622938    ( 0.0000,  0.0000,  0.0000)
  73 N      3.288336    4.128381   22.572208    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:41:15  -3.04   +inf  -521.998556    3      1      
iter:   2  04:44:35  -3.53  -2.99  -522.395493    3      1      
iter:   3  04:47:53  -3.75  -2.31  -522.041790    3      1      
iter:   4  04:51:11  -4.06  -2.63  -521.998384    3      1      
iter:   5  04:54:29  -4.76  -3.23  -522.000343    3      1      
iter:   6  04:57:47  -4.89  -3.19  -521.990252    2      1      
iter:   7  05:01:05  -4.57  -3.61  -521.985853    3      1      
iter:   8  05:04:24  -5.03  -3.52  -521.987217    3      1      
iter:   9  05:07:43  -5.06  -3.84  -521.988679    2      1      
iter:  10  05:11:03  -5.34  -3.90  -521.986161    2      1      
iter:  11  05:14:22  -5.73  -3.65  -521.987859    2      1      
iter:  12  05:17:41  -6.05  -4.32  -521.987870    2      1      
iter:  13  05:20:59  -6.36  -4.31  -521.987582    2      1      
iter:  14  05:24:16  -6.66  -4.34  -521.987705    2      1      
iter:  15  05:27:31  -6.79  -4.38  -521.988111    2      1      
iter:  16  05:30:37  -6.96  -4.47  -521.987579    2      1      
iter:  17  05:33:43  -7.06  -4.37  -521.988102    2      1      
iter:  18  05:36:48  -7.03  -4.65  -521.988143    2      1      
iter:  19  05:39:52  -7.24  -4.67  -521.988007    2      1      
iter:  20  05:42:57  -7.54  -4.69  -521.988001    2      1      

Converged after 20 iterations.

Dipole moment: (-54.128715, -37.440008, -0.259822) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +322.598999
Potential:     -486.232975
External:        +0.000000
XC:            -373.584929
Entropy (-ST):   -1.878822
Local:          +16.170316
--------------------------
Free energy:   -522.927412
Extrapolated:  -521.988001

Fermi level: -6.06853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13461    0.14654
  0   340     -6.08723    0.12147
  0   341     -6.05428    0.10321
  0   342     -6.01494    0.08203

  1   339     -6.14695    0.30514
  1   340     -6.10492    0.26222
  1   341     -6.07190    0.22597
  1   342     -6.03870    0.18932



Forces in eV/Ang:
  0 O    -0.00070   -0.02263    2.00745
  1 Ru   -0.00084    0.00698   -2.40624
  2 Ru    0.00012   -0.01166    1.47541
  3 O    -1.15660    0.00608   -0.56758
  4 O     1.15721    0.00537   -0.56691
  5 O    -0.00125   -0.01447   -0.16472
  6 O     0.00026   -0.02490    0.36803
  7 Ru    0.00008   -0.01169   -0.12405
  8 Ru    0.00342   -0.06533    0.24572
  9 O    -0.78227    0.00678    0.05597
 10 O     0.78119    0.00896    0.05361
 11 O    -0.00036   -0.01274   -0.08980
 12 O    -0.00237   -0.01847    0.10432
 13 Ru    0.00245   -0.34987   -0.19677
 14 Ru    0.00133    0.03256    0.01388
 15 O     0.00377    0.00003    0.01589
 16 O    -0.00664    0.00269    0.01403
 17 O    -0.02223    0.63162   -0.54475
 18 O     0.00661   -0.15641   -0.05689
 19 Ru    0.01249    0.14502    0.17852
 20 Ru    0.14701   -0.25778    2.73916
 21 O    -0.14104    0.27601    0.07798
 22 O     0.13625    0.23258    0.10893
 23 O    -0.00268    0.03661   -0.14935
 24 O    -0.00053    0.00025    1.98600
 25 Ru    0.00014    0.02166   -2.41077
 26 Ru   -0.00006    0.00375    1.50270
 27 O    -1.20336   -0.00331   -0.59117
 28 O     1.20381   -0.00288   -0.59068
 29 O    -0.00006    0.00231   -0.25343
 30 O     0.00007    0.01217    0.35886
 31 Ru   -0.00025    0.01559   -0.15004
 32 Ru   -0.00050   -0.01167    0.27846
 33 O    -0.84664   -0.00510    0.01737
 34 O     0.84660   -0.00436    0.01808
 35 O    -0.00216   -0.01822   -0.13495
 36 O    -0.00512   -0.07531    0.02171
 37 Ru    0.00218    0.21183   -0.94866
 38 Ru    0.00233   -0.04702    0.01729
 39 O     0.03786    0.02114   -0.00573
 40 O    -0.03372    0.00692   -0.01203
 41 O     0.07665   -0.56112   -1.11283
 42 O    -0.00586    0.10565   -0.04072
 43 Ru   -0.01298    0.01187   -0.01120
 44 Ru   -0.46417    0.72118    4.64137
 45 O     3.41825   -0.63396   -2.90876
 46 O    -3.16088   -0.32371   -2.85075
 47 O    -0.00575   -0.06999   -0.14805
 48 O    -0.00009    0.02226    2.02884
 49 Ru    0.00248   -0.02684   -2.42019
 50 Ru   -0.00004    0.00756    1.49183
 51 O    -1.21341   -0.00236   -0.59275
 52 O     1.21221   -0.00254   -0.59281
 53 O    -0.00076    0.00778   -0.17127
 54 O     0.00016    0.01228    0.36110
 55 Ru   -0.00095   -0.00188   -0.16968
 56 Ru    0.00132    0.09076    0.29906
 57 O    -0.86144   -0.00693    0.03402
 58 O     0.86268   -0.00566    0.03596
 59 O    -0.00089    0.02670   -0.13650
 60 O    -0.00793    0.04046   -0.30871
 61 Ru    0.02581    0.10474   -0.13737
 62 Ru    0.00222   -0.00648    0.02262
 63 O     0.01166   -0.00631    0.00932
 64 O     0.00391    0.00131    0.00861
 65 O     0.00009   -0.06177    0.11174
 66 O     0.00215    0.06164   -0.02660
 67 Ru   -0.03026   -0.07806    0.20694
 68 Ru    0.01442   -0.23528   -0.09119
 69 O     0.17981    0.23641   -0.20189
 70 O    -0.15104    0.10211   -0.18239
 71 O     0.00064    0.00287   -0.17123
 72 N    -0.03972    1.33504    0.49960
 73 N    -0.05271   -1.33863    0.91502

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.201291    2.336884   22.620108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.288836    4.136952   22.573240    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:50:46  -4.08   +inf  -521.984338    3      1      
iter:   2  05:54:06  -4.85  -3.69  -521.983393    3      1      
iter:   3  05:57:25  -5.08  -3.16  -521.989830    2      1      
iter:   4  06:00:43  -5.25  -3.42  -521.981854    3      1      
iter:   5  06:04:01  -5.55  -3.64  -521.982964    3      1      
iter:   6  06:07:20  -5.93  -4.04  -521.983268    2      1      
iter:   7  06:10:39  -6.23  -4.42  -521.983247    2      1      
iter:   8  06:13:57  -6.26  -4.48  -521.982637    2      1      
iter:   9  06:17:14  -6.24  -4.12  -521.984756    2      1      
iter:  10  06:20:33  -6.38  -3.88  -521.982849    2      1      
iter:  11  06:23:52  -6.76  -4.33  -521.983270    2      1      
iter:  12  06:27:09  -7.04  -4.55  -521.983390    2      1      
iter:  13  06:30:24  -7.16  -4.59  -521.983275    2      1      
iter:  14  06:33:40  -7.36  -4.81  -521.983208    2      1      
iter:  15  06:36:55  -7.76  -5.03  -521.983334    2      1      

Converged after 15 iterations.

Dipole moment: (-54.128786, -37.444214, -0.259764) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +322.668294
Potential:     -486.289035
External:        +0.000000
XC:            -373.590946
Entropy (-ST):   -1.876816
Local:          +16.166762
--------------------------
Free energy:   -522.921742
Extrapolated:  -521.983334

Fermi level: -6.06799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13419    0.14660
  0   340     -6.08683    0.12155
  0   341     -6.05396    0.10333
  0   342     -6.01454    0.08210

  1   339     -6.14635    0.30509
  1   340     -6.10538    0.26329
  1   341     -6.07129    0.22589
  1   342     -6.03833    0.18950



Forces in eV/Ang:
  0 O    -0.00071   -0.02257    2.00879
  1 Ru   -0.00080    0.00688   -2.40377
  2 Ru    0.00012   -0.01172    1.47553
  3 O    -1.15647    0.00612   -0.56695
  4 O     1.15705    0.00542   -0.56629
  5 O    -0.00121   -0.01448   -0.16430
  6 O     0.00024   -0.02494    0.36898
  7 Ru    0.00007   -0.01174   -0.12338
  8 Ru    0.00335   -0.06576    0.24696
  9 O    -0.78250    0.00671    0.05647
 10 O     0.78144    0.00884    0.05410
 11 O    -0.00043   -0.01289   -0.08996
 12 O    -0.00249   -0.02011    0.10474
 13 Ru    0.00323   -0.35396   -0.19741
 14 Ru    0.00134    0.03220    0.01455
 15 O     0.00397   -0.00013    0.01635
 16 O    -0.00638    0.00235    0.01432
 17 O    -0.02218    0.63537   -0.53454
 18 O     0.00649   -0.15750   -0.05625
 19 Ru    0.01145    0.14563    0.18278
 20 Ru    0.13751   -0.27003    2.77120
 21 O    -0.14097    0.27431    0.07909
 22 O     0.13661    0.23358    0.11062
 23 O    -0.00226    0.03602   -0.14642
 24 O    -0.00059    0.00003    1.98741
 25 Ru    0.00014    0.02163   -2.40837
 26 Ru   -0.00006    0.00368    1.50289
 27 O    -1.20328   -0.00330   -0.59069
 28 O     1.20373   -0.00288   -0.59018
 29 O    -0.00009    0.00254   -0.25372
 30 O     0.00010    0.01219    0.35972
 31 Ru   -0.00024    0.01540   -0.14939
 32 Ru   -0.00040   -0.01226    0.27973
 33 O    -0.84681   -0.00504    0.01773
 34 O     0.84676   -0.00431    0.01842
 35 O    -0.00216   -0.01817   -0.13514
 36 O    -0.00535   -0.07598    0.02164
 37 Ru    0.00257    0.21591   -0.95105
 38 Ru    0.00240   -0.04674    0.01759
 39 O     0.03892    0.02103   -0.00592
 40 O    -0.03473    0.00714   -0.01238
 41 O     0.07524   -0.54762   -1.12765
 42 O    -0.00559    0.10618   -0.03960
 43 Ru   -0.01614    0.01323   -0.00974
 44 Ru   -0.45571    0.70268    4.65534
 45 O     3.42868   -0.60685   -2.90970
 46 O    -3.16075   -0.30295   -2.84226
 47 O    -0.00656   -0.07000   -0.14654
 48 O    -0.00009    0.02234    2.02990
 49 Ru    0.00246   -0.02676   -2.41733
 50 Ru   -0.00003    0.00767    1.49203
 51 O    -1.21324   -0.00241   -0.59223
 52 O     1.21206   -0.00257   -0.59226
 53 O    -0.00076    0.00790   -0.17087
 54 O     0.00016    0.01237    0.36211
 55 Ru   -0.00090   -0.00150   -0.16891
 56 Ru    0.00139    0.09140    0.30073
 57 O    -0.86157   -0.00687    0.03467
 58 O     0.86275   -0.00567    0.03657
 59 O    -0.00094    0.02654   -0.13652
 60 O    -0.00845    0.04462   -0.30683
 61 Ru    0.02632    0.09868   -0.14015
 62 Ru    0.00229   -0.00596    0.02334
 63 O     0.01229   -0.00614    0.00926
 64 O     0.00308    0.00140    0.00833
 65 O    -0.00028   -0.06370    0.11046
 66 O     0.00235    0.06271   -0.02703
 67 Ru   -0.03068   -0.08058    0.21343
 68 Ru    0.01564   -0.23981   -0.09301
 69 O     0.18302    0.24916   -0.20569
 70 O    -0.15367    0.11434   -0.18537
 71 O     0.00054    0.00343   -0.16906
 72 N    -0.04546    1.26092    0.50506
 73 N    -0.02053   -1.43033    0.92423

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.196562    2.341035   22.617511    ( 0.0000,  0.0000,  0.0000)
  73 N      3.290499    4.142070   22.574678    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:56  -4.09   +inf  -522.069831    2      1      
iter:   2  06:54:38  -2.68  -2.52  -529.186088    4      1      
iter:   3  06:58:20  -2.98  -1.68  -522.022719    4      1      
iter:   4  07:02:02  -3.76  -2.87  -521.994180    3      1      
iter:   5  07:05:44  -4.39  -3.28  -521.988446    3      1      
iter:   6  07:09:25  -4.70  -3.47  -521.982940    2      1      
iter:   7  07:13:05  -5.25  -3.97  -521.983069    2      1      
iter:   8  07:16:47  -5.59  -4.10  -521.982655    2      1      
iter:   9  07:20:28  -6.01  -4.26  -521.982295    2      1      
iter:  10  07:24:11  -6.26  -4.34  -521.981898    2      1      
iter:  11  07:27:51  -6.37  -4.51  -521.981786    2      1      
iter:  12  07:31:28  -6.77  -4.54  -521.981707    2      1      
iter:  13  07:35:02  -6.99  -4.76  -521.981680    2      1      
iter:  14  07:38:20  -7.15  -4.74  -521.982796    2      1      
iter:  15  07:41:38  -7.34  -4.12  -521.981965    2      1      
iter:  16  07:44:57  -7.67  -4.84  -521.981866    2      1      

Converged after 16 iterations.

Dipole moment: (-54.128861, -37.447540, -0.259042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +322.688318
Potential:     -486.303966
External:        +0.000000
XC:            -373.594530
Entropy (-ST):   -1.875793
Local:          +16.166209
--------------------------
Free energy:   -522.919762
Extrapolated:  -521.981866

Fermi level: -6.06748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13382    0.14667
  0   340     -6.08628    0.12153
  0   341     -6.05343    0.10332
  0   342     -6.01407    0.08213

  1   339     -6.14588    0.30514
  1   340     -6.10522    0.26367
  1   341     -6.07063    0.22573
  1   342     -6.03772    0.18940



Forces in eV/Ang:
  0 O    -0.00075   -0.02248    2.00634
  1 Ru   -0.00093    0.00682   -2.40628
  2 Ru    0.00014   -0.01157    1.47791
  3 O    -1.15811    0.00620   -0.56641
  4 O     1.15876    0.00546   -0.56572
  5 O    -0.00124   -0.01431   -0.16513
  6 O     0.00027   -0.02487    0.36858
  7 Ru    0.00013   -0.01156   -0.12469
  8 Ru    0.00342   -0.06577    0.24540
  9 O    -0.78315    0.00664    0.05613
 10 O     0.78198    0.00889    0.05357
 11 O    -0.00035   -0.01285   -0.09055
 12 O    -0.00269   -0.02150    0.10464
 13 Ru    0.00408   -0.35685   -0.19927
 14 Ru    0.00137    0.03217    0.01394
 15 O     0.00341   -0.00018    0.01653
 16 O    -0.00663    0.00229    0.01417
 17 O    -0.02392    0.63942   -0.52762
 18 O     0.00690   -0.15745   -0.05526
 19 Ru    0.01290    0.14523    0.17981
 20 Ru    0.16635   -0.27858    2.77508
 21 O    -0.14099    0.27677    0.07855
 22 O     0.13593    0.23069    0.10899
 23 O    -0.00412    0.03593   -0.14803
 24 O    -0.00057   -0.00011    1.98496
 25 Ru    0.00024    0.02179   -2.41102
 26 Ru   -0.00006    0.00358    1.50539
 27 O    -1.20506   -0.00329   -0.59018
 28 O     1.20542   -0.00285   -0.58963
 29 O    -0.00006    0.00258   -0.25515
 30 O     0.00002    0.01215    0.35917
 31 Ru   -0.00020    0.01537   -0.15076
 32 Ru   -0.00058   -0.01283    0.27824
 33 O    -0.84733   -0.00501    0.01733
 34 O     0.84728   -0.00426    0.01800
 35 O    -0.00219   -0.01831   -0.13577
 36 O    -0.00569   -0.07704    0.02070
 37 Ru    0.00238    0.22034   -0.95101
 38 Ru    0.00256   -0.04662    0.01698
 39 O     0.03920    0.02152   -0.00598
 40 O    -0.03529    0.00686   -0.01253
 41 O     0.07597   -0.53626   -1.14309
 42 O    -0.00568    0.10571   -0.03861
 43 Ru   -0.01874    0.01463   -0.01183
 44 Ru   -0.46715    0.68853    4.67597
 45 O     3.42291   -0.60457   -2.90706
 46 O    -3.16920   -0.27281   -2.84504
 47 O    -0.00680   -0.07061   -0.14954
 48 O    -0.00010    0.02233    2.02746
 49 Ru    0.00257   -0.02691   -2.41972
 50 Ru   -0.00001    0.00759    1.49440
 51 O    -1.21491   -0.00247   -0.59167
 52 O     1.21367   -0.00266   -0.59174
 53 O    -0.00075    0.00793   -0.17204
 54 O     0.00013    0.01238    0.36171
 55 Ru   -0.00097   -0.00153   -0.17030
 56 Ru    0.00135    0.09169    0.29922
 57 O    -0.86199   -0.00701    0.03430
 58 O     0.86334   -0.00561    0.03639
 59 O    -0.00094    0.02648   -0.13695
 60 O    -0.00918    0.04921   -0.30565
 61 Ru    0.02891    0.09315   -0.14316
 62 Ru    0.00227   -0.00567    0.02257
 63 O     0.01319   -0.00650    0.00913
 64 O     0.00267    0.00130    0.00811
 65 O    -0.00065   -0.06620    0.10842
 66 O     0.00221    0.06349   -0.02630
 67 Ru   -0.03137   -0.08293    0.21281
 68 Ru    0.01606   -0.24414   -0.09285
 69 O     0.18321    0.25685   -0.20844
 70 O    -0.15333    0.11600   -0.18768
 71 O    -0.00002    0.00411   -0.17133
 72 N    -0.06877    1.21619    0.51481
 73 N     0.02423   -1.45191    0.88106

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.163925    2.358933   22.602865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301757    4.167260   22.578820    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:53:28  -2.76   +inf  -521.981558    3      1      
iter:   2  07:57:13  -3.60  -3.26  -522.039262    2      1      
iter:   3  08:00:56  -3.96  -2.56  -521.994309    2      1      
iter:   4  08:04:37  -4.07  -2.99  -521.970589    3      1      
iter:   5  08:08:19  -4.48  -3.36  -521.970662    3      1      
iter:   6  08:12:00  -4.82  -3.45  -521.970184    3      1      
iter:   7  08:15:42  -5.11  -3.72  -521.969465    2      1      
iter:   8  08:19:22  -4.91  -3.67  -521.966830    2      1      
iter:   9  08:23:05  -5.10  -3.50  -521.978084    2      1      
iter:  10  08:26:46  -5.25  -3.29  -521.969577    2      1      
iter:  11  08:30:26  -5.71  -4.04  -521.969565    2      1      
iter:  12  08:34:08  -6.01  -4.05  -521.969720    3      1      
iter:  13  08:37:53  -6.24  -4.01  -521.969210    2      1      
iter:  14  08:41:32  -6.41  -4.38  -521.968933    2      1      
iter:  15  08:45:12  -6.80  -4.56  -521.969999    2      1      
iter:  16  08:48:51  -6.79  -4.05  -521.968806    2      1      
iter:  17  08:52:31  -6.83  -4.52  -521.968821    2      1      
iter:  18  08:56:11  -6.85  -4.40  -521.968994    2      1      
iter:  19  08:59:49  -7.01  -4.51  -521.968797    2      1      
iter:  20  09:03:20  -7.10  -4.62  -521.968812    2      1      
iter:  21  09:06:40  -7.21  -4.70  -521.969929    2      1      
iter:  22  09:10:00  -7.24  -4.12  -521.968923    2      1      
iter:  23  09:13:20  -7.67  -4.97  -521.968926    2      1      

Converged after 23 iterations.

Dipole moment: (-54.127585, -37.463107, -0.254319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.095360
Potential:     -486.633649
External:        +0.000000
XC:            -373.662495
Entropy (-ST):   -1.866123
Local:          +16.164919
--------------------------
Free energy:   -522.901988
Extrapolated:  -521.968926

Fermi level: -6.06375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13057    0.14691
  0   340     -6.08234    0.12141
  0   341     -6.05013    0.10355
  0   342     -6.01028    0.08209

  1   339     -6.14205    0.30503
  1   340     -6.10554    0.26800
  1   341     -6.06721    0.22607
  1   342     -6.03427    0.18971



Forces in eV/Ang:
  0 O    -0.00090   -0.02238    2.00711
  1 Ru   -0.00154    0.00617   -2.40780
  2 Ru    0.00025   -0.01154    1.47526
  3 O    -1.15647    0.00613   -0.56770
  4 O     1.15752    0.00531   -0.56682
  5 O    -0.00146   -0.01410   -0.16392
  6 O     0.00015   -0.02466    0.36849
  7 Ru    0.00061   -0.01107   -0.12463
  8 Ru    0.00394   -0.06614    0.24624
  9 O    -0.78329    0.00598    0.05587
 10 O     0.78153    0.00886    0.05248
 11 O     0.00021   -0.01310   -0.09021
 12 O    -0.00298   -0.03085    0.10360
 13 Ru    0.01094   -0.36897   -0.20768
 14 Ru    0.00109    0.03135    0.01324
 15 O     0.00093   -0.00128    0.01597
 16 O    -0.00957    0.00236    0.01303
 17 O    -0.04743    0.65599   -0.49458
 18 O     0.01109   -0.15781   -0.05158
 19 Ru    0.03020    0.14405    0.17683
 20 Ru    0.30155   -0.34214    2.80410
 21 O    -0.14451    0.28678    0.07514
 22 O     0.12911    0.20779    0.10582
 23 O     0.00053    0.03511   -0.14049
 24 O    -0.00052   -0.00033    1.98595
 25 Ru    0.00085    0.02209   -2.41266
 26 Ru   -0.00009    0.00357    1.50311
 27 O    -1.20431   -0.00315   -0.59191
 28 O     1.20405   -0.00254   -0.59114
 29 O     0.00026    0.00338   -0.25621
 30 O    -0.00004    0.01209    0.35851
 31 Ru    0.00011    0.01508   -0.15038
 32 Ru   -0.00164   -0.01531    0.27888
 33 O    -0.84689   -0.00489    0.01651
 34 O     0.84685   -0.00390    0.01712
 35 O    -0.00260   -0.01830   -0.13581
 36 O    -0.00847   -0.07926    0.01910
 37 Ru    0.00165    0.24042   -0.94308
 38 Ru    0.00326   -0.04585    0.01694
 39 O     0.04169    0.02523   -0.00708
 40 O    -0.03965    0.00532   -0.01296
 41 O     0.09288   -0.49718   -1.20519
 42 O    -0.00891    0.10474   -0.03488
 43 Ru   -0.03229    0.01895   -0.01693
 44 Ru   -0.52675    0.65510    4.79287
 45 O     3.40248   -0.60281   -2.89064
 46 O    -3.22505   -0.13034   -2.83900
 47 O    -0.00820   -0.07191   -0.14695
 48 O    -0.00012    0.02227    2.02755
 49 Ru    0.00313   -0.02683   -2.42061
 50 Ru    0.00019    0.00749    1.49190
 51 O    -1.21348   -0.00246   -0.59290
 52 O     1.21190   -0.00282   -0.59321
 53 O    -0.00080    0.00817   -0.17267
 54 O    -0.00006    0.01248    0.36162
 55 Ru   -0.00144   -0.00127   -0.17017
 56 Ru    0.00126    0.09299    0.30058
 57 O    -0.86101   -0.00745    0.03362
 58 O     0.86324   -0.00499    0.03651
 59 O    -0.00101    0.02600   -0.13558
 60 O    -0.01386    0.06843   -0.29541
 61 Ru    0.04393    0.07118   -0.15537
 62 Ru    0.00198   -0.00408    0.02118
 63 O     0.01927   -0.00904    0.00885
 64 O    -0.00016    0.00156    0.00631
 65 O    -0.00347   -0.07679    0.10469
 66 O     0.00102    0.06647   -0.02486
 67 Ru   -0.03810   -0.09291    0.21887
 68 Ru    0.01927   -0.26150   -0.09727
 69 O     0.19095    0.31168   -0.22199
 70 O    -0.15345    0.12679   -0.20039
 71 O    -0.00232    0.00581   -0.16587
 72 N    -0.02466    0.98284    0.57145
 73 N     0.01715   -1.35474    0.71169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.174214    2.349475   22.606786    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296593    4.159374   22.574099    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:21:58  -3.61   +inf  -522.035619    2      1      
iter:   2  09:25:42  -3.08  -2.73  -525.143625    3      1      
iter:   3  09:29:28  -3.30  -1.80  -521.974821    3      1      
iter:   4  09:33:12  -4.09  -3.35  -521.970710    3      1      
iter:   5  09:36:57  -4.67  -3.43  -521.966564    3      1      
iter:   6  09:40:42  -5.29  -3.75  -521.965979    3      1      
iter:   7  09:44:26  -5.49  -3.68  -521.966352    2      1      
iter:   8  09:48:11  -5.63  -3.95  -521.967506    2      1      
iter:   9  09:51:55  -6.18  -4.14  -521.966697    2      1      
iter:  10  09:55:39  -5.99  -4.20  -521.968787    2      1      
iter:  11  09:59:20  -6.16  -3.84  -521.967481    3      1      
iter:  12  10:03:01  -6.40  -4.01  -521.966876    2      1      
iter:  13  10:06:41  -6.86  -4.49  -521.967335    2      1      
iter:  14  10:10:14  -7.19  -4.42  -521.967300    2      1      
iter:  15  10:13:40  -7.24  -4.53  -521.967013    2      1      
iter:  16  10:17:05  -7.66  -4.78  -521.967198    2      1      

Converged after 16 iterations.

Dipole moment: (-54.127392, -37.457759, -0.254566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.254759
Potential:     -486.761081
External:        +0.000000
XC:            -373.688711
Entropy (-ST):   -1.867930
Local:          +16.161800
--------------------------
Free energy:   -522.901163
Extrapolated:  -521.967198

Fermi level: -6.06347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13020    0.14687
  0   340     -6.08240    0.12160
  0   341     -6.04990    0.10359
  0   342     -6.01002    0.08210

  1   339     -6.14167    0.30494
  1   340     -6.10578    0.26855
  1   341     -6.06725    0.22643
  1   342     -6.03417    0.18990



Forces in eV/Ang:
  0 O    -0.00077   -0.02236    2.00854
  1 Ru   -0.00130    0.00668   -2.40538
  2 Ru    0.00021   -0.01164    1.47714
  3 O    -1.15635    0.00622   -0.56702
  4 O     1.15726    0.00543   -0.56621
  5 O    -0.00136   -0.01444   -0.16443
  6 O     0.00014   -0.02486    0.36904
  7 Ru    0.00043   -0.01121   -0.12334
  8 Ru    0.00384   -0.06581    0.24725
  9 O    -0.78310    0.00637    0.05629
 10 O     0.78156    0.00903    0.05320
 11 O     0.00003   -0.01291   -0.08931
 12 O    -0.00246   -0.02851    0.10534
 13 Ru    0.00749   -0.36334   -0.20674
 14 Ru    0.00092    0.03203    0.01455
 15 O     0.00222   -0.00094    0.01642
 16 O    -0.00881    0.00253    0.01366
 17 O    -0.04207    0.65227   -0.50654
 18 O     0.00909   -0.15845   -0.05134
 19 Ru    0.02504    0.14439    0.18104
 20 Ru    0.24654   -0.31808    2.81254
 21 O    -0.14165    0.28095    0.07414
 22 O     0.12862    0.20975    0.10529
 23 O     0.00058    0.03657   -0.13870
 24 O    -0.00051   -0.00041    1.98724
 25 Ru    0.00059    0.02173   -2.41027
 26 Ru   -0.00010    0.00352    1.50487
 27 O    -1.20388   -0.00326   -0.59116
 28 O     1.20387   -0.00272   -0.59048
 29 O     0.00020    0.00326   -0.25579
 30 O     0.00009    0.01217    0.35933
 31 Ru   -0.00003    0.01502   -0.14890
 32 Ru   -0.00127   -0.01445    0.28001
 33 O    -0.84685   -0.00505    0.01711
 34 O     0.84682   -0.00413    0.01773
 35 O    -0.00242   -0.01842   -0.13499
 36 O    -0.00729   -0.07801    0.02215
 37 Ru    0.00163    0.23103   -0.94884
 38 Ru    0.00304   -0.04684    0.01851
 39 O     0.04213    0.02424   -0.00677
 40 O    -0.03919    0.00609   -0.01242
 41 O     0.09037   -0.51681   -1.19113
 42 O    -0.00845    0.10527   -0.03540
 43 Ru   -0.02450    0.01731   -0.01450
 44 Ru   -0.50456    0.68750    4.77030
 45 O     3.42792   -0.61487   -2.89134
 46 O    -3.22409   -0.19831   -2.83797
 47 O    -0.00945   -0.07245   -0.14101
 48 O    -0.00011    0.02239    2.02937
 49 Ru    0.00290   -0.02689   -2.41830
 50 Ru    0.00011    0.00767    1.49382
 51 O    -1.21331   -0.00249   -0.59228
 52 O     1.21185   -0.00280   -0.59251
 53 O    -0.00084    0.00818   -0.17202
 54 O     0.00002    0.01250    0.36225
 55 Ru   -0.00128   -0.00129   -0.16895
 56 Ru    0.00133    0.09236    0.30235
 57 O    -0.86131   -0.00736    0.03416
 58 O     0.86320   -0.00529    0.03676
 59 O    -0.00095    0.02624   -0.13537
 60 O    -0.01175    0.06196   -0.29807
 61 Ru    0.03734    0.08192   -0.15377
 62 Ru    0.00196   -0.00448    0.02351
 63 O     0.01774   -0.00834    0.00925
 64 O    -0.00016    0.00125    0.00747
 65 O    -0.00234   -0.07319    0.10567
 66 O     0.00149    0.06542   -0.02448
 67 Ru   -0.03626   -0.09003    0.21999
 68 Ru    0.01706   -0.25698   -0.10333
 69 O     0.18949    0.29694   -0.21769
 70 O    -0.15557    0.12935   -0.19756
 71 O    -0.00149    0.00510   -0.16505
 72 N    -0.05967    1.02203    0.57092
 73 N     0.02122   -1.30533    0.77546

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O    N                
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.165448    2.347260   22.605214    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295660    4.161195   22.570636    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:18  -4.04   +inf  -521.960813    2      1      
iter:   2  10:30:59  -3.83  -3.10  -522.542473    2      1      
iter:   3  10:34:40  -4.00  -2.22  -521.961684    2      1      
iter:   4  10:38:22  -4.75  -3.82  -521.961153    3      1      
iter:   5  10:42:05  -5.20  -3.80  -521.960266    3      1      
iter:   6  10:45:48  -5.52  -3.90  -521.959975    2      1      
iter:   7  10:49:30  -5.78  -3.85  -521.960659    2      1      
iter:   8  10:53:12  -5.94  -4.26  -521.960602    2      1      
iter:   9  10:56:52  -6.28  -4.35  -521.960488    2      1      
iter:  10  11:00:30  -6.27  -4.35  -521.962446    2      1      
iter:  11  11:04:09  -6.63  -3.86  -521.960962    2      1      
iter:  12  11:07:47  -7.05  -4.62  -521.960748    2      1      
iter:  13  11:11:25  -7.39  -4.65  -521.960922    2      1      
iter:  14  11:15:02  -7.56  -4.71  -521.960773    2      1      

Converged after 14 iterations.

Dipole moment: (-54.126922, -37.457927, -0.252488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.679221
Potential:     -487.118943
External:        +0.000000
XC:            -373.746483
Entropy (-ST):   -1.865678
Local:          +16.158272
--------------------------
Free energy:   -522.893612
Extrapolated:  -521.960773

Fermi level: -6.06172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.12848    0.14688
  0   340     -6.08062    0.12158
  0   341     -6.04818    0.10360
  0   342     -6.00806    0.08200

  1   339     -6.13977    0.30479
  1   340     -6.10650    0.27116
  1   341     -6.06607    0.22705
  1   342     -6.03243    0.18990



Forces in eV/Ang:
  0 O    -0.00087   -0.02277    2.00875
  1 Ru   -0.00141    0.00668   -2.40636
  2 Ru    0.00025   -0.01209    1.47518
  3 O    -1.15664    0.00617   -0.56738
  4 O     1.15763    0.00535   -0.56655
  5 O    -0.00141   -0.01489   -0.16490
  6 O     0.00017   -0.02497    0.36837
  7 Ru    0.00055   -0.01138   -0.12446
  8 Ru    0.00396   -0.06567    0.24718
  9 O    -0.78324    0.00630    0.05589
 10 O     0.78155    0.00911    0.05269
 11 O     0.00020   -0.01299   -0.09037
 12 O    -0.00210   -0.02886    0.10415
 13 Ru    0.00728   -0.36029   -0.21305
 14 Ru    0.00102    0.03160    0.01323
 15 O     0.00272   -0.00129    0.01638
 16 O    -0.01053    0.00231    0.01318
 17 O    -0.04457    0.65103   -0.52420
 18 O     0.00963   -0.15930   -0.05056
 19 Ru    0.02714    0.14370    0.18041
 20 Ru    0.29836   -0.32682    2.82154
 21 O    -0.14033    0.28043    0.07688
 22 O     0.12591    0.19994    0.10363
 23 O    -0.00450    0.03646   -0.13990
 24 O    -0.00040   -0.00015    1.98768
 25 Ru    0.00068    0.02136   -2.41053
 26 Ru   -0.00012    0.00376    1.50267
 27 O    -1.20441   -0.00333   -0.59163
 28 O     1.20427   -0.00276   -0.59098
 29 O     0.00028    0.00355   -0.25614
 30 O    -0.00005    0.01222    0.35886
 31 Ru    0.00000    0.01488   -0.14986
 32 Ru   -0.00162   -0.01451    0.27987
 33 O    -0.84690   -0.00511    0.01664
 34 O     0.84690   -0.00415    0.01721
 35 O    -0.00240   -0.01829   -0.13586
 36 O    -0.00763   -0.07612    0.02167
 37 Ru    0.00076    0.22872   -0.95337
 38 Ru    0.00323   -0.04672    0.01677
 39 O     0.04335    0.02484   -0.00699
 40 O    -0.04075    0.00583   -0.01253
 41 O     0.08926   -0.52434   -1.20451
 42 O    -0.00834    0.10625   -0.03516
 43 Ru   -0.02479    0.01656   -0.01964
 44 Ru   -0.51921    0.70200    4.79635
 45 O     3.42414   -0.63891   -2.87445
 46 O    -3.26401   -0.18115   -2.85575
 47 O    -0.00725   -0.07289   -0.14260
 48 O    -0.00014    0.02257    2.02924
 49 Ru    0.00292   -0.02657   -2.41898
 50 Ru    0.00013    0.00789    1.49168
 51 O    -1.21366   -0.00234   -0.59259
 52 O     1.21215   -0.00268   -0.59290
 53 O    -0.00076    0.00833   -0.17256
 54 O    -0.00001    0.01255    0.36158
 55 Ru   -0.00141   -0.00099   -0.16998
 56 Ru    0.00125    0.09226    0.30324
 57 O    -0.86135   -0.00746    0.03377
 58 O     0.86350   -0.00505    0.03661
 59 O    -0.00087    0.02621   -0.13603
 60 O    -0.01183    0.05898   -0.29668
 61 Ru    0.03902    0.08419   -0.16253
 62 Ru    0.00177   -0.00428    0.02251
 63 O     0.01899   -0.00817    0.00914
 64 O    -0.00095    0.00147    0.00730
 65 O    -0.00251   -0.07124    0.10425
 66 O     0.00111    0.06516   -0.02383
 67 Ru   -0.03584   -0.08764    0.21558
 68 Ru    0.01622   -0.25636   -0.11098
 69 O     0.19486    0.31202   -0.22261
 70 O    -0.16101    0.13881   -0.20242
 71 O    -0.00235    0.00531   -0.16533
 72 N    -0.02700    0.93421    0.55993
 73 N     0.06034   -1.23603    0.76149

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O   N                 
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.151502    2.333730   22.611882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285169    4.147241   22.563312    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:35:45  -3.23   +inf  -521.962364    3      1      
iter:   2  11:39:29  -3.96  -3.23  -522.127002    2      1      
iter:   3  11:43:15  -4.19  -2.51  -521.959514    2      1      
iter:   4  11:47:01  -4.49  -3.30  -521.960555    2      1      
iter:   5  11:50:45  -4.79  -3.63  -521.960575    3      1      
iter:   6  11:54:26  -5.21  -3.69  -521.960690    3      1      
iter:   7  11:58:11  -5.57  -3.84  -521.960589    3      1      
iter:   8  12:01:53  -5.49  -3.89  -521.967085    2      1      
iter:   9  12:05:34  -5.47  -3.42  -521.959257    2      1      
iter:  10  12:09:16  -5.71  -3.59  -521.961809    2      1      
iter:  11  12:12:58  -6.08  -4.14  -521.961430    2      1      
iter:  12  12:16:40  -6.31  -4.43  -521.961445    2      1      
iter:  13  12:20:22  -6.61  -4.23  -521.961258    2      1      
iter:  14  12:24:01  -6.96  -4.54  -521.961313    2      1      
iter:  15  12:27:38  -6.91  -4.62  -521.960433    2      1      
iter:  16  12:31:16  -7.19  -4.16  -521.961195    2      1      
iter:  17  12:34:50  -7.64  -4.81  -521.961077    2      1      

Converged after 17 iterations.

Dipole moment: (-54.125449, -37.447863, -0.251946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.848321
Potential:     -487.265506
External:        +0.000000
XC:            -373.771930
Entropy (-ST):   -1.867400
Local:          +16.161738
--------------------------
Free energy:   -522.894777
Extrapolated:  -521.961077

Fermi level: -6.06151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.12805    0.14677
  0   340     -6.08036    0.12155
  0   341     -6.04776    0.10349
  0   342     -6.00749    0.08181

  1   339     -6.13955    0.30478
  1   340     -6.10773    0.27268
  1   341     -6.06684    0.22814
  1   342     -6.03227    0.18996



Forces in eV/Ang:
  0 O    -0.00075   -0.02287    2.00749
  1 Ru   -0.00155    0.00742   -2.40694
  2 Ru    0.00028   -0.01211    1.47574
  3 O    -1.15638    0.00610   -0.56740
  4 O     1.15749    0.00532   -0.56660
  5 O    -0.00138   -0.01536   -0.16516
  6 O     0.00011   -0.02507    0.36835
  7 Ru    0.00063   -0.01146   -0.12415
  8 Ru    0.00398   -0.06486    0.24658
  9 O    -0.78302    0.00646    0.05611
 10 O     0.78124    0.00933    0.05300
 11 O     0.00058   -0.01295   -0.08983
 12 O    -0.00072   -0.02528    0.10379
 13 Ru    0.00316   -0.34795   -0.21361
 14 Ru    0.00076    0.03184    0.01306
 15 O     0.00272   -0.00133    0.01580
 16 O    -0.01253    0.00287    0.01293
 17 O    -0.04799    0.63653   -0.55666
 18 O     0.00915   -0.15857   -0.04963
 19 Ru    0.03314    0.14472    0.18163
 20 Ru    0.33367   -0.28092    2.84063
 21 O    -0.14064    0.28549    0.07834
 22 O     0.12219    0.18808    0.09882
 23 O    -0.00609    0.03834   -0.14463
 24 O    -0.00011    0.00019    1.98630
 25 Ru    0.00070    0.02105   -2.41098
 26 Ru   -0.00016    0.00383    1.50288
 27 O    -1.20428   -0.00336   -0.59153
 28 O     1.20399   -0.00277   -0.59104
 29 O     0.00048    0.00329   -0.25491
 30 O    -0.00012    0.01226    0.35920
 31 Ru   -0.00000    0.01500   -0.14940
 32 Ru   -0.00207   -0.01316    0.27899
 33 O    -0.84681   -0.00523    0.01692
 34 O     0.84690   -0.00428    0.01745
 35 O    -0.00222   -0.01804   -0.13539
 36 O    -0.00672   -0.07346    0.02467
 37 Ru   -0.00147    0.21650   -0.95610
 38 Ru    0.00358   -0.04731    0.01699
 39 O     0.04298    0.02550   -0.00710
 40 O    -0.04064    0.00578   -0.01147
 41 O     0.08908   -0.56497   -1.18868
 42 O    -0.00895    0.10747   -0.03595
 43 Ru   -0.01338    0.01424   -0.01988
 44 Ru   -0.50201    0.77244    4.80236
 45 O     3.38730   -0.71481   -2.83832
 46 O    -3.31766   -0.24698   -2.88069
 47 O    -0.00851   -0.07222   -0.14326
 48 O    -0.00016    0.02249    2.02848
 49 Ru    0.00279   -0.02685   -2.42019
 50 Ru    0.00014    0.00786    1.49200
 51 O    -1.21353   -0.00223   -0.59248
 52 O     1.21201   -0.00264   -0.59290
 53 O    -0.00067    0.00830   -0.17215
 54 O    -0.00003    0.01244    0.36177
 55 Ru   -0.00157   -0.00137   -0.16974
 56 Ru    0.00094    0.09095    0.30361
 57 O    -0.86134   -0.00762    0.03368
 58 O     0.86371   -0.00488    0.03670
 59 O    -0.00057    0.02653   -0.13577
 60 O    -0.00916    0.04664   -0.29954
 61 Ru    0.03493    0.10183   -0.16339
 62 Ru    0.00132   -0.00510    0.02363
 63 O     0.01803   -0.00820    0.00952
 64 O    -0.00074    0.00128    0.00805
 65 O    -0.00130   -0.06284    0.10781
 66 O     0.00016    0.06283   -0.02341
 67 Ru   -0.03330   -0.08334    0.21064
 68 Ru    0.00865   -0.24535   -0.11605
 69 O     0.19401    0.29261   -0.20883
 70 O    -0.16440    0.13151   -0.19722
 71 O    -0.00337    0.00264   -0.16758
 72 N    -0.01209    0.87833    0.49575
 73 N     0.12717   -1.11184    0.79475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O   N                 
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.146643    2.331648   22.614598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282838    4.141732   22.563701    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:48:17  -4.22   +inf  -521.969652    3      1      
iter:   2  12:51:59  -4.54  -3.41  -522.001370    3      1      
iter:   3  12:55:39  -4.63  -2.70  -521.977368    3      1      
iter:   4  12:59:20  -5.02  -3.24  -521.966600    3      1      
iter:   5  13:03:03  -5.77  -3.97  -521.967435    2      1      
iter:   6  13:06:47  -5.97  -3.92  -521.966588    2      1      
iter:   7  13:10:29  -6.22  -4.31  -521.966381    1      1      
iter:   8  13:14:11  -6.32  -4.47  -521.966511    2      1      
iter:   9  13:17:52  -6.17  -4.39  -521.965528    2      1      
iter:  10  13:21:30  -6.56  -4.03  -521.966148    2      1      
iter:  11  13:25:06  -6.95  -4.55  -521.966493    2      1      
iter:  12  13:28:41  -7.25  -4.58  -521.966112    2      1      
iter:  13  13:32:05  -7.56  -4.78  -521.966103    1      1      

Converged after 13 iterations.

Dipole moment: (-54.125327, -37.444662, -0.252908) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +323.658543
Potential:     -487.117663
External:        +0.000000
XC:            -373.739788
Entropy (-ST):   -1.869218
Local:          +16.167414
--------------------------
Free energy:   -522.900712
Extrapolated:  -521.966103

Fermi level: -6.06255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.12902    0.14674
  0   340     -6.08117    0.12143
  0   341     -6.04856    0.10335
  0   342     -6.00844    0.08176

  1   339     -6.14069    0.30488
  1   340     -6.10770    0.27156
  1   341     -6.06803    0.22831
  1   342     -6.03317    0.18982



Forces in eV/Ang:
  0 O    -0.00073   -0.02231    2.00672
  1 Ru   -0.00168    0.00779   -2.40695
  2 Ru    0.00029   -0.01138    1.47638
  3 O    -1.15651    0.00622   -0.56743
  4 O     1.15767    0.00544   -0.56663
  5 O    -0.00135   -0.01488   -0.16466
  6 O     0.00011   -0.02482    0.36863
  7 Ru    0.00065   -0.01121   -0.12381
  8 Ru    0.00394   -0.06450    0.24613
  9 O    -0.78297    0.00651    0.05643
 10 O     0.78115    0.00943    0.05325
 11 O     0.00069   -0.01293   -0.08974
 12 O    -0.00059   -0.02274    0.10337
 13 Ru    0.00264   -0.34573   -0.21253
 14 Ru    0.00063    0.03184    0.01210
 15 O     0.00236   -0.00103    0.01514
 16 O    -0.01277    0.00324    0.01222
 17 O    -0.05224    0.63041   -0.56886
 18 O     0.00834   -0.15791   -0.05117
 19 Ru    0.03468    0.14587    0.17941
 20 Ru    0.34591   -0.27330    2.83100
 21 O    -0.14236    0.29195    0.08021
 22 O     0.12299    0.18812    0.10020
 23 O    -0.00565    0.03800   -0.14684
 24 O    -0.00011    0.00004    1.98545
 25 Ru    0.00073    0.02145   -2.41174
 26 Ru   -0.00017    0.00352    1.50358
 27 O    -1.20434   -0.00325   -0.59137
 28 O     1.20399   -0.00265   -0.59090
 29 O     0.00055    0.00281   -0.25407
 30 O    -0.00011    0.01208    0.35931
 31 Ru    0.00001    0.01530   -0.14953
 32 Ru   -0.00225   -0.01294    0.27838
 33 O    -0.84691   -0.00512    0.01702
 34 O     0.84699   -0.00416    0.01751
 35 O    -0.00219   -0.01802   -0.13528
 36 O    -0.00662   -0.07268    0.02402
 37 Ru   -0.00196    0.21327   -0.95581
 38 Ru    0.00361   -0.04729    0.01556
 39 O     0.04186    0.02545   -0.00808
 40 O    -0.03964    0.00533   -0.01179
 41 O     0.08846   -0.57219   -1.17487
 42 O    -0.00984    0.10721   -0.03683
 43 Ru   -0.01247    0.01426   -0.01958
 44 Ru   -0.50387    0.77264    4.80448
 45 O     3.36497   -0.72431   -2.82485
 46 O    -3.31605   -0.24890   -2.89337
 47 O    -0.00799   -0.07206   -0.14582
 48 O    -0.00015    0.02214    2.02785
 49 Ru    0.00280   -0.02758   -2.42090
 50 Ru    0.00014    0.00750    1.49255
 51 O    -1.21366   -0.00247   -0.59243
 52 O     1.21212   -0.00291   -0.59288
 53 O    -0.00057    0.00803   -0.17156
 54 O    -0.00002    0.01230    0.36225
 55 Ru   -0.00162   -0.00199   -0.16960
 56 Ru    0.00082    0.09069    0.30274
 57 O    -0.86127   -0.00784    0.03361
 58 O     0.86374   -0.00500    0.03671
 59 O    -0.00051    0.02663   -0.13557
 60 O    -0.00910    0.04128   -0.30097
 61 Ru    0.03469    0.10525   -0.16175
 62 Ru    0.00121   -0.00536    0.02248
 63 O     0.01711   -0.00828    0.00871
 64 O     0.00026    0.00138    0.00728
 65 O    -0.00132   -0.05941    0.10842
 66 O    -0.00006    0.06276   -0.02445
 67 Ru   -0.03270   -0.08263    0.20685
 68 Ru    0.00705   -0.24105   -0.11149
 69 O     0.19206    0.28133   -0.20519
 70 O    -0.16323    0.12332   -0.19504
 71 O    -0.00418    0.00263   -0.16874
 72 N    -0.01205    0.94064    0.45332
 73 N     0.12157   -1.13240    0.81468

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O   N                 
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.111938    2.317327   22.628398    ( 0.0000,  0.0000,  0.0000)
  73 N      3.268600    4.111331   22.563339    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:38  -2.69   +inf  -522.019560    3      1      
iter:   2  13:44:21  -3.31  -2.87  -522.783433    3      1      
iter:   3  13:48:05  -3.62  -2.08  -522.020171    3      1      
iter:   4  13:51:51  -3.99  -2.93  -522.003640    3      1      
iter:   5  13:55:35  -4.31  -3.02  -522.001563    3      1      
iter:   6  13:59:20  -4.60  -3.15  -521.989438    3      1      
iter:   7  14:03:04  -4.93  -3.70  -521.989208    2      1      
iter:   8  14:06:45  -4.88  -3.67  -521.989057    2      1      
iter:   9  14:10:24  -4.79  -3.74  -521.985546    2      1      
iter:  10  14:14:06  -5.24  -3.61  -521.988583    2      1      
iter:  11  14:17:47  -5.63  -3.83  -521.987467    3      1      
iter:  12  14:21:28  -5.81  -4.05  -521.986213    3      1      
iter:  13  14:25:09  -6.18  -3.84  -521.986912    2      1      
iter:  14  14:28:50  -6.45  -4.21  -521.987017    2      1      
iter:  15  14:32:33  -6.63  -4.29  -521.986911    2      1      
iter:  16  14:36:14  -6.58  -4.24  -521.988320    2      1      
iter:  17  14:39:53  -6.74  -4.03  -521.987377    2      1      
iter:  18  14:43:29  -7.01  -4.58  -521.987024    2      1      
iter:  19  14:46:59  -7.02  -4.39  -521.987459    2      1      
iter:  20  14:50:17  -7.11  -4.67  -521.987402    2      1      
iter:  21  14:53:35  -7.26  -4.79  -521.987269    2      1      
iter:  22  14:56:54  -7.64  -4.97  -521.987465    2      1      

Converged after 22 iterations.

Dipole moment: (-54.122307, -37.427690, -0.258649) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +322.739620
Potential:     -486.340777
External:        +0.000000
XC:            -373.618328
Entropy (-ST):   -1.874592
Local:          +16.169316
--------------------------
Free energy:   -522.924760
Extrapolated:  -521.987465

Fermi level: -6.06685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13249    0.14632
  0   340     -6.08507    0.12120
  0   341     -6.05284    0.10334
  0   342     -6.01249    0.08163

  1   339     -6.14565    0.30551
  1   340     -6.10739    0.26665
  1   341     -6.07388    0.23002
  1   342     -6.03826    0.19067



Forces in eV/Ang:
  0 O    -0.00048   -0.02255    2.00873
  1 Ru   -0.00237    0.00801   -2.40282
  2 Ru    0.00036   -0.01143    1.47643
  3 O    -1.15613    0.00602   -0.56698
  4 O     1.15767    0.00525   -0.56620
  5 O    -0.00128   -0.01493   -0.16553
  6 O    -0.00002   -0.02477    0.36883
  7 Ru    0.00085   -0.01135   -0.12331
  8 Ru    0.00405   -0.06416    0.24593
  9 O    -0.78265    0.00631    0.05735
 10 O     0.78052    0.00956    0.05403
 11 O     0.00145   -0.01286   -0.08966
 12 O     0.00142   -0.01398    0.10181
 13 Ru   -0.00375   -0.33200   -0.19788
 14 Ru    0.00019    0.03073    0.01452
 15 O    -0.00039   -0.00138    0.01469
 16 O    -0.01516    0.00478    0.01254
 17 O    -0.06381    0.60748   -0.59045
 18 O     0.00859   -0.15451   -0.05492
 19 Ru    0.05168    0.14509    0.18983
 20 Ru    0.42900   -0.23574    2.74224
 21 O    -0.15044    0.31595    0.08675
 22 O     0.12040    0.17320    0.10026
 23 O    -0.00105    0.03847   -0.15634
 24 O     0.00015    0.00078    1.98709
 25 Ru    0.00089    0.02126   -2.40717
 26 Ru   -0.00021    0.00376    1.50318
 27 O    -1.20438   -0.00338   -0.59045
 28 O     1.20364   -0.00272   -0.59023
 29 O     0.00089    0.00175   -0.25259
 30 O    -0.00021    0.01182    0.36009
 31 Ru    0.00007    0.01553   -0.14924
 32 Ru   -0.00320   -0.01019    0.27740
 33 O    -0.84687   -0.00527    0.01803
 34 O     0.84706   -0.00424    0.01847
 35 O    -0.00203   -0.01749   -0.13490
 36 O    -0.00502   -0.07061    0.02614
 37 Ru   -0.00620    0.19504   -0.93573
 38 Ru    0.00372   -0.04613    0.01764
 39 O     0.03647    0.02582   -0.00867
 40 O    -0.03486    0.00308   -0.00987
 41 O     0.09141   -0.62287   -1.09653
 42 O    -0.01285    0.10810   -0.04201
 43 Ru    0.01218    0.00930   -0.00573
 44 Ru   -0.51169    0.83028    4.71137
 45 O     3.23620   -0.83904   -2.76577
 46 O    -3.35699   -0.29656   -2.95103
 47 O    -0.00196   -0.07101   -0.14992
 48 O    -0.00019    0.02193    2.03035
 49 Ru    0.00297   -0.02741   -2.41782
 50 Ru    0.00019    0.00740    1.49240
 51 O    -1.21371   -0.00212   -0.59167
 52 O     1.21199   -0.00275   -0.59239
 53 O    -0.00027    0.00792   -0.17296
 54 O    -0.00005    0.01217    0.36264
 55 Ru   -0.00198   -0.00260   -0.16903
 56 Ru    0.00011    0.08873    0.30040
 57 O    -0.86076   -0.00795    0.03370
 58 O     0.86388   -0.00430    0.03740
 59 O     0.00008    0.02706   -0.13537
 60 O    -0.00555    0.02120   -0.30141
 61 Ru    0.03014    0.13120   -0.14498
 62 Ru    0.00038   -0.00698    0.02547
 63 O     0.01250   -0.00779    0.00937
 64 O     0.00467    0.00196    0.00870
 65 O     0.00060   -0.04697    0.11900
 66 O    -0.00244    0.05893   -0.02768
 67 Ru   -0.02577   -0.06850    0.20684
 68 Ru   -0.00731   -0.21840   -0.10610
 69 O     0.18047    0.23985   -0.18624
 70 O    -0.15987    0.09133   -0.18815
 71 O    -0.00559   -0.00092   -0.17184
 72 N     0.03820    1.30108    0.40160
 73 N     0.10694   -1.32494    0.92501

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O   N                 
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.098070    2.316662   22.629019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.268967    4.109635   22.562242    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:05:22  -3.73   +inf  -522.126859    3      1      
iter:   2  15:09:04  -2.51  -2.43  -532.455396    4      1      
iter:   3  15:12:44  -2.82  -1.60  -522.070838    4      1      
iter:   4  15:16:25  -3.52  -2.69  -522.011400    3      1      
iter:   5  15:20:02  -4.16  -3.06  -522.000616    3      1      
iter:   6  15:23:43  -4.46  -3.23  -521.990867    3      1      
iter:   7  15:27:25  -4.90  -3.85  -521.989561    2      1      
iter:   8  15:31:05  -5.28  -4.03  -521.988598    2      1      
iter:   9  15:34:47  -5.66  -4.23  -521.988160    2      1      
iter:  10  15:38:29  -6.05  -4.22  -521.988758    2      1      
iter:  11  15:42:12  -6.03  -4.15  -521.986617    2      1      
iter:  12  15:45:55  -6.28  -3.70  -521.988230    2      1      
iter:  13  15:49:34  -6.70  -4.45  -521.988335    2      1      
iter:  14  15:53:13  -7.14  -4.57  -521.988130    1      1      
iter:  15  15:56:50  -7.34  -4.88  -521.988178    2      1      
iter:  16  16:00:23  -7.60  -4.95  -521.988196    2      1      

Converged after 16 iterations.

Dipole moment: (-54.122200, -37.426165, -0.257913) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3059103.813154)

Kinetic:       +322.730982
Potential:     -486.332746
External:        +0.000000
XC:            -373.617852
Entropy (-ST):   -1.873796
Local:          +16.168318
--------------------------
Free energy:   -522.925094
Extrapolated:  -521.988196

Fermi level: -6.06640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.13198    0.14629
  0   340     -6.08445    0.12111
  0   341     -6.05234    0.10331
  0   342     -6.01193    0.08158

  1   339     -6.14549    0.30579
  1   340     -6.10763    0.26740
  1   341     -6.07388    0.23053
  1   342     -6.03782    0.19068



Forces in eV/Ang:
  0 O    -0.00049   -0.02247    2.00629
  1 Ru   -0.00264    0.00829   -2.40571
  2 Ru    0.00040   -0.01123    1.47849
  3 O    -1.15781    0.00607   -0.56645
  4 O     1.15950    0.00526   -0.56564
  5 O    -0.00132   -0.01490   -0.16663
  6 O     0.00001   -0.02468    0.36787
  7 Ru    0.00092   -0.01110   -0.12520
  8 Ru    0.00426   -0.06388    0.24367
  9 O    -0.78321    0.00616    0.05731
 10 O     0.78084    0.00967    0.05366
 11 O     0.00169   -0.01294   -0.09004
 12 O     0.00171   -0.01319    0.10090
 13 Ru   -0.00500   -0.32930   -0.19966
 14 Ru    0.00023    0.03012    0.01376
 15 O    -0.00084   -0.00140    0.01475
 16 O    -0.01641    0.00473    0.01189
 17 O    -0.06833    0.60084   -0.59861
 18 O     0.00880   -0.15351   -0.05393
 19 Ru    0.05566    0.14534    0.18938
 20 Ru    0.48498   -0.23184    2.74639
 21 O    -0.15162    0.32335    0.08881
 22 O     0.11924    0.16364    0.09747
 23 O    -0.00654    0.03928   -0.16021
 24 O     0.00030    0.00077    1.98462
 25 Ru    0.00100    0.02122   -2.41009
 26 Ru   -0.00026    0.00360    1.50504
 27 O    -1.20634   -0.00340   -0.58991
 28 O     1.20545   -0.00270   -0.58972
 29 O     0.00103    0.00149   -0.25368
 30 O    -0.00033    0.01170    0.35921
 31 Ru    0.00007    0.01550   -0.15135
 32 Ru   -0.00365   -0.01024    0.27495
 33 O    -0.84743   -0.00527    0.01778
 34 O     0.84765   -0.00420    0.01818
 35 O    -0.00202   -0.01736   -0.13532
 36 O    -0.00523   -0.07027    0.02623
 37 Ru   -0.00755    0.19473   -0.93331
 38 Ru    0.00412   -0.04567    0.01694
 39 O     0.03642    0.02689   -0.00876
 40 O    -0.03490    0.00258   -0.00958
 41 O     0.09279   -0.63205   -1.09905
 42 O    -0.01352    0.10827   -0.04165
 43 Ru    0.01114    0.00930   -0.00560
 44 Ru   -0.53466    0.84819    4.73326
 45 O     3.20729   -0.87818   -2.73247
 46 O    -3.37911   -0.27867   -2.96857
 47 O    -0.00331   -0.07109   -0.15419
 48 O    -0.00021    0.02190    2.02795
 49 Ru    0.00312   -0.02766   -2.42082
 50 Ru    0.00021    0.00737    1.49424
 51 O    -1.21549   -0.00210   -0.59106
 52 O     1.21365   -0.00281   -0.59187
 53 O    -0.00022    0.00804   -0.17461
 54 O    -0.00006    0.01216    0.36187
 55 Ru   -0.00215   -0.00285   -0.17105
 56 Ru    0.00000    0.08853    0.29831
 57 O    -0.86110   -0.00812    0.03336
 58 O     0.86456   -0.00401    0.03745
 59 O     0.00020    0.02711   -0.13537
 60 O    -0.00538    0.01861   -0.29893
 61 Ru    0.03146    0.13375   -0.14830
 62 Ru    0.00009   -0.00694    0.02518
 63 O     0.01344   -0.00826    0.00944
 64 O     0.00464    0.00198    0.00889
 65 O     0.00074   -0.04427    0.11922
 66 O    -0.00262    0.05859   -0.02735
 67 Ru   -0.02679   -0.06829    0.20526
 68 Ru   -0.01013   -0.21582   -0.10614
 69 O     0.18229    0.24169   -0.18192
 70 O    -0.16188    0.08833   -0.18664
 71 O    -0.00710   -0.00192   -0.17380
 72 N     0.04062    1.32088    0.37665
 73 N     0.15232   -1.35703    0.91356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
            O                     
                                  
          ORu   O N RuO           
            O   N                 
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.060946    2.313063   22.630084    ( 0.0000,  0.0000,  0.0000)
  73 N      3.271356    4.105365   22.557227    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.414892    0.000000    0.000000    36     0.1782
  2. axis:    yes   -0.000000    9.423069    0.000000    52     0.1812
  3. axis:    no     0.000000    0.000000   32.829784   184     0.1784

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1793

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:08:54  -2.98   +inf  -521.985205    3      1      
iter:   2  16:12:36  -3.71  -3.16  -522.293601    3      1      
iter:   3  16:16:16  -3.99  -2.37  -521.987048    3      1      
iter:   4  16:19:57  -4.30  -3.14  -521.990696    3      1      
iter:   5  16:23:40  -4.66  -3.26  -521.985004    3      1      
iter:   6  16:27:19  -4.99  -3.73  -521.984431    2      1      
iter:   7  16:31:00  -5.28  -3.82  -521.984297    2      1      
