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

User:   hao@node047.cluster
Date:   Thu Feb 10 14:33:18 2022
Arch:   x86_64
Pid:    23278
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: 89.45 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   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.186909    2.157646   23.054694    ( 0.0000,  0.0000,  0.0000)
  73 N      3.194789    3.020136   23.760554    ( 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  +0.80   +inf  -644.395434    4      1      
iter:   2  14:42:22  -0.09  -1.02  -612.481291    37     1      
iter:   3  14:46:18  +0.33  -1.06  -1169.374405    37     1      
iter:   4  14:50:07  -0.17  -0.81  -758.850739    34     1      
iter:   5  14:53:58  -0.05  -1.03  -557.012309    37     1      
iter:   6  14:57:46  -0.49  -1.33  -533.930707    35     1      
iter:   7  15:01:31  -0.86  -1.45  -532.589016    4      1      
iter:   8  15:05:17  -1.43  -1.45  -531.371031    4      1      
iter:   9  15:08:58  -1.66  -1.48  -530.804918    35     1      
iter:  10  15:12:32  -1.57  -1.51  -529.715960    33     1      
iter:  11  15:15:51  -1.56  -1.57  -539.464645    4      1      
iter:  12  15:19:09  -1.40  -1.44  -536.839493    4      1      
iter:  13  15:22:58  -2.03  -1.53  -532.131622    3      1      
iter:  14  15:26:53  -2.11  -1.64  -533.313514    3      1      
iter:  15  15:30:49  -2.25  -1.62  -532.383865    35     1      
iter:  16  15:34:43  -2.09  -1.69  -529.182025    36     1      
iter:  17  15:38:40  -2.62  -1.87  -529.432335    3      1      
iter:  18  15:42:36  -2.44  -1.87  -530.214060    4      1      
iter:  19  15:46:32  -2.58  -1.92  -529.539806    3      1      
iter:  20  15:50:27  -2.51  -2.06  -528.903425    4      1      
iter:  21  15:54:16  -2.89  -2.22  -528.587605    3      1      
iter:  22  15:57:58  -3.20  -2.55  -528.638259    3      1      
iter:  23  16:01:38  -3.52  -2.52  -528.576920    3      1      
iter:  24  16:05:17  -3.75  -2.65  -528.541758    3      1      
iter:  25  16:09:00  -3.68  -2.78  -528.549288    3      1      
iter:  26  16:12:38  -3.78  -2.81  -528.521136    3      1      
iter:  27  16:16:12  -4.29  -2.94  -528.519169    3      1      
iter:  28  16:19:44  -4.45  -2.98  -528.524599    3      1      
iter:  29  16:23:32  -4.67  -3.02  -528.516358    3      1      
iter:  30  16:27:22  -4.97  -3.09  -528.515298    3      1      
iter:  31  16:31:17  -4.78  -3.16  -528.535757    3      1      
iter:  32  16:35:09  -4.96  -2.93  -528.519371    3      1      
iter:  33  16:39:00  -5.19  -3.22  -528.515555    3      1      
iter:  34  16:42:50  -5.45  -3.37  -528.515499    3      1      
iter:  35  16:46:39  -5.23  -3.46  -528.514662    2      1      
iter:  36  16:50:32  -5.49  -3.47  -528.514043    3      1      
iter:  37  16:54:23  -5.75  -3.63  -528.516371    2      1      
iter:  38  16:58:15  -5.78  -3.69  -528.515138    3      1      
iter:  39  17:02:05  -5.95  -3.96  -528.514351    2      1      
iter:  40  17:05:47  -6.16  -3.79  -528.515214    2      1      
iter:  41  17:09:31  -6.65  -4.17  -528.515265    2      1      
iter:  42  17:13:12  -6.70  -4.22  -528.515517    2      1      
iter:  43  17:16:55  -7.23  -4.38  -528.515610    2      1      
iter:  44  17:20:37  -7.01  -4.39  -528.515622    2      1      
iter:  45  17:24:20  -7.19  -4.50  -528.515626    2      1      
iter:  46  17:27:58  -7.31  -4.50  -528.515978    2      1      
iter:  47  17:31:11  -7.91  -4.58  -528.515800    2      1      

Converged after 47 iterations.

Dipole moment: (-54.114037, -37.649516, 0.279274) |e|*Ang

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

Kinetic:       +327.124346
Potential:     -493.084030
External:        +0.000000
XC:            -377.779683
Entropy (-ST):   -1.822421
Local:          +16.134777
--------------------------
Free energy:   -529.427010
Extrapolated:  -528.515800

Fermi level: -5.58717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62427    0.13149
  0   340     -5.57592    0.10487
  0   341     -5.57173    0.10255
  0   342     -5.56459    0.09862

  1   339     -5.70112    0.33671
  1   340     -5.61780    0.25599
  1   341     -5.59717    0.23332
  1   342     -5.56169    0.19407



Forces in eV/Ang:
  0 O    -0.00003   -0.01757    1.99959
  1 Ru    0.00016   -0.00727   -2.37572
  2 Ru   -0.00004   -0.00939    1.48903
  3 O    -1.15828    0.00126   -0.56833
  4 O     1.15824    0.00127   -0.56835
  5 O    -0.00010   -0.01640   -0.17280
  6 O     0.00004   -0.01659    0.36725
  7 Ru   -0.00003    0.00060   -0.13351
  8 Ru    0.00031   -0.02425    0.19363
  9 O    -0.78670    0.00317    0.06619
 10 O     0.78679    0.00308    0.06650
 11 O    -0.00038   -0.01273   -0.10005
 12 O     0.00046   -0.01103   -0.02104
 13 Ru   -0.00116   -0.07719    0.02515
 14 Ru    0.00152    0.00144    0.01915
 15 O    -0.00360   -0.00195   -0.00302
 16 O     0.00475   -0.00171   -0.00262
 17 O     0.01003   -0.09521    0.14694
 18 O    -0.00142   -0.00281   -0.00911
 19 Ru    0.00135   -0.01080    0.00537
 20 Ru   -0.04067    0.21476   -0.23854
 21 O    -0.10952    0.13699    0.10806
 22 O     0.11279    0.13874    0.10419
 23 O    -0.00030   -0.01219    0.01670
 24 O    -0.00005   -0.00263    1.97720
 25 Ru    0.00014    0.01973   -2.40379
 26 Ru   -0.00001    0.00159    1.51443
 27 O    -1.21435   -0.00300   -0.59449
 28 O     1.21434   -0.00301   -0.59451
 29 O    -0.00013    0.00146   -0.25344
 30 O     0.00001    0.00330    0.36196
 31 Ru   -0.00005    0.01370   -0.16501
 32 Ru    0.00041   -0.04984    0.22159
 33 O    -0.84905   -0.00219    0.01759
 34 O     0.84914   -0.00211    0.01785
 35 O    -0.00013   -0.01472   -0.13896
 36 O     0.00001   -0.00814   -0.02709
 37 Ru   -0.00089    0.11023    0.01302
 38 Ru    0.00130   -0.00171    0.00713
 39 O    -0.00210    0.00426   -0.00756
 40 O     0.00309    0.00380   -0.00755
 41 O     0.00056   -0.03387   -0.00165
 42 O    -0.00110   -0.00203   -0.01264
 43 Ru   -0.00083    0.01280   -0.04886
 44 Ru   -0.00212    0.13059    0.01418
 45 O     0.08736   -0.00200   -0.29763
 46 O    -0.09415    0.00816   -0.32948
 47 O     0.00039    0.00128   -0.00311
 48 O    -0.00002    0.02149    1.99508
 49 Ru    0.00001   -0.01296   -2.39772
 50 Ru   -0.00002    0.00751    1.49061
 51 O    -1.21356    0.00179   -0.59345
 52 O     1.21356    0.00179   -0.59346
 53 O    -0.00018    0.01558   -0.21145
 54 O    -0.00000    0.01233    0.36976
 55 Ru    0.00013   -0.01351   -0.17947
 56 Ru    0.00051    0.06877    0.20201
 57 O    -0.86869   -0.00449    0.04341
 58 O     0.86855   -0.00443    0.04364
 59 O    -0.00015    0.02446   -0.11569
 60 O     0.00020   -0.01817   -0.04650
 61 Ru    0.00029    0.02208    0.04440
 62 Ru    0.00125   -0.00020    0.00261
 63 O    -0.00127   -0.00296    0.00202
 64 O     0.00105   -0.00293    0.00176
 65 O     0.00109   -0.01665    0.02141
 66 O    -0.00135    0.00501   -0.00253
 67 Ru   -0.00002   -0.00257    0.00664
 68 Ru   -0.00329    0.00435    0.03327
 69 O     0.00239   -0.01251   -0.00520
 70 O    -0.00240   -0.01230   -0.00514
 71 O    -0.00015   -0.00260   -0.01252
 72 N     0.07137   -0.08710   -0.03882
 73 N     0.00483   -0.40616    0.29178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.188156    2.159228   23.054122    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195214    3.019227   23.760543    ( 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  17:46:37  -4.48   +inf  -528.589515    3      1      
iter:   2  17:50:32  -3.03  -2.72  -531.872211    3      1      
iter:   3  17:54:26  -3.29  -1.81  -528.536457    3      1      
iter:   4  17:58:22  -3.93  -2.92  -528.517363    3      1      
iter:   5  18:02:14  -4.63  -3.84  -528.516191    2      1      
iter:   6  18:06:06  -5.07  -3.88  -528.516431    2      1      
iter:   7  18:09:57  -5.42  -4.14  -528.515921    3      1      
iter:   8  18:13:48  -5.54  -4.15  -528.516204    3      1      
iter:   9  18:17:41  -6.03  -4.37  -528.515806    2      1      
iter:  10  18:21:21  -6.34  -4.12  -528.516096    2      1      
iter:  11  18:24:37  -6.62  -4.53  -528.516037    2      1      
iter:  12  18:27:55  -6.80  -4.69  -528.516319    2      1      
iter:  13  18:31:20  -7.31  -4.64  -528.516022    2      1      
iter:  14  18:35:05  -7.34  -4.72  -528.516121    2      1      
iter:  15  18:38:50  -7.26  -4.94  -528.516166    2      1      
iter:  16  18:42:32  -7.42  -5.03  -528.516113    2      1      

Converged after 16 iterations.

Dipole moment: (-54.113950, -37.650703, 0.280686) |e|*Ang

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

Kinetic:       +327.288820
Potential:     -493.193522
External:        +0.000000
XC:            -377.848259
Entropy (-ST):   -1.822178
Local:          +16.147937
--------------------------
Free energy:   -529.427202
Extrapolated:  -528.516113

Fermi level: -5.58521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62231    0.13149
  0   340     -5.57399    0.10488
  0   341     -5.56982    0.10258
  0   342     -5.56241    0.09849

  1   339     -5.69908    0.33664
  1   340     -5.61609    0.25626
  1   341     -5.59520    0.23331
  1   342     -5.55982    0.19416



Forces in eV/Ang:
  0 O    -0.00003   -0.01765    2.00318
  1 Ru    0.00015   -0.00736   -2.37248
  2 Ru   -0.00004   -0.00946    1.49265
  3 O    -1.15978    0.00123   -0.56731
  4 O     1.15975    0.00123   -0.56734
  5 O    -0.00009   -0.01647   -0.17474
  6 O     0.00004   -0.01663    0.36864
  7 Ru   -0.00002    0.00052   -0.13234
  8 Ru    0.00029   -0.02423    0.19495
  9 O    -0.78766    0.00316    0.06662
 10 O     0.78775    0.00307    0.06692
 11 O    -0.00038   -0.01279   -0.10149
 12 O     0.00046   -0.01106   -0.02041
 13 Ru   -0.00107   -0.07616    0.02565
 14 Ru    0.00151    0.00144    0.01907
 15 O    -0.00474   -0.00189   -0.00360
 16 O     0.00586   -0.00166   -0.00320
 17 O     0.00929   -0.09786    0.14743
 18 O    -0.00145   -0.00282   -0.00749
 19 Ru    0.00142   -0.01134    0.00403
 20 Ru   -0.03822    0.21754   -0.24941
 21 O    -0.11082    0.13685    0.10839
 22 O     0.11408    0.13887    0.10506
 23 O    -0.00006   -0.01212    0.01573
 24 O    -0.00005   -0.00256    1.98080
 25 Ru    0.00013    0.01971   -2.40043
 26 Ru   -0.00001    0.00166    1.51802
 27 O    -1.21586   -0.00301   -0.59350
 28 O     1.21585   -0.00302   -0.59353
 29 O    -0.00013    0.00152   -0.25536
 30 O     0.00001    0.00330    0.36337
 31 Ru   -0.00005    0.01372   -0.16379
 32 Ru    0.00040   -0.04972    0.22292
 33 O    -0.85002   -0.00219    0.01804
 34 O     0.85010   -0.00211    0.01830
 35 O    -0.00014   -0.01462   -0.14036
 36 O     0.00001   -0.00810   -0.02627
 37 Ru   -0.00082    0.11020    0.01373
 38 Ru    0.00132   -0.00164    0.00686
 39 O    -0.00335    0.00422   -0.00816
 40 O     0.00432    0.00378   -0.00816
 41 O     0.00058   -0.03381   -0.00265
 42 O    -0.00111   -0.00188   -0.01073
 43 Ru   -0.00056    0.01343   -0.05130
 44 Ru   -0.00221    0.13245    0.00703
 45 O     0.08718   -0.00065   -0.29940
 46 O    -0.09331    0.00838   -0.32900
 47 O     0.00035    0.00155   -0.00355
 48 O    -0.00002    0.02151    1.99866
 49 Ru    0.00002   -0.01286   -2.39444
 50 Ru   -0.00002    0.00751    1.49422
 51 O    -1.21504    0.00183   -0.59245
 52 O     1.21504    0.00183   -0.59246
 53 O    -0.00017    0.01558   -0.21340
 54 O    -0.00000    0.01237    0.37110
 55 Ru    0.00011   -0.01347   -0.17818
 56 Ru    0.00049    0.06865    0.20340
 57 O    -0.86968   -0.00448    0.04393
 58 O     0.86956   -0.00443    0.04417
 59 O    -0.00015    0.02444   -0.11706
 60 O     0.00019   -0.01858   -0.04557
 61 Ru    0.00025    0.02195    0.04456
 62 Ru    0.00127   -0.00032    0.00246
 63 O    -0.00249   -0.00296    0.00129
 64 O     0.00227   -0.00293    0.00103
 65 O     0.00108   -0.01657    0.02042
 66 O    -0.00135    0.00486   -0.00074
 67 Ru    0.00004   -0.00261    0.00675
 68 Ru   -0.00325    0.00414    0.02940
 69 O     0.00138   -0.01259   -0.00491
 70 O    -0.00141   -0.01236   -0.00484
 71 O    -0.00019   -0.00311   -0.01358
 72 N     0.06117   -0.23515   -0.16172
 73 N     0.00745   -0.25038    0.41765

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.189579    2.159390   23.051805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195781    3.020370   23.761970    ( 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  19:24:22  -4.27   +inf  -528.543119    3      1      
iter:   2  19:28:08  -3.17  -2.78  -530.951791    3      1      
iter:   3  19:32:06  -3.40  -1.92  -528.520828    3      1      
iter:   4  19:35:34  -4.23  -3.41  -528.519828    3      1      
iter:   5  19:38:57  -4.88  -3.60  -528.519671    3      1      
iter:   6  19:42:31  -5.14  -3.65  -528.517241    3      1      
iter:   7  19:46:05  -5.42  -3.97  -528.517564    3      1      
iter:   8  19:49:47  -5.38  -3.92  -528.516597    3      1      
iter:   9  19:53:37  -5.74  -4.17  -528.515774    2      1      
iter:  10  19:57:28  -6.46  -4.17  -528.516757    2      1      
iter:  11  20:01:16  -6.48  -4.17  -528.516404    2      1      
iter:  12  20:04:59  -6.55  -4.48  -528.516083    2      1      
iter:  13  20:08:37  -6.90  -4.40  -528.516335    2      1      
iter:  14  20:12:21  -7.14  -4.59  -528.516180    2      1      
iter:  15  20:16:00  -6.80  -4.67  -528.516066    2      1      
iter:  16  20:19:35  -7.19  -4.60  -528.516588    2      1      
iter:  17  20:23:10  -7.12  -4.42  -528.516199    2      1      
iter:  18  20:26:45  -7.59  -5.07  -528.516131    2      1      

Converged after 18 iterations.

Dipole moment: (-54.113902, -37.648071, 0.276822) |e|*Ang

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

Kinetic:       +326.818319
Potential:     -492.818583
External:        +0.000000
XC:            -377.751463
Entropy (-ST):   -1.822384
Local:          +16.146788
--------------------------
Free energy:   -529.427323
Extrapolated:  -528.516131

Fermi level: -5.58919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62639    0.13154
  0   340     -5.57794    0.10487
  0   341     -5.57376    0.10255
  0   342     -5.56647    0.09854

  1   339     -5.70320    0.33675
  1   340     -5.61970    0.25586
  1   341     -5.59923    0.23336
  1   342     -5.56364    0.19398



Forces in eV/Ang:
  0 O    -0.00003   -0.01731    2.00185
  1 Ru    0.00015   -0.00730   -2.37544
  2 Ru   -0.00004   -0.00905    1.49274
  3 O    -1.15978    0.00127   -0.56747
  4 O     1.15975    0.00128   -0.56750
  5 O    -0.00008   -0.01620   -0.17495
  6 O     0.00004   -0.01655    0.36767
  7 Ru   -0.00002    0.00056   -0.13356
  8 Ru    0.00027   -0.02411    0.19372
  9 O    -0.78757    0.00316    0.06613
 10 O     0.78766    0.00307    0.06642
 11 O    -0.00037   -0.01276   -0.10164
 12 O     0.00047   -0.01104   -0.02054
 13 Ru   -0.00096   -0.07637    0.02450
 14 Ru    0.00150    0.00154    0.01876
 15 O    -0.00456   -0.00184   -0.00316
 16 O     0.00565   -0.00162   -0.00276
 17 O     0.00849   -0.09862    0.14463
 18 O    -0.00147   -0.00274   -0.00762
 19 Ru    0.00142   -0.01106    0.00273
 20 Ru   -0.03534    0.22778   -0.23265
 21 O    -0.10999    0.13557    0.10376
 22 O     0.11322    0.13779    0.10083
 23 O     0.00003   -0.01256    0.01212
 24 O    -0.00004   -0.00265    1.97937
 25 Ru    0.00013    0.02005   -2.40393
 26 Ru   -0.00001    0.00157    1.51821
 27 O    -1.21582   -0.00287   -0.59361
 28 O     1.21580   -0.00288   -0.59363
 29 O    -0.00012    0.00143   -0.25560
 30 O     0.00001    0.00329    0.36223
 31 Ru   -0.00004    0.01391   -0.16514
 32 Ru    0.00038   -0.04967    0.22159
 33 O    -0.84994   -0.00214    0.01751
 34 O     0.85003   -0.00206    0.01776
 35 O    -0.00015   -0.01463   -0.14047
 36 O     0.00001   -0.00821   -0.02644
 37 Ru   -0.00074    0.11045    0.01309
 38 Ru    0.00134   -0.00168    0.00654
 39 O    -0.00319    0.00421   -0.00765
 40 O     0.00414    0.00378   -0.00765
 41 O     0.00060   -0.03375   -0.00111
 42 O    -0.00111   -0.00214   -0.01083
 43 Ru   -0.00034    0.01288   -0.05075
 44 Ru   -0.00232    0.12837    0.01077
 45 O     0.09108    0.00298   -0.30803
 46 O    -0.09657    0.01101   -0.33548
 47 O     0.00029    0.00205   -0.00761
 48 O    -0.00002    0.02125    1.99737
 49 Ru    0.00002   -0.01326   -2.39785
 50 Ru   -0.00002    0.00719    1.49432
 51 O    -1.21500    0.00165   -0.59256
 52 O     1.21500    0.00164   -0.59257
 53 O    -0.00017    0.01540   -0.21359
 54 O    -0.00000    0.01230    0.37021
 55 Ru    0.00010   -0.01367   -0.17954
 56 Ru    0.00048    0.06848    0.20221
 57 O    -0.86959   -0.00453    0.04341
 58 O     0.86948   -0.00447    0.04364
 59 O    -0.00016    0.02442   -0.11722
 60 O     0.00019   -0.01881   -0.04592
 61 Ru    0.00021    0.02200    0.04396
 62 Ru    0.00129   -0.00036    0.00203
 63 O    -0.00223   -0.00301    0.00164
 64 O     0.00200   -0.00298    0.00138
 65 O     0.00107   -0.01670    0.02126
 66 O    -0.00135    0.00511   -0.00078
 67 Ru    0.00009   -0.00255    0.00416
 68 Ru   -0.00321    0.00500    0.02744
 69 O     0.00143   -0.01237   -0.00861
 70 O    -0.00148   -0.01214   -0.00854
 71 O    -0.00023   -0.00301   -0.01714
 72 N     0.05680    0.04790    0.09554
 73 N     0.00281   -0.57043    0.15745

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.190132    2.161219   23.052498    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195983    3.018527   23.761022    ( 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  21:03:28  -4.03   +inf  -528.752412    3      1      
iter:   2  21:07:18  -2.48  -2.44  -540.597526    4      1      
iter:   3  21:11:08  -2.80  -1.57  -528.585132    4      1      
iter:   4  21:14:49  -3.45  -2.66  -528.522759    3      1      
iter:   5  21:18:28  -4.23  -3.16  -528.518163    3      1      
iter:   6  21:22:02  -4.53  -3.33  -528.517755    3      1      
iter:   7  21:25:37  -4.91  -3.71  -528.516668    3      1      
iter:   8  21:29:15  -4.99  -3.77  -528.516061    3      1      
iter:   9  21:32:47  -5.22  -3.93  -528.516280    2      1      
iter:  10  21:36:08  -5.86  -4.25  -528.516452    2      1      
iter:  11  21:39:29  -6.18  -4.19  -528.515575    2      1      
iter:  12  21:42:50  -6.30  -3.82  -528.516251    2      1      
iter:  13  21:46:10  -6.37  -4.38  -528.516522    2      1      
iter:  14  21:49:30  -6.81  -4.55  -528.516218    2      1      
iter:  15  21:52:52  -6.68  -4.41  -528.516489    2      1      
iter:  16  21:56:14  -6.87  -4.60  -528.516741    2      1      
iter:  17  21:59:36  -6.92  -4.29  -528.516358    2      1      
iter:  18  22:02:57  -7.22  -4.86  -528.516437    2      1      
iter:  19  22:06:06  -7.50  -4.96  -528.516474    2      1      

Converged after 19 iterations.

Dipole moment: (-54.113799, -37.650743, 0.280440) |e|*Ang

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

Kinetic:       +327.378014
Potential:     -493.256424
External:        +0.000000
XC:            -377.875377
Entropy (-ST):   -1.821940
Local:          +16.148283
--------------------------
Free energy:   -529.427444
Extrapolated:  -528.516474

Fermi level: -5.58547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62255    0.13148
  0   340     -5.57445    0.10500
  0   341     -5.57028    0.10269
  0   342     -5.56239    0.09834

  1   339     -5.69932    0.33662
  1   340     -5.61642    0.25634
  1   341     -5.59545    0.23330
  1   342     -5.56032    0.19443



Forces in eV/Ang:
  0 O    -0.00003   -0.01754    2.00318
  1 Ru    0.00014   -0.00718   -2.37310
  2 Ru   -0.00004   -0.00932    1.49158
  3 O    -1.15950    0.00129   -0.56765
  4 O     1.15947    0.00129   -0.56768
  5 O    -0.00008   -0.01638   -0.17506
  6 O     0.00004   -0.01660    0.36862
  7 Ru   -0.00002    0.00068   -0.13235
  8 Ru    0.00026   -0.02413    0.19490
  9 O    -0.78755    0.00319    0.06657
 10 O     0.78764    0.00310    0.06687
 11 O    -0.00037   -0.01278   -0.10150
 12 O     0.00048   -0.01099   -0.02014
 13 Ru   -0.00093   -0.07497    0.02596
 14 Ru    0.00150    0.00141    0.01981
 15 O    -0.00463   -0.00183   -0.00336
 16 O     0.00571   -0.00161   -0.00297
 17 O     0.00809   -0.10160    0.14594
 18 O    -0.00144   -0.00298   -0.00774
 19 Ru    0.00136   -0.01113    0.00925
 20 Ru   -0.03379    0.22548   -0.24776
 21 O    -0.11083    0.13643    0.11100
 22 O     0.11403    0.13871    0.10818
 23 O    -0.00009   -0.01187    0.01795
 24 O    -0.00004   -0.00271    1.98081
 25 Ru    0.00012    0.01966   -2.40121
 26 Ru   -0.00001    0.00149    1.51695
 27 O    -1.21558   -0.00301   -0.59383
 28 O     1.21557   -0.00302   -0.59386
 29 O    -0.00012    0.00142   -0.25569
 30 O     0.00001    0.00328    0.36334
 31 Ru   -0.00004    0.01363   -0.16386
 32 Ru    0.00037   -0.04987    0.22273
 33 O    -0.84994   -0.00221    0.01798
 34 O     0.85002   -0.00213    0.01823
 35 O    -0.00015   -0.01465   -0.14039
 36 O     0.00001   -0.00839   -0.02560
 37 Ru   -0.00071    0.11032    0.01426
 38 Ru    0.00135   -0.00178    0.00753
 39 O    -0.00344    0.00419   -0.00801
 40 O     0.00438    0.00376   -0.00801
 41 O     0.00060   -0.03375   -0.00282
 42 O    -0.00109   -0.00184   -0.01106
 43 Ru   -0.00043    0.01312   -0.04631
 44 Ru   -0.00228    0.13290    0.00733
 45 O     0.08901    0.00163   -0.30002
 46 O    -0.09430    0.00927   -0.32689
 47 O     0.00029    0.00077   -0.00130
 48 O    -0.00002    0.02156    1.99870
 49 Ru    0.00002   -0.01298   -2.39500
 50 Ru   -0.00002    0.00754    1.49310
 51 O    -1.21477    0.00178   -0.59278
 52 O     1.21477    0.00177   -0.59280
 53 O    -0.00016    0.01558   -0.21374
 54 O    -0.00000    0.01236    0.37116
 55 Ru    0.00009   -0.01353   -0.17822
 56 Ru    0.00047    0.06871    0.20340
 57 O    -0.86957   -0.00450    0.04388
 58 O     0.86947   -0.00444    0.04412
 59 O    -0.00016    0.02447   -0.11707
 60 O     0.00019   -0.01901   -0.04488
 61 Ru    0.00020    0.02180    0.04498
 62 Ru    0.00130   -0.00018    0.00317
 63 O    -0.00245   -0.00296    0.00148
 64 O     0.00223   -0.00293    0.00122
 65 O     0.00106   -0.01633    0.02016
 66 O    -0.00133    0.00499   -0.00101
 67 Ru    0.00011   -0.00258    0.01164
 68 Ru   -0.00318    0.00418    0.03103
 69 O     0.00101   -0.01261   -0.00287
 70 O    -0.00108   -0.01240   -0.00279
 71 O    -0.00023   -0.00276   -0.01169
 72 N     0.05332   -0.32354   -0.22199
 73 N     0.01461   -0.16598    0.48114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.191864    2.159455   23.047925    ( 0.0000,  0.0000,  0.0000)
  73 N      3.196912    3.022334   23.764233    ( 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  22:17:01  -3.37   +inf  -528.964656    4      1      
iter:   2  22:20:50  -2.12  -2.24  -553.011056    3      1      
iter:   3  22:24:39  -2.43  -1.45  -528.657505    4      1      
iter:   4  22:28:29  -3.26  -2.60  -528.552051    3      1      
iter:   5  22:32:18  -3.70  -2.94  -528.551838    3      1      
iter:   6  22:36:07  -4.09  -2.90  -528.524530    3      1      
iter:   7  22:39:48  -4.49  -3.39  -528.522117    3      1      
iter:   8  22:43:25  -4.38  -3.39  -528.514916    3      1      
iter:   9  22:47:02  -4.70  -3.82  -528.512985    2      1      
iter:  10  22:50:46  -5.43  -3.80  -528.516453    2      1      
iter:  11  22:54:31  -5.36  -3.60  -528.514645    2      1      
iter:  12  22:58:12  -5.63  -3.82  -528.513288    3      1      
iter:  13  23:01:51  -5.74  -3.81  -528.514086    2      1      
iter:  14  23:05:30  -5.91  -4.13  -528.513709    2      1      
iter:  15  23:09:10  -5.99  -4.29  -528.513100    2      1      
iter:  16  23:12:36  -6.33  -4.05  -528.515096    2      1      
iter:  17  23:15:56  -6.03  -3.84  -528.513387    2      1      
iter:  18  23:19:17  -6.18  -4.30  -528.512954    2      1      
iter:  19  23:22:37  -6.51  -4.01  -528.513402    2      1      
iter:  20  23:26:05  -6.83  -4.48  -528.513182    2      1      
iter:  21  23:29:42  -6.85  -4.32  -528.513229    2      1      
iter:  22  23:33:20  -6.70  -4.43  -528.514216    2      1      
iter:  23  23:36:49  -6.87  -4.14  -528.513386    2      1      
iter:  24  23:40:24  -7.75  -4.75  -528.513397    2      1      

Converged after 24 iterations.

Dipole moment: (-54.113922, -37.643624, 0.269867) |e|*Ang

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

Kinetic:       +325.997781
Potential:     -492.159804
External:        +0.000000
XC:            -377.586112
Entropy (-ST):   -1.822507
Local:          +16.145991
--------------------------
Free energy:   -529.424651
Extrapolated:  -528.513397

Fermi level: -5.59549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63293    0.13167
  0   340     -5.58432    0.10491
  0   341     -5.58005    0.10255
  0   342     -5.57261    0.09845

  1   339     -5.70952    0.33677
  1   340     -5.62589    0.25575
  1   341     -5.60559    0.23343
  1   342     -5.56994    0.19399



Forces in eV/Ang:
  0 O    -0.00003   -0.01764    2.00116
  1 Ru    0.00013   -0.00716   -2.37738
  2 Ru   -0.00004   -0.00941    1.49285
  3 O    -1.15989    0.00137   -0.56770
  4 O     1.15986    0.00138   -0.56773
  5 O    -0.00008   -0.01641   -0.17499
  6 O     0.00004   -0.01666    0.36790
  7 Ru   -0.00002    0.00064   -0.13392
  8 Ru    0.00024   -0.02427    0.19320
  9 O    -0.78755    0.00320    0.06594
 10 O     0.78764    0.00311    0.06623
 11 O    -0.00037   -0.01277   -0.10173
 12 O     0.00049   -0.01113   -0.02020
 13 Ru   -0.00080   -0.07583    0.02392
 14 Ru    0.00149    0.00156    0.01904
 15 O    -0.00444   -0.00163   -0.00320
 16 O     0.00549   -0.00144   -0.00283
 17 O     0.00718   -0.09917    0.13961
 18 O    -0.00146   -0.00271   -0.00781
 19 Ru    0.00135   -0.00975    0.00558
 20 Ru   -0.03047    0.23752   -0.20468
 21 O    -0.10886    0.13309    0.10094
 22 O     0.11207    0.13552    0.09853
 23 O    -0.00013   -0.01348    0.00534
 24 O    -0.00004   -0.00279    1.97877
 25 Ru    0.00012    0.01955   -2.40537
 26 Ru   -0.00001    0.00141    1.51822
 27 O    -1.21596   -0.00318   -0.59388
 28 O     1.21595   -0.00319   -0.59390
 29 O    -0.00012    0.00124   -0.25562
 30 O     0.00001    0.00322    0.36276
 31 Ru   -0.00004    0.01362   -0.16543
 32 Ru    0.00036   -0.04966    0.22120
 33 O    -0.84994   -0.00224    0.01740
 34 O     0.85003   -0.00217    0.01765
 35 O    -0.00016   -0.01467   -0.14047
 36 O     0.00001   -0.00844   -0.02615
 37 Ru   -0.00062    0.10991    0.01266
 38 Ru    0.00137   -0.00175    0.00670
 39 O    -0.00313    0.00398   -0.00772
 40 O     0.00404    0.00358   -0.00773
 41 O     0.00061   -0.03367   -0.00073
 42 O    -0.00110   -0.00223   -0.01117
 43 Ru   -0.00020    0.01187   -0.04777
 44 Ru   -0.00242    0.12426    0.01250
 45 O     0.09772    0.00938   -0.31955
 46 O    -0.10221    0.01596   -0.34393
 47 O     0.00013    0.00299   -0.01222
 48 O    -0.00002    0.02173    1.99667
 49 Ru    0.00002   -0.01288   -2.39926
 50 Ru   -0.00002    0.00771    1.49444
 51 O    -1.21517    0.00184   -0.59287
 52 O     1.21518    0.00183   -0.59289
 53 O    -0.00016    0.01580   -0.21359
 54 O    -0.00000    0.01247    0.37051
 55 Ru    0.00007   -0.01346   -0.17981
 56 Ru    0.00045    0.06863    0.20174
 57 O    -0.86958   -0.00448    0.04331
 58 O     0.86949   -0.00442    0.04355
 59 O    -0.00017    0.02447   -0.11731
 60 O     0.00018   -0.01878   -0.04584
 61 Ru    0.00015    0.02222    0.04351
 62 Ru    0.00132   -0.00029    0.00213
 63 O    -0.00217   -0.00299    0.00165
 64 O     0.00195   -0.00297    0.00138
 65 O     0.00104   -0.01694    0.02120
 66 O    -0.00132    0.00525   -0.00101
 67 Ru    0.00015   -0.00291    0.00628
 68 Ru   -0.00314    0.00641    0.02684
 69 O     0.00095   -0.01215   -0.00902
 70 O    -0.00103   -0.01192   -0.00895
 71 O    -0.00029   -0.00315   -0.02009
 72 N     0.04998    0.55128    0.53174
 73 N     0.00016   -1.06653   -0.27312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.194316    2.165297   23.048882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198190    3.017468   23.762510    ( 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  23:53:26  -3.30   +inf  -529.224387    3      1      
iter:   2  23:57:09  -1.98  -2.19  -560.263388    37     1      
iter:   3  00:00:44  -2.36  -1.40  -529.016888    4      1      
iter:   4  00:04:21  -2.94  -2.25  -528.570508    4      1      
iter:   5  00:07:57  -3.69  -2.72  -528.538967    3      1      
iter:   6  00:11:34  -3.86  -2.92  -528.525971    2      1      
iter:   7  00:15:18  -4.36  -3.39  -528.521803    3      1      
iter:   8  00:18:58  -4.37  -3.29  -528.517855    3      1      
iter:   9  00:22:37  -4.38  -3.34  -528.515942    3      1      
iter:  10  00:26:19  -4.92  -3.38  -528.517894    3      1      
iter:  11  00:30:11  -5.42  -3.67  -528.516247    2      1      
iter:  12  00:34:04  -5.44  -3.74  -528.516729    2      1      
iter:  13  00:37:53  -5.74  -4.09  -528.517532    2      1      
iter:  14  00:41:44  -6.13  -4.09  -528.516359    2      1      
iter:  15  00:45:34  -5.93  -3.90  -528.517018    2      1      
iter:  16  00:49:11  -6.18  -4.20  -528.517608    2      1      
iter:  17  00:52:49  -6.22  -4.16  -528.517124    2      1      
iter:  18  00:56:32  -6.33  -4.50  -528.516553    2      1      
iter:  19  01:00:12  -6.62  -4.23  -528.517012    2      1      
iter:  20  01:03:51  -6.91  -4.70  -528.516883    2      1      
iter:  21  01:07:23  -7.41  -4.77  -528.516821    2      1      

Converged after 21 iterations.

Dipole moment: (-54.113460, -37.650473, 0.279883) |e|*Ang

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

Kinetic:       +327.416490
Potential:     -493.269467
External:        +0.000000
XC:            -377.901281
Entropy (-ST):   -1.822114
Local:          +16.148493
--------------------------
Free energy:   -529.427878
Extrapolated:  -528.516821

Fermi level: -5.58668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62377    0.13148
  0   340     -5.57551    0.10492
  0   341     -5.57135    0.10261
  0   342     -5.56361    0.09835

  1   339     -5.70064    0.33672
  1   340     -5.61726    0.25594
  1   341     -5.59667    0.23331
  1   342     -5.56124    0.19411



Forces in eV/Ang:
  0 O    -0.00003   -0.01750    2.00083
  1 Ru    0.00012   -0.00731   -2.37634
  2 Ru   -0.00003   -0.00929    1.49082
  3 O    -1.15961    0.00127   -0.56853
  4 O     1.15959    0.00128   -0.56856
  5 O    -0.00007   -0.01637   -0.17491
  6 O     0.00003   -0.01660    0.36813
  7 Ru   -0.00002    0.00058   -0.13370
  8 Ru    0.00020   -0.02405    0.19354
  9 O    -0.78740    0.00315    0.06595
 10 O     0.78748    0.00307    0.06624
 11 O    -0.00036   -0.01280   -0.10136
 12 O     0.00050   -0.01096   -0.02081
 13 Ru   -0.00062   -0.07332    0.02345
 14 Ru    0.00148    0.00128    0.01826
 15 O    -0.00408   -0.00187   -0.00410
 16 O     0.00508   -0.00169   -0.00374
 17 O     0.00570   -0.10947    0.14107
 18 O    -0.00149   -0.00348   -0.00753
 19 Ru    0.00138   -0.01124    0.01161
 20 Ru   -0.02543    0.24287   -0.23762
 21 O    -0.11002    0.13575    0.11563
 22 O     0.11319    0.13871    0.11412
 23 O     0.00010   -0.01138    0.02037
 24 O    -0.00003   -0.00265    1.97839
 25 Ru    0.00010    0.01976   -2.40446
 26 Ru   -0.00001    0.00156    1.51623
 27 O    -1.21570   -0.00298   -0.59471
 28 O     1.21569   -0.00299   -0.59473
 29 O    -0.00011    0.00140   -0.25544
 30 O     0.00001    0.00328    0.36278
 31 Ru   -0.00004    0.01369   -0.16520
 32 Ru    0.00033   -0.04977    0.22112
 33 O    -0.84983   -0.00219    0.01737
 34 O     0.84991   -0.00213    0.01761
 35 O    -0.00017   -0.01460   -0.14026
 36 O     0.00001   -0.00900   -0.02536
 37 Ru   -0.00047    0.11128    0.01225
 38 Ru    0.00141   -0.00154    0.00610
 39 O    -0.00328    0.00424   -0.00897
 40 O     0.00414    0.00386   -0.00899
 41 O     0.00064   -0.03328   -0.00553
 42 O    -0.00110   -0.00119   -0.01095
 43 Ru    0.00011    0.01305   -0.04441
 44 Ru   -0.00252    0.13443    0.01191
 45 O     0.09433    0.00708   -0.30305
 46 O    -0.09755    0.01155   -0.32325
 47 O     0.00007   -0.00067    0.00051
 48 O    -0.00002    0.02148    1.99630
 49 Ru    0.00003   -0.01297   -2.39841
 50 Ru   -0.00002    0.00744    1.49239
 51 O    -1.21488    0.00176   -0.59363
 52 O     1.21488    0.00176   -0.59364
 53 O    -0.00015    0.01556   -0.21355
 54 O     0.00000    0.01235    0.37065
 55 Ru    0.00005   -0.01352   -0.17960
 56 Ru    0.00043    0.06856    0.20204
 57 O    -0.86942   -0.00448    0.04327
 58 O     0.86937   -0.00442    0.04351
 59 O    -0.00018    0.02446   -0.11690
 60 O     0.00018   -0.01984   -0.04474
 61 Ru    0.00008    0.02152    0.04300
 62 Ru    0.00136   -0.00034    0.00191
 63 O    -0.00204   -0.00294    0.00071
 64 O     0.00183   -0.00292    0.00044
 65 O     0.00102   -0.01611    0.01736
 66 O    -0.00131    0.00492   -0.00077
 67 Ru    0.00025   -0.00256    0.01299
 68 Ru   -0.00306    0.00361    0.03818
 69 O     0.00063   -0.01267    0.00087
 70 O    -0.00076   -0.01247    0.00097
 71 O    -0.00036   -0.00230   -0.01048
 72 N     0.02313   -0.44074   -0.25993
 73 N     0.02077   -0.08098    0.54904

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.194352    2.164478   23.048114    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198380    3.018537   23.763149    ( 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  01:24:44  -4.56   +inf  -528.527701    3      1      
iter:   2  01:28:26  -4.14  -3.11  -528.604409    3      1      
iter:   3  01:32:00  -4.19  -2.56  -528.577164    3      1      
iter:   4  01:35:16  -4.58  -2.77  -528.518110    3      1      
iter:   5  01:38:29  -5.44  -4.05  -528.519027    3      1      
iter:   6  01:41:58  -5.39  -3.77  -528.517841    3      1      
iter:   7  01:45:41  -5.50  -4.07  -528.518186    2      1      
iter:   8  01:49:23  -6.00  -3.99  -528.517622    2      1      
iter:   9  01:53:13  -6.24  -4.21  -528.517150    2      1      
iter:  10  01:57:01  -6.97  -4.50  -528.517323    2      1      
iter:  11  02:00:50  -7.11  -4.74  -528.517359    2      1      
iter:  12  02:04:36  -6.81  -4.61  -528.516910    2      1      
iter:  13  02:08:20  -7.22  -4.37  -528.517231    2      1      
iter:  14  02:12:08  -7.35  -4.93  -528.517206    2      1      
iter:  15  02:15:52  -7.67  -5.05  -528.517227    2      1      

Converged after 15 iterations.

Dipole moment: (-54.113459, -37.648974, 0.277732) |e|*Ang

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

Kinetic:       +327.200772
Potential:     -493.121832
External:        +0.000000
XC:            -377.831648
Entropy (-ST):   -1.822098
Local:          +16.146530
--------------------------
Free energy:   -529.428276
Extrapolated:  -528.517227

Fermi level: -5.58799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62527    0.13158
  0   340     -5.57680    0.10490
  0   341     -5.57262    0.10259
  0   342     -5.56485    0.09831

  1   339     -5.70182    0.33661
  1   340     -5.61878    0.25616
  1   341     -5.59800    0.23333
  1   342     -5.56257    0.19413



Forces in eV/Ang:
  0 O    -0.00003   -0.01750    2.00295
  1 Ru    0.00012   -0.00731   -2.37303
  2 Ru   -0.00003   -0.00930    1.49293
  3 O    -1.15965    0.00127   -0.56711
  4 O     1.15962    0.00127   -0.56714
  5 O    -0.00006   -0.01635   -0.17474
  6 O     0.00003   -0.01661    0.36824
  7 Ru   -0.00002    0.00058   -0.13285
  8 Ru    0.00021   -0.02409    0.19483
  9 O    -0.78754    0.00314    0.06659
 10 O     0.78762    0.00306    0.06687
 11 O    -0.00037   -0.01275   -0.10149
 12 O     0.00050   -0.01106   -0.02086
 13 Ru   -0.00062   -0.07337    0.02391
 14 Ru    0.00147    0.00163    0.01904
 15 O    -0.00445   -0.00177   -0.00305
 16 O     0.00544   -0.00159   -0.00269
 17 O     0.00570   -0.10779    0.14291
 18 O    -0.00144   -0.00272   -0.00793
 19 Ru    0.00140   -0.01143    0.00421
 20 Ru   -0.02518    0.24814   -0.23540
 21 O    -0.11019    0.13491    0.10587
 22 O     0.11330    0.13784    0.10430
 23 O     0.00015   -0.01234    0.01459
 24 O    -0.00003   -0.00263    1.98053
 25 Ru    0.00010    0.01976   -2.40111
 26 Ru   -0.00001    0.00156    1.51833
 27 O    -1.21572   -0.00297   -0.59329
 28 O     1.21571   -0.00298   -0.59331
 29 O    -0.00011    0.00137   -0.25530
 30 O     0.00001    0.00329    0.36293
 31 Ru   -0.00004    0.01375   -0.16434
 32 Ru    0.00033   -0.04973    0.22259
 33 O    -0.84998   -0.00217    0.01799
 34 O     0.85006   -0.00210    0.01824
 35 O    -0.00017   -0.01462   -0.14031
 36 O     0.00000   -0.00869   -0.02576
 37 Ru   -0.00047    0.11064    0.01351
 38 Ru    0.00141   -0.00188    0.00664
 39 O    -0.00355    0.00422   -0.00759
 40 O     0.00441    0.00384   -0.00761
 41 O     0.00063   -0.03360   -0.00115
 42 O    -0.00108   -0.00209   -0.01111
 43 Ru    0.00011    0.01278   -0.04965
 44 Ru   -0.00252    0.12981    0.00814
 45 O     0.09639    0.00822   -0.31409
 46 O    -0.09976    0.01275   -0.33422
 47 O     0.00018    0.00136   -0.00541
 48 O    -0.00002    0.02145    1.99844
 49 Ru    0.00003   -0.01297   -2.39512
 50 Ru   -0.00002    0.00745    1.49446
 51 O    -1.21489    0.00175   -0.59225
 52 O     1.21490    0.00175   -0.59226
 53 O    -0.00015    0.01557   -0.21340
 54 O     0.00000    0.01236    0.37076
 55 Ru    0.00005   -0.01356   -0.17877
 56 Ru    0.00043    0.06856    0.20345
 57 O    -0.86958   -0.00450    0.04386
 58 O     0.86952   -0.00444    0.04411
 59 O    -0.00018    0.02446   -0.11701
 60 O     0.00017   -0.01991   -0.04519
 61 Ru    0.00008    0.02162    0.04375
 62 Ru    0.00136   -0.00033    0.00218
 63 O    -0.00225   -0.00299    0.00183
 64 O     0.00204   -0.00297    0.00156
 65 O     0.00102   -0.01627    0.02022
 66 O    -0.00131    0.00512   -0.00105
 67 Ru    0.00027   -0.00226    0.00545
 68 Ru   -0.00305    0.00480    0.02699
 69 O     0.00095   -0.01226   -0.00737
 70 O    -0.00110   -0.01207   -0.00724
 71 O    -0.00032   -0.00288   -0.01592
 72 N     0.03112   -0.21497   -0.05306
 73 N     0.02239   -0.34855    0.33395

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.194756    2.164101   23.047391    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198821    3.019123   23.763507    ( 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  02:41:42  -5.09   +inf  -528.516976    3      1      
iter:   2  02:45:15  -4.23  -3.31  -528.765694    3      1      
iter:   3  02:48:46  -4.41  -2.42  -528.517396    3      1      
iter:   4  02:52:18  -5.11  -3.75  -528.517625    3      1      
iter:   5  02:55:59  -5.76  -4.22  -528.517904    2      1      
iter:   6  02:59:40  -5.80  -4.06  -528.517477    3      1      
iter:   7  03:03:23  -5.97  -4.25  -528.517653    2      1      
iter:   8  03:07:09  -6.34  -4.23  -528.516947    2      1      
iter:   9  03:10:58  -6.80  -4.48  -528.517330    2      1      
iter:  10  03:14:45  -7.29  -4.55  -528.517119    2      1      
iter:  11  03:18:32  -7.79  -4.91  -528.517308    2      1      

Converged after 11 iterations.

Dipole moment: (-54.113544, -37.648622, 0.276114) |e|*Ang

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

Kinetic:       +326.873232
Potential:     -492.845595
External:        +0.000000
XC:            -377.778727
Entropy (-ST):   -1.821797
Local:          +16.144681
--------------------------
Free energy:   -529.428206
Extrapolated:  -528.517308

Fermi level: -5.58926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62660    0.13162
  0   340     -5.57834    0.10505
  0   341     -5.57415    0.10273
  0   342     -5.56576    0.09811

  1   339     -5.70300    0.33653
  1   340     -5.62031    0.25645
  1   341     -5.59926    0.23332
  1   342     -5.56420    0.19452



Forces in eV/Ang:
  0 O    -0.00003   -0.01743    2.00360
  1 Ru    0.00012   -0.00716   -2.37287
  2 Ru   -0.00003   -0.00918    1.49126
  3 O    -1.15947    0.00133   -0.56740
  4 O     1.15945    0.00133   -0.56742
  5 O    -0.00006   -0.01630   -0.17557
  6 O     0.00003   -0.01659    0.36779
  7 Ru   -0.00002    0.00061   -0.13334
  8 Ru    0.00020   -0.02410    0.19471
  9 O    -0.78746    0.00313    0.06623
 10 O     0.78754    0.00305    0.06651
 11 O    -0.00037   -0.01279   -0.10190
 12 O     0.00051   -0.01098   -0.02044
 13 Ru   -0.00058   -0.07382    0.02405
 14 Ru    0.00148    0.00143    0.02008
 15 O    -0.00436   -0.00181   -0.00319
 16 O     0.00534   -0.00164   -0.00283
 17 O     0.00541   -0.10715    0.13794
 18 O    -0.00142   -0.00307   -0.00866
 19 Ru    0.00147   -0.01105    0.01302
 20 Ru   -0.02449    0.24864   -0.22219
 21 O    -0.10997    0.13379    0.10954
 22 O     0.11303    0.13686    0.10818
 23 O     0.00042   -0.01185    0.01735
 24 O    -0.00003   -0.00275    1.98119
 25 Ru    0.00010    0.01972   -2.40114
 26 Ru   -0.00001    0.00141    1.51665
 27 O    -1.21552   -0.00298   -0.59355
 28 O     1.21552   -0.00299   -0.59357
 29 O    -0.00011    0.00131   -0.25615
 30 O     0.00001    0.00326    0.36252
 31 Ru   -0.00004    0.01373   -0.16494
 32 Ru    0.00033   -0.04973    0.22250
 33 O    -0.84988   -0.00217    0.01760
 34 O     0.84996   -0.00211    0.01784
 35 O    -0.00017   -0.01457   -0.14073
 36 O    -0.00001   -0.00865   -0.02549
 37 Ru   -0.00044    0.11055    0.01337
 38 Ru    0.00141   -0.00165    0.00766
 39 O    -0.00342    0.00419   -0.00781
 40 O     0.00428    0.00382   -0.00784
 41 O     0.00063   -0.03350   -0.00164
 42 O    -0.00108   -0.00136   -0.01199
 43 Ru    0.00028    0.01245   -0.03993
 44 Ru   -0.00259    0.12881    0.01314
 45 O     0.09615    0.00976   -0.31111
 46 O    -0.09937    0.01394   -0.33000
 47 O     0.00025    0.00088   -0.00231
 48 O    -0.00002    0.02151    1.99912
 49 Ru    0.00003   -0.01308   -2.39491
 50 Ru   -0.00002    0.00747    1.49281
 51 O    -1.21472    0.00171   -0.59251
 52 O     1.21472    0.00171   -0.59252
 53 O    -0.00014    0.01558   -0.21424
 54 O     0.00000    0.01236    0.37044
 55 Ru    0.00004   -0.01357   -0.17924
 56 Ru    0.00042    0.06857    0.20342
 57 O    -0.86947   -0.00448    0.04352
 58 O     0.86942   -0.00442    0.04376
 59 O    -0.00018    0.02444   -0.11742
 60 O     0.00016   -0.02000   -0.04504
 61 Ru    0.00008    0.02185    0.04410
 62 Ru    0.00136   -0.00035    0.00337
 63 O    -0.00228   -0.00293    0.00177
 64 O     0.00207   -0.00291    0.00151
 65 O     0.00102   -0.01629    0.02062
 66 O    -0.00131    0.00479   -0.00188
 67 Ru    0.00031   -0.00231    0.01439
 68 Ru   -0.00305    0.00509    0.03036
 69 O     0.00054   -0.01236   -0.00394
 70 O    -0.00069   -0.01219   -0.00379
 71 O    -0.00030   -0.00295   -0.01292
 72 N     0.03537   -0.10811    0.03052
 73 N     0.02642   -0.44925    0.24484

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.195493    2.164615   23.046961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.199492    3.018840   23.763450    ( 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  03:56:41  -4.49   +inf  -528.623107    2      1      
iter:   2  04:00:18  -2.65  -2.51  -536.156415    3      1      
iter:   3  04:03:49  -2.92  -1.67  -528.553831    4      1      
iter:   4  04:07:04  -3.67  -2.88  -528.530093    3      1      
iter:   5  04:10:15  -4.32  -3.24  -528.524480    3      1      
iter:   6  04:13:55  -4.67  -3.41  -528.519206    2      1      
iter:   7  04:17:38  -5.09  -4.02  -528.518157    2      1      
iter:   8  04:21:27  -5.59  -4.26  -528.518370    2      1      
iter:   9  04:25:14  -5.89  -4.17  -528.517499    2      1      
iter:  10  04:29:03  -6.42  -4.48  -528.517600    2      1      
iter:  11  04:32:52  -6.70  -4.57  -528.517577    2      1      
iter:  12  04:36:42  -6.85  -4.50  -528.517136    2      1      
iter:  13  04:40:28  -7.12  -4.47  -528.517315    2      1      
iter:  14  04:44:05  -7.43  -4.91  -528.517342    2      1      

Converged after 14 iterations.

Dipole moment: (-54.113332, -37.647870, 0.275695) |e|*Ang

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

Kinetic:       +327.129294
Potential:     -493.075573
External:        +0.000000
XC:            -377.807196
Entropy (-ST):   -1.821884
Local:          +16.147075
--------------------------
Free energy:   -529.428284
Extrapolated:  -528.517342

Fermi level: -5.58936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62670    0.13161
  0   340     -5.57832    0.10498
  0   341     -5.57416    0.10268
  0   342     -5.56592    0.09815

  1   339     -5.70318    0.33659
  1   340     -5.62031    0.25633
  1   341     -5.59939    0.23336
  1   342     -5.56414    0.19435



Forces in eV/Ang:
  0 O    -0.00003   -0.01744    2.00417
  1 Ru    0.00012   -0.00743   -2.37227
  2 Ru   -0.00003   -0.00918    1.49282
  3 O    -1.16101    0.00122   -0.56643
  4 O     1.16099    0.00122   -0.56645
  5 O    -0.00006   -0.01629   -0.17566
  6 O     0.00003   -0.01658    0.36811
  7 Ru   -0.00002    0.00044   -0.13327
  8 Ru    0.00019   -0.02405    0.19501
  9 O    -0.78798    0.00311    0.06662
 10 O     0.78807    0.00303    0.06690
 11 O    -0.00036   -0.01274   -0.10193
 12 O     0.00051   -0.01104   -0.02036
 13 Ru   -0.00053   -0.07329    0.02375
 14 Ru    0.00147    0.00159    0.01931
 15 O    -0.00445   -0.00174   -0.00299
 16 O     0.00542   -0.00157   -0.00264
 17 O     0.00511   -0.10807    0.14271
 18 O    -0.00142   -0.00282   -0.00793
 19 Ru    0.00155   -0.01137    0.00685
 20 Ru   -0.02358    0.24741   -0.23400
 21 O    -0.11051    0.13374    0.10657
 22 O     0.11355    0.13700    0.10553
 23 O     0.00063   -0.01287    0.01138
 24 O    -0.00003   -0.00253    1.98171
 25 Ru    0.00010    0.01996   -2.40045
 26 Ru   -0.00001    0.00166    1.51822
 27 O    -1.21705   -0.00291   -0.59259
 28 O     1.21704   -0.00291   -0.59261
 29 O    -0.00010    0.00148   -0.25628
 30 O     0.00001    0.00328    0.36275
 31 Ru   -0.00004    0.01394   -0.16487
 32 Ru    0.00032   -0.04962    0.22265
 33 O    -0.85042   -0.00214    0.01806
 34 O     0.85050   -0.00208    0.01830
 35 O    -0.00017   -0.01456   -0.14077
 36 O    -0.00001   -0.00870   -0.02539
 37 Ru   -0.00039    0.11066    0.01307
 38 Ru    0.00142   -0.00166    0.00696
 39 O    -0.00357    0.00421   -0.00755
 40 O     0.00441    0.00384   -0.00758
 41 O     0.00064   -0.03343   -0.00119
 42 O    -0.00109   -0.00159   -0.01116
 43 Ru    0.00051    0.01314   -0.04921
 44 Ru   -0.00265    0.13083    0.00318
 45 O     0.09853    0.01077   -0.31884
 46 O    -0.10134    0.01425   -0.33626
 47 O     0.00027    0.00215   -0.00687
 48 O    -0.00001    0.02130    1.99963
 49 Ru    0.00003   -0.01305   -2.39459
 50 Ru   -0.00002    0.00722    1.49437
 51 O    -1.21622    0.00175   -0.59154
 52 O     1.21622    0.00175   -0.59155
 53 O    -0.00014    0.01541   -0.21436
 54 O     0.00000    0.01233    0.37060
 55 Ru    0.00004   -0.01360   -0.17924
 56 Ru    0.00042    0.06840    0.20357
 57 O    -0.87000   -0.00448    0.04391
 58 O     0.86995   -0.00443    0.04415
 59 O    -0.00018    0.02441   -0.11751
 60 O     0.00016   -0.01998   -0.04473
 61 Ru    0.00006    0.02172    0.04320
 62 Ru    0.00137   -0.00052    0.00257
 63 O    -0.00233   -0.00300    0.00206
 64 O     0.00212   -0.00298    0.00179
 65 O     0.00101   -0.01660    0.02025
 66 O    -0.00131    0.00475   -0.00114
 67 Ru    0.00035   -0.00250    0.00964
 68 Ru   -0.00302    0.00495    0.02591
 69 O     0.00071   -0.01218   -0.00548
 70 O    -0.00088   -0.01201   -0.00533
 71 O    -0.00031   -0.00328   -0.01656
 72 N     0.02517   -0.09156    0.04808
 73 N     0.02136   -0.44997    0.24041

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.197031    2.166527   23.046850    ( 0.0000,  0.0000,  0.0000)
  73 N      3.201042    3.017352   23.762776    ( 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  04:58:01  -4.31   +inf  -528.522446    3      1      
iter:   2  05:01:43  -3.83  -3.08  -529.038106    3      1      
iter:   3  05:05:25  -3.99  -2.25  -528.520796    3      1      
iter:   4  05:09:05  -4.52  -3.23  -528.518341    3      1      
iter:   5  05:12:46  -5.19  -4.00  -528.517442    3      1      
iter:   6  05:16:26  -5.26  -3.99  -528.516200    3      1      
iter:   7  05:20:00  -5.29  -3.67  -528.516431    3      1      
iter:   8  05:23:29  -5.70  -3.82  -528.517080    2      1      
iter:   9  05:26:41  -6.23  -4.45  -528.516426    2      1      
iter:  10  05:29:53  -6.63  -3.94  -528.516929    2      1      
iter:  11  05:33:08  -6.75  -4.40  -528.517328    2      1      
iter:  12  05:36:52  -7.27  -4.48  -528.517007    2      1      
iter:  13  05:40:40  -7.03  -4.63  -528.517338    2      1      
iter:  14  05:44:29  -6.73  -4.44  -528.517208    2      1      
iter:  15  05:48:17  -7.00  -4.72  -528.517007    2      1      
iter:  16  05:51:55  -7.59  -5.10  -528.517001    2      1      

Converged after 16 iterations.

Dipole moment: (-54.113215, -37.649581, 0.278636) |e|*Ang

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

Kinetic:       +327.505812
Potential:     -493.361344
External:        +0.000000
XC:            -377.898869
Entropy (-ST):   -1.822157
Local:          +16.148479
--------------------------
Free energy:   -529.428079
Extrapolated:  -528.517001

Fermi level: -5.58734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62457    0.13156
  0   340     -5.57607    0.10485
  0   341     -5.57190    0.10255
  0   342     -5.56421    0.09832

  1   339     -5.70124    0.33666
  1   340     -5.61798    0.25600
  1   341     -5.59736    0.23334
  1   342     -5.56183    0.19402



Forces in eV/Ang:
  0 O    -0.00003   -0.01747    2.00203
  1 Ru    0.00011   -0.00738   -2.37429
  2 Ru   -0.00003   -0.00929    1.49254
  3 O    -1.15978    0.00125   -0.56737
  4 O     1.15976    0.00125   -0.56739
  5 O    -0.00006   -0.01635   -0.17474
  6 O     0.00003   -0.01659    0.36836
  7 Ru   -0.00002    0.00048   -0.13306
  8 Ru    0.00018   -0.02406    0.19450
  9 O    -0.78762    0.00309    0.06657
 10 O     0.78770    0.00301    0.06685
 11 O    -0.00036   -0.01277   -0.10152
 12 O     0.00051   -0.01105   -0.02112
 13 Ru   -0.00044   -0.07229    0.02341
 14 Ru    0.00147    0.00143    0.01861
 15 O    -0.00428   -0.00181   -0.00366
 16 O     0.00522   -0.00165   -0.00331
 17 O     0.00439   -0.11192    0.14241
 18 O    -0.00147   -0.00315   -0.00731
 19 Ru    0.00149   -0.01179    0.00491
 20 Ru   -0.02090    0.25142   -0.24171
 21 O    -0.10997    0.13485    0.10923
 22 O     0.11304    0.13819    0.10851
 23 O     0.00041   -0.01240    0.01541
 24 O    -0.00003   -0.00260    1.97961
 25 Ru    0.00009    0.01983   -2.40240
 26 Ru   -0.00001    0.00160    1.51799
 27 O    -1.21584   -0.00295   -0.59354
 28 O     1.21584   -0.00296   -0.59356
 29 O    -0.00010    0.00143   -0.25530
 30 O     0.00001    0.00330    0.36302
 31 Ru   -0.00004    0.01381   -0.16460
 32 Ru    0.00030   -0.04966    0.22207
 33 O    -0.85008   -0.00213    0.01797
 34 O     0.85015   -0.00208    0.01820
 35 O    -0.00018   -0.01456   -0.14041
 36 O    -0.00001   -0.00897   -0.02559
 37 Ru   -0.00030    0.11094    0.01295
 38 Ru    0.00144   -0.00155    0.00638
 39 O    -0.00353    0.00423   -0.00842
 40 O     0.00435    0.00387   -0.00845
 41 O     0.00064   -0.03327   -0.00309
 42 O    -0.00110   -0.00135   -0.01057
 43 Ru    0.00053    0.01314   -0.05187
 44 Ru   -0.00266    0.13297    0.00615
 45 O     0.09883    0.01012   -0.31641
 46 O    -0.10075    0.01260   -0.33149
 47 O     0.00010    0.00106   -0.00380
 48 O    -0.00001    0.02140    1.99750
 49 Ru    0.00003   -0.01298   -2.39640
 50 Ru   -0.00002    0.00740    1.49413
 51 O    -1.21502    0.00176   -0.59248
 52 O     1.21502    0.00175   -0.59249
 53 O    -0.00014    0.01550   -0.21339
 54 O     0.00000    0.01233    0.37089
 55 Ru    0.00002   -0.01352   -0.17900
 56 Ru    0.00040    0.06848    0.20309
 57 O    -0.86967   -0.00449    0.04383
 58 O     0.86964   -0.00443    0.04408
 59 O    -0.00019    0.02443   -0.11708
 60 O     0.00016   -0.02028   -0.04489
 61 Ru    0.00002    0.02156    0.04309
 62 Ru    0.00139   -0.00050    0.00211
 63 O    -0.00224   -0.00295    0.00124
 64 O     0.00203   -0.00293    0.00097
 65 O     0.00100   -0.01621    0.01862
 66 O    -0.00131    0.00481   -0.00045
 67 Ru    0.00036   -0.00218    0.00657
 68 Ru   -0.00298    0.00432    0.03090
 69 O     0.00126   -0.01218   -0.00428
 70 O    -0.00144   -0.01199   -0.00413
 71 O    -0.00039   -0.00287   -0.01423
 72 N     0.01065   -0.39111   -0.18315
 73 N     0.01864   -0.15862    0.49406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.198028    2.166558   23.045783    ( 0.0000,  0.0000,  0.0000)
  73 N      3.202201    3.017913   23.763270    ( 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  06:00:36  -4.82   +inf  -528.529319    3      1      
iter:   2  06:04:23  -3.97  -3.16  -528.886230    3      1      
iter:   3  06:08:03  -4.16  -2.27  -528.517318    3      1      
iter:   4  06:11:41  -4.87  -3.93  -528.518130    3      1      
iter:   5  06:15:19  -5.40  -4.05  -528.518111    2      1      
iter:   6  06:19:07  -5.70  -4.05  -528.517845    3      1      
iter:   7  06:22:55  -5.89  -4.22  -528.517963    2      1      
iter:   8  06:26:42  -6.39  -4.16  -528.517296    2      1      
iter:   9  06:30:28  -6.90  -4.58  -528.517248    2      1      
iter:  10  06:34:15  -7.29  -4.66  -528.517579    2      1      
iter:  11  06:37:58  -7.38  -4.49  -528.517249    2      1      
iter:  12  06:41:41  -7.40  -4.88  -528.517211    2      1      
iter:  13  06:45:13  -7.46  -4.73  -528.517233    2      1      

Converged after 13 iterations.

Dipole moment: (-54.113180, -37.649059, 0.278072) |e|*Ang

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

Kinetic:       +327.293216
Potential:     -493.191562
External:        +0.000000
XC:            -377.853702
Entropy (-ST):   -1.822176
Local:          +16.145903
--------------------------
Free energy:   -529.428321
Extrapolated:  -528.517233

Fermi level: -5.58785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62517    0.13160
  0   340     -5.57659    0.10486
  0   341     -5.57239    0.10254
  0   342     -5.56468    0.09829

  1   339     -5.70169    0.33661
  1   340     -5.61852    0.25603
  1   341     -5.59787    0.23334
  1   342     -5.56231    0.19399



Forces in eV/Ang:
  0 O    -0.00003   -0.01757    2.00266
  1 Ru    0.00010   -0.00732   -2.37351
  2 Ru   -0.00003   -0.00939    1.49336
  3 O    -1.15984    0.00127   -0.56700
  4 O     1.15983    0.00128   -0.56703
  5 O    -0.00005   -0.01641   -0.17449
  6 O     0.00003   -0.01664    0.36827
  7 Ru   -0.00002    0.00059   -0.13258
  8 Ru    0.00017   -0.02411    0.19487
  9 O    -0.78756    0.00314    0.06647
 10 O     0.78764    0.00307    0.06674
 11 O    -0.00036   -0.01278   -0.10113
 12 O     0.00052   -0.01111   -0.02083
 13 Ru   -0.00036   -0.07214    0.02356
 14 Ru    0.00145    0.00159    0.01887
 15 O    -0.00433   -0.00173   -0.00347
 16 O     0.00526   -0.00157   -0.00313
 17 O     0.00390   -0.11170    0.14072
 18 O    -0.00144   -0.00282   -0.00754
 19 Ru    0.00154   -0.01156    0.00275
 20 Ru   -0.01923    0.25603   -0.23474
 21 O    -0.10977    0.13435    0.10587
 22 O     0.11277    0.13793    0.10551
 23 O     0.00076   -0.01230    0.01481
 24 O    -0.00003   -0.00265    1.98022
 25 Ru    0.00009    0.01965   -2.40149
 26 Ru   -0.00001    0.00155    1.51878
 27 O    -1.21592   -0.00303   -0.59319
 28 O     1.21592   -0.00303   -0.59321
 29 O    -0.00009    0.00134   -0.25503
 30 O     0.00001    0.00328    0.36301
 31 Ru   -0.00003    0.01364   -0.16404
 32 Ru    0.00029   -0.04973    0.22255
 33 O    -0.85003   -0.00220    0.01789
 34 O     0.85011   -0.00214    0.01812
 35 O    -0.00018   -0.01465   -0.13993
 36 O    -0.00002   -0.00896   -0.02531
 37 Ru   -0.00022    0.11074    0.01358
 38 Ru    0.00145   -0.00192    0.00642
 39 O    -0.00362    0.00417   -0.00808
 40 O     0.00442    0.00382   -0.00812
 41 O     0.00064   -0.03354   -0.00156
 42 O    -0.00109   -0.00211   -0.01070
 43 Ru    0.00072    0.01266   -0.05212
 44 Ru   -0.00270    0.13097    0.00672
 45 O     0.10048    0.01170   -0.32092
 46 O    -0.10198    0.01340   -0.33371
 47 O     0.00021    0.00075   -0.00529
 48 O    -0.00001    0.02155    1.99813
 49 Ru    0.00003   -0.01285   -2.39548
 50 Ru   -0.00002    0.00755    1.49493
 51 O    -1.21511    0.00181   -0.59213
 52 O     1.21511    0.00180   -0.59215
 53 O    -0.00013    0.01566   -0.21315
 54 O     0.00000    0.01239    0.37079
 55 Ru    0.00001   -0.01347   -0.17851
 56 Ru    0.00039    0.06861    0.20352
 57 O    -0.86961   -0.00448    0.04373
 58 O     0.86959   -0.00442    0.04398
 59 O    -0.00019    0.02452   -0.11661
 60 O     0.00015   -0.02032   -0.04480
 61 Ru    0.00000    0.02151    0.04370
 62 Ru    0.00140   -0.00029    0.00200
 63 O    -0.00220   -0.00297    0.00140
 64 O     0.00199   -0.00295    0.00114
 65 O     0.00100   -0.01616    0.01960
 66 O    -0.00131    0.00523   -0.00051
 67 Ru    0.00040   -0.00206    0.00304
 68 Ru   -0.00292    0.00492    0.02746
 69 O     0.00090   -0.01225   -0.00721
 70 O    -0.00111   -0.01209   -0.00703
 71 O    -0.00037   -0.00252   -0.01603
 72 N     0.01460   -0.28845   -0.07882
 73 N     0.02025   -0.29331    0.38722

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.200265    2.166942   23.044164    ( 0.0000,  0.0000,  0.0000)
  73 N      3.204756    3.018315   23.763553    ( 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  06:53:39  -4.48   +inf  -528.538012    2      1      
iter:   2  06:57:13  -3.69  -3.04  -529.236264    3      1      
iter:   3  07:00:46  -3.83  -2.13  -528.521602    3      1      
iter:   4  07:04:21  -4.51  -3.33  -528.518210    3      1      
iter:   5  07:07:54  -5.11  -4.13  -528.518128    2      1      
iter:   6  07:11:27  -5.62  -4.09  -528.517953    2      1      
iter:   7  07:15:00  -5.95  -4.16  -528.517571    3      1      
iter:   8  07:18:32  -6.17  -4.48  -528.517301    2      1      
iter:   9  07:21:57  -6.98  -4.77  -528.517452    2      1      
iter:  10  07:25:30  -7.04  -4.65  -528.516985    2      1      
iter:  11  07:29:04  -7.41  -4.40  -528.517235    2      1      

Converged after 11 iterations.

Dipole moment: (-54.113158, -37.648054, 0.276138) |e|*Ang

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

Kinetic:       +327.077889
Potential:     -493.013877
External:        +0.000000
XC:            -377.814874
Entropy (-ST):   -1.822034
Local:          +16.144644
--------------------------
Free energy:   -529.428251
Extrapolated:  -528.517235

Fermi level: -5.58976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62711    0.13162
  0   340     -5.57858    0.10491
  0   341     -5.57435    0.10257
  0   342     -5.56642    0.09820

  1   339     -5.70359    0.33661
  1   340     -5.62046    0.25607
  1   341     -5.59975    0.23332
  1   342     -5.56427    0.19405



Forces in eV/Ang:
  0 O    -0.00003   -0.01754    2.00242
  1 Ru    0.00009   -0.00707   -2.37405
  2 Ru   -0.00003   -0.00938    1.49230
  3 O    -1.16007    0.00137   -0.56740
  4 O     1.16006    0.00137   -0.56743
  5 O    -0.00005   -0.01639   -0.17474
  6 O     0.00002   -0.01664    0.36786
  7 Ru   -0.00002    0.00067   -0.13289
  8 Ru    0.00015   -0.02413    0.19477
  9 O    -0.78753    0.00314    0.06669
 10 O     0.78761    0.00306    0.06696
 11 O    -0.00036   -0.01275   -0.10091
 12 O     0.00053   -0.01106   -0.02037
 13 Ru   -0.00016   -0.07209    0.02477
 14 Ru    0.00144    0.00156    0.02020
 15 O    -0.00420   -0.00176   -0.00279
 16 O     0.00509   -0.00162   -0.00246
 17 O     0.00266   -0.11274    0.13757
 18 O    -0.00141   -0.00291   -0.00704
 19 Ru    0.00176   -0.01150    0.00660
 20 Ru   -0.01562    0.26127   -0.22534
 21 O    -0.10943    0.13318    0.10682
 22 O     0.11225    0.13733    0.10742
 23 O     0.00174   -0.01231    0.01426
 24 O    -0.00003   -0.00287    1.98009
 25 Ru    0.00008    0.01941   -2.40202
 26 Ru   -0.00001    0.00129    1.51769
 27 O    -1.21614   -0.00310   -0.59360
 28 O     1.21613   -0.00311   -0.59361
 29 O    -0.00009    0.00118   -0.25526
 30 O     0.00001    0.00324    0.36280
 31 Ru   -0.00004    0.01355   -0.16435
 32 Ru    0.00027   -0.04974    0.22255
 33 O    -0.85000   -0.00219    0.01806
 34 O     0.85007   -0.00213    0.01829
 35 O    -0.00020   -0.01459   -0.13969
 36 O    -0.00006   -0.00903   -0.02480
 37 Ru   -0.00002    0.11078    0.01504
 38 Ru    0.00146   -0.00171    0.00789
 39 O    -0.00350    0.00420   -0.00745
 40 O     0.00426    0.00387   -0.00749
 41 O     0.00066   -0.03344   -0.00073
 42 O    -0.00111   -0.00164   -0.01026
 43 Ru    0.00136    0.01262   -0.04804
 44 Ru   -0.00289    0.12969    0.00974
 45 O     0.10283    0.01465   -0.32561
 46 O    -0.10322    0.01440   -0.33242
 47 O     0.00044    0.00096   -0.00561
 48 O    -0.00001    0.02175    1.99796
 49 Ru    0.00004   -0.01286   -2.39567
 50 Ru   -0.00002    0.00780    1.49384
 51 O    -1.21534    0.00178   -0.59255
 52 O     1.21534    0.00178   -0.59256
 53 O    -0.00012    0.01579   -0.21336
 54 O     0.00001    0.01242    0.37058
 55 Ru   -0.00000   -0.01345   -0.17870
 56 Ru    0.00037    0.06863    0.20353
 57 O    -0.86955   -0.00448    0.04395
 58 O     0.86955   -0.00443    0.04420
 59 O    -0.00020    0.02443   -0.11639
 60 O     0.00011   -0.02064   -0.04436
 61 Ru   -0.00003    0.02159    0.04533
 62 Ru    0.00142   -0.00046    0.00353
 63 O    -0.00212   -0.00296    0.00211
 64 O     0.00191   -0.00294    0.00184
 65 O     0.00098   -0.01624    0.02051
 66 O    -0.00133    0.00493   -0.00003
 67 Ru    0.00052   -0.00213    0.00709
 68 Ru   -0.00283    0.00518    0.02942
 69 O     0.00087   -0.01218   -0.00563
 70 O    -0.00113   -0.01206   -0.00539
 71 O    -0.00035   -0.00279   -0.01581
 72 N     0.03128   -0.17662    0.01460
 73 N     0.02352   -0.40005    0.29437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.215516    2.169267   23.033185    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222254    3.021150   23.765366    ( 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  07:55:17  -2.84   +inf  -528.576925    4      1      
iter:   2  07:58:51  -2.91  -2.65  -531.997500    3      1      
iter:   3  08:02:24  -3.12  -1.85  -528.539185    3      1      
iter:   4  08:05:56  -3.83  -2.86  -528.529955    3      1      
iter:   5  08:09:30  -4.47  -3.10  -528.522648    3      1      
iter:   6  08:13:03  -4.61  -3.30  -528.514878    3      1      
iter:   7  08:16:36  -4.63  -3.62  -528.513977    3      1      
iter:   8  08:20:09  -4.60  -3.61  -528.511420    3      1      
iter:   9  08:23:42  -4.99  -3.84  -528.509512    2      1      
iter:  10  08:27:16  -5.49  -3.65  -528.511695    2      1      
iter:  11  08:30:48  -5.52  -3.92  -528.510837    2      1      
iter:  12  08:34:20  -5.90  -4.22  -528.510832    2      1      
iter:  13  08:37:53  -6.06  -4.14  -528.511136    2      1      
iter:  14  08:41:26  -6.10  -4.06  -528.511343    2      1      
iter:  15  08:45:00  -6.23  -4.15  -528.510194    2      1      
iter:  16  08:48:27  -6.50  -3.98  -528.510961    2      1      
iter:  17  08:51:59  -6.77  -4.54  -528.510897    2      1      
iter:  18  08:55:33  -6.88  -4.64  -528.510782    2      1      
iter:  19  08:59:08  -7.02  -4.64  -528.510887    2      1      
iter:  20  09:02:42  -7.34  -4.54  -528.510921    2      1      
iter:  21  09:06:16  -7.57  -4.66  -528.510536    2      1      

Converged after 21 iterations.

Dipole moment: (-54.111993, -37.638726, 0.262356) |e|*Ang

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

Kinetic:       +325.951566
Potential:     -492.122299
External:        +0.000000
XC:            -377.574257
Entropy (-ST):   -1.822349
Local:          +16.145628
--------------------------
Free energy:   -529.421711
Extrapolated:  -528.510536

Fermi level: -5.60226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.64015    0.13191
  0   340     -5.59090    0.10480
  0   341     -5.58656    0.10241
  0   342     -5.57868    0.09807

  1   339     -5.71612    0.33663
  1   340     -5.63258    0.25566
  1   341     -5.61240    0.23348
  1   342     -5.57639    0.19364



Forces in eV/Ang:
  0 O    -0.00004   -0.01744    2.00330
  1 Ru    0.00003   -0.00716   -2.37700
  2 Ru   -0.00002   -0.00926    1.49231
  3 O    -1.15950    0.00138   -0.56769
  4 O     1.15951    0.00138   -0.56770
  5 O    -0.00000   -0.01626   -0.17483
  6 O     0.00002   -0.01662    0.36671
  7 Ru   -0.00002    0.00071   -0.13387
  8 Ru   -0.00001   -0.02405    0.19424
  9 O    -0.78728    0.00316    0.06593
 10 O     0.78735    0.00310    0.06616
 11 O    -0.00031   -0.01273   -0.10125
 12 O     0.00055   -0.01116   -0.02087
 13 Ru    0.00078   -0.06890    0.02077
 14 Ru    0.00139    0.00186    0.01817
 15 O    -0.00408   -0.00139   -0.00363
 16 O     0.00467   -0.00137   -0.00334
 17 O    -0.00400   -0.11889    0.12875
 18 O    -0.00188   -0.00275   -0.00819
 19 Ru    0.00170   -0.00950    0.00218
 20 Ru    0.00703    0.28622   -0.19097
 21 O    -0.10636    0.12720    0.09477
 22 O     0.10963    0.13278    0.09889
 23 O     0.00031   -0.01434    0.00225
 24 O    -0.00000   -0.00284    1.98090
 25 Ru    0.00003    0.01955   -2.40507
 26 Ru   -0.00000    0.00127    1.51768
 27 O    -1.21556   -0.00308   -0.59386
 28 O     1.21556   -0.00308   -0.59386
 29 O    -0.00004    0.00102   -0.25534
 30 O     0.00001    0.00321    0.36158
 31 Ru   -0.00002    0.01361   -0.16534
 32 Ru    0.00012   -0.04955    0.22174
 33 O    -0.84985   -0.00219    0.01740
 34 O     0.84991   -0.00217    0.01760
 35 O    -0.00024   -0.01464   -0.13994
 36 O    -0.00004   -0.00961   -0.02476
 37 Ru    0.00084    0.10970    0.01175
 38 Ru    0.00166   -0.00210    0.00550
 39 O    -0.00369    0.00396   -0.00830
 40 O     0.00420    0.00377   -0.00838
 41 O     0.00063   -0.03337    0.00013
 42 O    -0.00122   -0.00211   -0.01151
 43 Ru    0.00284    0.01113   -0.05291
 44 Ru   -0.00348    0.12233    0.00664
 45 O     0.12431    0.03484   -0.36758
 46 O    -0.11538    0.02377   -0.34934
 47 O    -0.00112    0.00264   -0.01416
 48 O     0.00001    0.02164    1.99880
 49 Ru    0.00005   -0.01291   -2.39887
 50 Ru   -0.00001    0.00768    1.49384
 51 O    -1.21472    0.00175   -0.59279
 52 O     1.21472    0.00174   -0.59281
 53 O    -0.00007    0.01578   -0.21338
 54 O     0.00001    0.01241    0.36940
 55 Ru   -0.00015   -0.01355   -0.17980
 56 Ru    0.00023    0.06837    0.20299
 57 O    -0.86930   -0.00451    0.04315
 58 O     0.86945   -0.00446    0.04342
 59 O    -0.00024    0.02451   -0.11681
 60 O     0.00011   -0.02136   -0.04450
 61 Ru   -0.00037    0.02177    0.04111
 62 Ru    0.00161   -0.00035    0.00106
 63 O    -0.00184   -0.00306    0.00118
 64 O     0.00164   -0.00305    0.00090
 65 O     0.00084   -0.01673    0.01955
 66 O    -0.00132    0.00544   -0.00119
 67 Ru    0.00078   -0.00292    0.00064
 68 Ru   -0.00245    0.00846    0.02265
 69 O     0.00048   -0.01171   -0.01142
 70 O    -0.00075   -0.01132   -0.01131
 71 O    -0.00109   -0.00284   -0.02203
 72 N    -0.07491    0.60998    0.78598
 73 N    -0.07702   -1.21007   -0.44363

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.204202    2.167654   23.041712    ( 0.0000,  0.0000,  0.0000)
  73 N      3.209407    3.018656   23.763752    ( 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  09:21:31  -3.02   +inf  -529.338838    3      1      
iter:   2  09:25:04  -1.90  -2.16  -565.116654    37     1      
iter:   3  09:28:37  -2.28  -1.38  -529.082955    4      1      
iter:   4  09:32:12  -2.86  -2.23  -528.575459    4      1      
iter:   5  09:35:44  -3.60  -2.68  -528.537380    3      1      
iter:   6  09:39:17  -3.79  -2.91  -528.523613    2      1      
iter:   7  09:42:50  -4.27  -3.40  -528.520168    3      1      
iter:   8  09:46:23  -4.51  -3.41  -528.517596    3      1      
iter:   9  09:49:56  -4.55  -3.37  -528.515940    3      1      
iter:  10  09:53:30  -5.04  -3.62  -528.517858    3      1      
iter:  11  09:56:55  -5.59  -3.76  -528.516142    2      1      
iter:  12  10:00:27  -5.67  -3.73  -528.516625    2      1      
iter:  13  10:04:01  -5.71  -4.10  -528.517926    2      1      
iter:  14  10:07:34  -6.27  -3.94  -528.516634    2      1      
iter:  15  10:11:08  -6.00  -4.09  -528.516918    2      1      
iter:  16  10:14:40  -6.08  -4.17  -528.517264    2      1      
iter:  17  10:18:14  -6.25  -4.31  -528.516992    2      1      
iter:  18  10:21:46  -6.58  -4.50  -528.516621    2      1      
iter:  19  10:25:18  -7.00  -4.46  -528.516987    2      1      
iter:  20  10:28:51  -7.15  -4.63  -528.516834    2      1      
iter:  21  10:32:20  -7.47  -4.68  -528.516700    2      1      

Converged after 21 iterations.

Dipole moment: (-54.113043, -37.645896, 0.272924) |e|*Ang

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

Kinetic:       +326.777075
Potential:     -492.756957
External:        +0.000000
XC:            -377.773691
Entropy (-ST):   -1.822255
Local:          +16.148000
--------------------------
Free energy:   -529.427828
Extrapolated:  -528.516700

Fermi level: -5.59298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63039    0.13166
  0   340     -5.58186    0.10494
  0   341     -5.57765    0.10261
  0   342     -5.56963    0.09820

  1   339     -5.70696    0.33673
  1   340     -5.62339    0.25576
  1   341     -5.60306    0.23341
  1   342     -5.56748    0.19405



Forces in eV/Ang:
  0 O    -0.00003   -0.01747    2.00136
  1 Ru    0.00008   -0.00734   -2.37826
  2 Ru   -0.00002   -0.00928    1.49133
  3 O    -1.15997    0.00130   -0.56857
  4 O     1.15997    0.00130   -0.56859
  5 O    -0.00004   -0.01633   -0.17560
  6 O     0.00002   -0.01661    0.36721
  7 Ru   -0.00002    0.00057   -0.13406
  8 Ru    0.00012   -0.02403    0.19323
  9 O    -0.78754    0.00313    0.06556
 10 O     0.78762    0.00305    0.06582
 11 O    -0.00036   -0.01278   -0.10170
 12 O     0.00056   -0.01103   -0.02068
 13 Ru   -0.00003   -0.07145    0.02288
 14 Ru    0.00146    0.00148    0.01840
 15 O    -0.00399   -0.00171   -0.00405
 16 O     0.00477   -0.00158   -0.00375
 17 O     0.00104   -0.11466    0.13426
 18 O    -0.00113   -0.00322   -0.00720
 19 Ru    0.00160   -0.01035    0.01236
 20 Ru   -0.00742    0.26394   -0.20940
 21 O    -0.10879    0.13196    0.11011
 22 O     0.11142    0.13665    0.11103
 23 O     0.00057   -0.01228    0.01536
 24 O    -0.00002   -0.00266    1.97889
 25 Ru    0.00007    0.01974   -2.40634
 26 Ru   -0.00001    0.00155    1.51675
 27 O    -1.21605   -0.00301   -0.59474
 28 O     1.21605   -0.00301   -0.59476
 29 O    -0.00008    0.00128   -0.25614
 30 O     0.00001    0.00327    0.36192
 31 Ru   -0.00003    0.01370   -0.16556
 32 Ru    0.00024   -0.04962    0.22075
 33 O    -0.85003   -0.00217    0.01698
 34 O     0.85010   -0.00212    0.01720
 35 O    -0.00021   -0.01458   -0.14052
 36 O    -0.00004   -0.00939   -0.02484
 37 Ru    0.00010    0.11115    0.01243
 38 Ru    0.00153   -0.00166    0.00617
 39 O    -0.00356    0.00412   -0.00886
 40 O     0.00422    0.00381   -0.00896
 41 O     0.00057   -0.03327   -0.00434
 42 O    -0.00094   -0.00128   -0.01066
 43 Ru    0.00067    0.01206   -0.04364
 44 Ru   -0.00256    0.13044    0.01005
 45 O     0.10576    0.01825   -0.32636
 46 O    -0.10510    0.01595   -0.33027
 47 O     0.00030    0.00024   -0.00303
 48 O    -0.00001    0.02147    1.99680
 49 Ru    0.00004   -0.01293   -2.40038
 50 Ru   -0.00001    0.00743    1.49291
 51 O    -1.21523    0.00175   -0.59367
 52 O     1.21524    0.00175   -0.59369
 53 O    -0.00011    0.01563   -0.21423
 54 O     0.00001    0.01236    0.36976
 55 Ru   -0.00004   -0.01352   -0.18000
 56 Ru    0.00034    0.06841    0.20189
 57 O    -0.86955   -0.00449    0.04283
 58 O     0.86958   -0.00443    0.04309
 59 O    -0.00022    0.02446   -0.11723
 60 O     0.00012   -0.02056   -0.04444
 61 Ru   -0.00011    0.02160    0.04274
 62 Ru    0.00148   -0.00042    0.00188
 63 O    -0.00196   -0.00297    0.00073
 64 O     0.00177   -0.00296    0.00045
 65 O     0.00094   -0.01628    0.01718
 66 O    -0.00123    0.00494   -0.00028
 67 Ru    0.00061   -0.00277    0.01282
 68 Ru   -0.00274    0.00517    0.03365
 69 O     0.00011   -0.01230   -0.00225
 70 O    -0.00049   -0.01236   -0.00191
 71 O    -0.00029   -0.00236   -0.01293
 72 N     0.05160   -0.01521    0.14667
 73 N     0.01275   -0.51260    0.17174

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.206172    2.168691   23.041382    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211252    3.018195   23.763649    ( 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  10:47:35  -4.32   +inf  -528.658894    3      1      
iter:   2  10:51:07  -2.74  -2.55  -535.721720    3      1      
iter:   3  10:54:39  -2.95  -1.66  -528.521507    3      1      
iter:   4  10:58:12  -3.82  -3.43  -528.518505    3      1      
iter:   5  11:01:44  -4.33  -3.61  -528.517185    3      1      
iter:   6  11:05:17  -4.82  -3.63  -528.517373    3      1      
iter:   7  11:08:49  -5.07  -3.96  -528.517315    3      1      
iter:   8  11:12:12  -5.76  -4.38  -528.516479    2      1      
iter:   9  11:15:45  -5.79  -3.93  -528.517328    2      1      
iter:  10  11:19:18  -6.28  -4.36  -528.517086    2      1      
iter:  11  11:22:50  -6.58  -4.58  -528.516908    2      1      
iter:  12  11:26:21  -6.72  -4.69  -528.516889    2      1      
iter:  13  11:29:49  -7.30  -4.78  -528.516874    2      1      
iter:  14  11:33:18  -7.34  -4.84  -528.516999    2      1      
iter:  15  11:36:45  -7.59  -5.03  -528.516859    2      1      

Converged after 15 iterations.

Dipole moment: (-54.112766, -37.646246, 0.273716) |e|*Ang

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

Kinetic:       +327.090461
Potential:     -493.028445
External:        +0.000000
XC:            -377.815410
Entropy (-ST):   -1.822089
Local:          +16.147580
--------------------------
Free energy:   -529.427903
Extrapolated:  -528.516859

Fermi level: -5.59185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62928    0.13167
  0   340     -5.58068    0.10491
  0   341     -5.57645    0.10257
  0   342     -5.56844    0.09816

  1   339     -5.70574    0.33666
  1   340     -5.62239    0.25590
  1   341     -5.60189    0.23337
  1   342     -5.56635    0.19403



Forces in eV/Ang:
  0 O    -0.00003   -0.01740    2.00249
  1 Ru    0.00007   -0.00723   -2.37505
  2 Ru   -0.00002   -0.00921    1.49335
  3 O    -1.16049    0.00133   -0.56736
  4 O     1.16049    0.00134   -0.56738
  5 O    -0.00003   -0.01629   -0.17500
  6 O     0.00002   -0.01660    0.36791
  7 Ru   -0.00002    0.00066   -0.13331
  8 Ru    0.00008   -0.02398    0.19400
  9 O    -0.78753    0.00312    0.06596
 10 O     0.78761    0.00306    0.06621
 11 O    -0.00035   -0.01275   -0.10138
 12 O     0.00054   -0.01103   -0.02053
 13 Ru    0.00018   -0.07043    0.02379
 14 Ru    0.00144    0.00167    0.01942
 15 O    -0.00435   -0.00160   -0.00348
 16 O     0.00512   -0.00150   -0.00318
 17 O     0.00003   -0.11633    0.13778
 18 O    -0.00146   -0.00286   -0.00731
 19 Ru    0.00188   -0.01087    0.00656
 20 Ru   -0.00635    0.26753   -0.22547
 21 O    -0.10945    0.13213    0.10490
 22 O     0.11229    0.13704    0.10698
 23 O     0.00151   -0.01299    0.01172
 24 O    -0.00002   -0.00275    1.98005
 25 Ru    0.00006    0.01968   -2.40320
 26 Ru   -0.00001    0.00142    1.51878
 27 O    -1.21655   -0.00303   -0.59353
 28 O     1.21655   -0.00303   -0.59354
 29 O    -0.00007    0.00118   -0.25554
 30 O     0.00001    0.00325    0.36264
 31 Ru   -0.00003    0.01366   -0.16475
 32 Ru    0.00021   -0.04971    0.22154
 33 O    -0.85005   -0.00215    0.01733
 34 O     0.85011   -0.00211    0.01755
 35 O    -0.00021   -0.01462   -0.14021
 36 O    -0.00005   -0.00936   -0.02466
 37 Ru    0.00028    0.11067    0.01412
 38 Ru    0.00155   -0.00188    0.00709
 39 O    -0.00385    0.00410   -0.00820
 40 O     0.00451    0.00383   -0.00828
 41 O     0.00063   -0.03339   -0.00143
 42 O    -0.00110   -0.00173   -0.01059
 43 Ru    0.00198    0.01244   -0.05004
 44 Ru   -0.00311    0.13026    0.00449
 45 O     0.10852    0.01991   -0.33749
 46 O    -0.10576    0.01547   -0.33488
 47 O     0.00007    0.00137   -0.00649
 48 O    -0.00000    0.02150    1.99800
 49 Ru    0.00004   -0.01298   -2.39708
 50 Ru   -0.00001    0.00750    1.49490
 51 O    -1.21576    0.00175   -0.59248
 52 O     1.21576    0.00174   -0.59250
 53 O    -0.00010    0.01566   -0.21363
 54 O     0.00001    0.01236    0.37050
 55 Ru   -0.00006   -0.01357   -0.17923
 56 Ru    0.00032    0.06846    0.20270
 57 O    -0.86956   -0.00451    0.04317
 58 O     0.86962   -0.00446    0.04343
 59 O    -0.00022    0.02449   -0.11693
 60 O     0.00011   -0.02092   -0.04411
 61 Ru   -0.00017    0.02143    0.04396
 62 Ru    0.00151   -0.00043    0.00269
 63 O    -0.00223   -0.00301    0.00138
 64 O     0.00203   -0.00300    0.00110
 65 O     0.00092   -0.01629    0.01917
 66 O    -0.00130    0.00498   -0.00044
 67 Ru    0.00070   -0.00256    0.00702
 68 Ru   -0.00271    0.00566    0.02809
 69 O     0.00051   -0.01202   -0.00632
 70 O    -0.00082   -0.01187   -0.00606
 71 O    -0.00053   -0.00282   -0.01635
 72 N     0.01266   -0.10886    0.09606
 73 N    -0.02910   -0.45868    0.23455

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.210966    2.171914   23.043609    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213474    3.016214   23.762724    ( 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  11:47:22  -3.66   +inf  -528.773802    3      1      
iter:   2  11:50:55  -2.44  -2.42  -541.358116    4      1      
iter:   3  11:54:27  -2.76  -1.56  -528.612944    4      1      
iter:   4  11:58:00  -3.39  -2.58  -528.525039    3      1      
iter:   5  12:01:32  -4.18  -3.08  -528.519102    3      1      
iter:   6  12:05:04  -4.43  -3.23  -528.517715    3      1      
iter:   7  12:08:36  -4.85  -3.63  -528.515737    3      1      
iter:   8  12:12:09  -4.72  -3.54  -528.514640    3      1      
iter:   9  12:15:42  -4.96  -3.77  -528.514938    2      1      
iter:  10  12:19:14  -5.53  -4.04  -528.515105    3      1      
iter:  11  12:22:35  -5.81  -4.02  -528.514378    2      1      
iter:  12  12:25:52  -6.02  -3.88  -528.515239    2      1      
iter:  13  12:29:10  -6.33  -4.39  -528.515422    2      1      
iter:  14  12:32:30  -6.37  -4.31  -528.514750    2      1      
iter:  15  12:35:48  -6.40  -4.20  -528.515159    2      1      
iter:  16  12:39:06  -6.41  -4.60  -528.515307    2      1      
iter:  17  12:42:25  -6.87  -4.40  -528.515005    2      1      
iter:  18  12:45:39  -7.31  -4.62  -528.515051    2      1      
iter:  19  12:48:51  -7.34  -4.90  -528.515211    2      1      
iter:  20  12:52:03  -7.75  -4.76  -528.515041    2      1      

Converged after 20 iterations.

Dipole moment: (-54.112015, -37.650891, 0.280712) |e|*Ang

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

Kinetic:       +327.981467
Potential:     -493.732802
External:        +0.000000
XC:            -378.001632
Entropy (-ST):   -1.822016
Local:          +16.148934
--------------------------
Free energy:   -529.426050
Extrapolated:  -528.515041

Fermi level: -5.58563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62283    0.13155
  0   340     -5.57441    0.10489
  0   341     -5.57025    0.10259
  0   342     -5.56223    0.09817

  1   339     -5.69947    0.33662
  1   340     -5.61630    0.25604
  1   341     -5.59563    0.23333
  1   342     -5.56018    0.19410



Forces in eV/Ang:
  0 O    -0.00004   -0.01748    2.00174
  1 Ru    0.00004   -0.00740   -2.37455
  2 Ru   -0.00002   -0.00932    1.49138
  3 O    -1.15945    0.00125   -0.56793
  4 O     1.15945    0.00125   -0.56794
  5 O    -0.00001   -0.01637   -0.17475
  6 O     0.00002   -0.01660    0.36860
  7 Ru   -0.00002    0.00055   -0.13263
  8 Ru    0.00001   -0.02394    0.19471
  9 O    -0.78752    0.00309    0.06642
 10 O     0.78759    0.00302    0.06666
 11 O    -0.00033   -0.01278   -0.10141
 12 O     0.00057   -0.01104   -0.02145
 13 Ru    0.00057   -0.06952    0.02279
 14 Ru    0.00142    0.00147    0.01842
 15 O    -0.00415   -0.00172   -0.00394
 16 O     0.00481   -0.00168   -0.00366
 17 O    -0.00279   -0.12092    0.14074
 18 O    -0.00156   -0.00323   -0.00762
 19 Ru    0.00173   -0.01189    0.00680
 20 Ru    0.00386    0.26907   -0.24770
 21 O    -0.11027    0.13412    0.11104
 22 O     0.11323    0.13975    0.11434
 23 O     0.00103   -0.01192    0.01909
 24 O    -0.00001   -0.00258    1.97927
 25 Ru    0.00004    0.01976   -2.40261
 26 Ru   -0.00001    0.00161    1.51679
 27 O    -1.21554   -0.00297   -0.59411
 28 O     1.21554   -0.00297   -0.59412
 29 O    -0.00005    0.00138   -0.25525
 30 O     0.00001    0.00330    0.36324
 31 Ru   -0.00002    0.01369   -0.16411
 32 Ru    0.00015   -0.04978    0.22207
 33 O    -0.85004   -0.00215    0.01784
 34 O     0.85010   -0.00213    0.01804
 35 O    -0.00024   -0.01457   -0.14029
 36 O    -0.00003   -0.00948   -0.02499
 37 Ru    0.00050    0.11140    0.01309
 38 Ru    0.00162   -0.00179    0.00598
 39 O    -0.00383    0.00419   -0.00877
 40 O     0.00441    0.00397   -0.00886
 41 O     0.00068   -0.03327   -0.00387
 42 O    -0.00111   -0.00150   -0.01094
 43 Ru    0.00238    0.01289   -0.05060
 44 Ru   -0.00337    0.13549    0.00484
 45 O     0.10605    0.01796   -0.32964
 46 O    -0.10068    0.00986   -0.32038
 47 O    -0.00044   -0.00037   -0.00077
 48 O     0.00000    0.02142    1.99718
 49 Ru    0.00005   -0.01289   -2.39667
 50 Ru   -0.00001    0.00741    1.49293
 51 O    -1.21472    0.00178   -0.59304
 52 O     1.21472    0.00177   -0.59305
 53 O    -0.00008    0.01554   -0.21343
 54 O     0.00001    0.01233    0.37108
 55 Ru   -0.00011   -0.01350   -0.17856
 56 Ru    0.00026    0.06851    0.20337
 57 O    -0.86952   -0.00447    0.04366
 58 O     0.86964   -0.00441    0.04392
 59 O    -0.00023    0.02450   -0.11693
 60 O     0.00011   -0.02132   -0.04427
 61 Ru   -0.00032    0.02116    0.04269
 62 Ru    0.00158   -0.00039    0.00180
 63 O    -0.00212   -0.00293    0.00088
 64 O     0.00192   -0.00293    0.00060
 65 O     0.00086   -0.01567    0.01721
 66 O    -0.00126    0.00507   -0.00078
 67 Ru    0.00082   -0.00198    0.00759
 68 Ru   -0.00255    0.00400    0.03292
 69 O     0.00071   -0.01221   -0.00236
 70 O    -0.00107   -0.01200   -0.00213
 71 O    -0.00074   -0.00233   -0.01245
 72 N    -0.01573   -0.72037   -0.41700
 73 N    -0.04134    0.15336    0.75176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.222723    2.175298   23.044870    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220063    3.015925   23.762739    ( 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  12:59:58  -3.38   +inf  -528.590793    3      1      
iter:   2  13:03:17  -3.00  -2.70  -531.840154    3      1      
iter:   3  13:06:37  -3.27  -1.82  -528.550096    3      1      
iter:   4  13:09:55  -3.86  -2.79  -528.513442    3      1      
iter:   5  13:13:14  -4.56  -3.67  -528.511660    3      1      
iter:   6  13:16:34  -4.95  -3.64  -528.511643    3      1      
iter:   7  13:19:53  -5.08  -3.92  -528.510190    3      1      
iter:   8  13:23:11  -5.01  -3.75  -528.510907    3      1      
iter:   9  13:26:27  -5.61  -4.03  -528.510369    3      1      
iter:  10  13:29:43  -5.83  -3.86  -528.510960    3      1      
iter:  11  13:33:01  -6.14  -4.12  -528.510619    2      1      
iter:  12  13:36:18  -6.26  -4.28  -528.511571    2      1      
iter:  13  13:39:35  -7.01  -4.11  -528.510815    2      1      
iter:  14  13:42:53  -6.77  -4.58  -528.510983    2      1      
iter:  15  13:46:10  -6.50  -4.49  -528.511104    2      1      
iter:  16  13:49:29  -6.69  -4.48  -528.510876    2      1      
iter:  17  13:52:49  -7.26  -4.69  -528.510914    2      1      
iter:  18  13:56:09  -7.53  -4.78  -528.511096    2      1      

Converged after 18 iterations.

Dipole moment: (-54.110391, -37.653649, 0.284486) |e|*Ang

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

Kinetic:       +328.626692
Potential:     -494.256758
External:        +0.000000
XC:            -378.119886
Entropy (-ST):   -1.821515
Local:          +16.149613
--------------------------
Free energy:   -529.421854
Extrapolated:  -528.511096

Fermi level: -5.58134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.61846    0.13150
  0   340     -5.57039    0.10504
  0   341     -5.56630    0.10277
  0   342     -5.55752    0.09794

  1   339     -5.69502    0.33649
  1   340     -5.61259    0.25667
  1   341     -5.59131    0.23329
  1   342     -5.55638    0.19463



Forces in eV/Ang:
  0 O    -0.00005   -0.01746    2.00442
  1 Ru   -0.00002   -0.00739   -2.36987
  2 Ru   -0.00001   -0.00933    1.49168
  3 O    -1.15916    0.00124   -0.56712
  4 O     1.15919    0.00124   -0.56714
  5 O     0.00004   -0.01638   -0.17494
  6 O     0.00000   -0.01659    0.36918
  7 Ru   -0.00002    0.00052   -0.13141
  8 Ru   -0.00017   -0.02390    0.19640
  9 O    -0.78749    0.00310    0.06720
 10 O     0.78755    0.00304    0.06741
 11 O    -0.00029   -0.01275   -0.10145
 12 O     0.00063   -0.01105   -0.02131
 13 Ru    0.00159   -0.06871    0.02495
 14 Ru    0.00139    0.00150    0.02034
 15 O    -0.00446   -0.00164   -0.00319
 16 O     0.00488   -0.00173   -0.00300
 17 O    -0.00970   -0.12468    0.14807
 18 O    -0.00176   -0.00304   -0.00778
 19 Ru    0.00227   -0.01318    0.00820
 20 Ru    0.02589    0.27346   -0.27133
 21 O    -0.11201    0.13392    0.11006
 22 O     0.11498    0.14207    0.11756
 23 O     0.00265   -0.01229    0.02137
 24 O     0.00002   -0.00258    1.98194
 25 Ru   -0.00001    0.01971   -2.39790
 26 Ru   -0.00000    0.00161    1.51707
 27 O    -1.21525   -0.00297   -0.59331
 28 O     1.21527   -0.00296   -0.59331
 29 O    -0.00001    0.00143   -0.25546
 30 O     0.00002    0.00327    0.36383
 31 Ru    0.00000    0.01370   -0.16287
 32 Ru    0.00001   -0.04987    0.22369
 33 O    -0.85005   -0.00214    0.01860
 34 O     0.85008   -0.00215    0.01876
 35 O    -0.00029   -0.01457   -0.14037
 36 O    -0.00002   -0.00964   -0.02458
 37 Ru    0.00114    0.11208    0.01574
 38 Ru    0.00180   -0.00192    0.00783
 39 O    -0.00422    0.00421   -0.00801
 40 O     0.00461    0.00413   -0.00814
 41 O     0.00082   -0.03339   -0.00199
 42 O    -0.00119   -0.00150   -0.01104
 43 Ru    0.00521    0.01366   -0.05115
 44 Ru   -0.00465    0.13897   -0.00410
 45 O     0.10873    0.02182   -0.34063
 46 O    -0.09689    0.00362   -0.30947
 47 O    -0.00085    0.00057    0.00190
 48 O     0.00001    0.02142    1.99986
 49 Ru    0.00007   -0.01286   -2.39194
 50 Ru   -0.00001    0.00742    1.49321
 51 O    -1.21444    0.00178   -0.59224
 52 O     1.21444    0.00177   -0.59226
 53 O    -0.00002    0.01549   -0.21364
 54 O     0.00002    0.01234    0.37166
 55 Ru   -0.00024   -0.01349   -0.17729
 56 Ru    0.00013    0.06858    0.20507
 57 O    -0.86944   -0.00447    0.04441
 58 O     0.86970   -0.00442    0.04470
 59 O    -0.00028    0.02450   -0.11697
 60 O     0.00005   -0.02164   -0.04365
 61 Ru   -0.00067    0.02092    0.04489
 62 Ru    0.00177   -0.00034    0.00368
 63 O    -0.00231   -0.00296    0.00158
 64 O     0.00212   -0.00298    0.00129
 65 O     0.00073   -0.01541    0.01848
 66 O    -0.00125    0.00486   -0.00098
 67 Ru    0.00142   -0.00137    0.01148
 68 Ru   -0.00223    0.00316    0.02778
 69 O     0.00075   -0.01204   -0.00251
 70 O    -0.00123   -0.01170   -0.00224
 71 O    -0.00109   -0.00303   -0.01063
 72 N    -0.09081   -1.07633   -0.67223
 73 N    -0.06246    0.51389    1.03751

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.230711    2.175286   23.047746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223010    3.017766   23.763884    ( 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  14:28:31  -3.60   +inf  -528.883318    3      1      
iter:   2  14:31:46  -2.13  -2.27  -551.427976    4      1      
iter:   3  14:35:02  -2.47  -1.46  -528.807873    4      1      
iter:   4  14:38:20  -3.07  -2.39  -528.570657    3      1      
iter:   5  14:41:38  -3.79  -2.80  -528.538821    3      1      
iter:   6  14:44:55  -4.03  -2.98  -528.515830    3      1      
iter:   7  14:48:13  -4.47  -3.60  -528.512813    2      1      
iter:   8  14:51:30  -5.00  -3.89  -528.514294    2      1      
iter:   9  14:54:47  -5.26  -3.63  -528.511192    2      1      
iter:  10  14:58:04  -5.76  -4.16  -528.511311    2      1      
iter:  11  15:01:22  -6.00  -4.18  -528.510861    2      1      
iter:  12  15:04:39  -6.03  -4.27  -528.510328    2      1      
iter:  13  15:07:55  -6.52  -4.43  -528.510298    2      1      
iter:  14  15:11:13  -6.92  -4.63  -528.510569    2      1      
iter:  15  15:14:26  -7.13  -4.65  -528.510315    2      1      
iter:  16  15:17:42  -7.26  -4.75  -528.510393    2      1      
iter:  17  15:20:54  -7.53  -4.84  -528.510342    2      1      

Converged after 17 iterations.

Dipole moment: (-54.109672, -37.653954, 0.285908) |e|*Ang

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

Kinetic:       +328.573671
Potential:     -494.220677
External:        +0.000000
XC:            -378.101049
Entropy (-ST):   -1.822207
Local:          +16.148816
--------------------------
Free energy:   -529.421445
Extrapolated:  -528.510342

Fermi level: -5.58036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.61733    0.13142
  0   340     -5.56913    0.10487
  0   341     -5.56502    0.10261
  0   342     -5.55729    0.09835

  1   339     -5.69437    0.33675
  1   340     -5.61094    0.25593
  1   341     -5.59039    0.23335
  1   342     -5.55491    0.19409



Forces in eV/Ang:
  0 O    -0.00005   -0.01745    2.00116
  1 Ru   -0.00007   -0.00739   -2.37382
  2 Ru    0.00000   -0.00927    1.49602
  3 O    -1.16151    0.00124   -0.56587
  4 O     1.16155    0.00124   -0.56588
  5 O     0.00008   -0.01638   -0.17617
  6 O    -0.00002   -0.01658    0.36876
  7 Ru   -0.00001    0.00054   -0.13429
  8 Ru   -0.00030   -0.02389    0.19375
  9 O    -0.78823    0.00311    0.06670
 10 O     0.78829    0.00305    0.06688
 11 O    -0.00029   -0.01276   -0.10234
 12 O     0.00072   -0.01115   -0.02175
 13 Ru    0.00234   -0.07040    0.02265
 14 Ru    0.00135    0.00157    0.01858
 15 O    -0.00470   -0.00158   -0.00295
 16 O     0.00494   -0.00173   -0.00283
 17 O    -0.01501   -0.12290    0.15114
 18 O    -0.00151   -0.00287   -0.00649
 19 Ru    0.00288   -0.01341   -0.00069
 20 Ru    0.04301    0.27483   -0.26951
 21 O    -0.11320    0.13421    0.10418
 22 O     0.11571    0.14485    0.11505
 23 O     0.00494   -0.01224    0.01668
 24 O     0.00004   -0.00262    1.97867
 25 Ru   -0.00005    0.01980   -2.40188
 26 Ru    0.00000    0.00160    1.52135
 27 O    -1.21759   -0.00298   -0.59204
 28 O     1.21762   -0.00297   -0.59204
 29 O     0.00002    0.00146   -0.25668
 30 O     0.00002    0.00327    0.36344
 31 Ru    0.00002    0.01372   -0.16588
 32 Ru   -0.00008   -0.04995    0.22108
 33 O    -0.85077   -0.00216    0.01816
 34 O     0.85079   -0.00219    0.01828
 35 O    -0.00033   -0.01461   -0.14129
 36 O    -0.00003   -0.00974   -0.02565
 37 Ru    0.00159    0.11302    0.01333
 38 Ru    0.00191   -0.00188    0.00628
 39 O    -0.00436    0.00412   -0.00762
 40 O     0.00459    0.00411   -0.00779
 41 O     0.00095   -0.03322   -0.00287
 42 O    -0.00117   -0.00205   -0.00969
 43 Ru    0.00726    0.01364   -0.05813
 44 Ru   -0.00545    0.13659   -0.00027
 45 O     0.10665    0.02219   -0.34750
 46 O    -0.09156   -0.00338   -0.30138
 47 O    -0.00043    0.00062   -0.00400
 48 O     0.00002    0.02144    1.99657
 49 Ru    0.00009   -0.01295   -2.39585
 50 Ru   -0.00000    0.00738    1.49749
 51 O    -1.21677    0.00180   -0.59100
 52 O     1.21677    0.00179   -0.59102
 53 O     0.00001    0.01548   -0.21489
 54 O     0.00002    0.01235    0.37126
 55 Ru   -0.00033   -0.01351   -0.18025
 56 Ru    0.00003    0.06864    0.20242
 57 O    -0.87009   -0.00445    0.04398
 58 O     0.87046   -0.00441    0.04428
 59 O    -0.00032    0.02453   -0.11787
 60 O    -0.00001   -0.02110   -0.04479
 61 Ru   -0.00091    0.02094    0.04280
 62 Ru    0.00190   -0.00043    0.00198
 63 O    -0.00232   -0.00296    0.00179
 64 O     0.00215   -0.00301    0.00150
 65 O     0.00064   -0.01550    0.01737
 66 O    -0.00120    0.00512    0.00029
 67 Ru    0.00196   -0.00120    0.00104
 68 Ru   -0.00191    0.00299    0.02642
 69 O     0.00100   -0.01175   -0.00730
 70 O    -0.00174   -0.01155   -0.00681
 71 O    -0.00103   -0.00285   -0.01666
 72 N    -0.11229   -1.03677   -0.65112
 73 N    -0.03408    0.47726    0.99481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.234421    2.171925   23.051382    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222591    3.021844   23.766041    ( 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  15:44:35  -3.66   +inf  -528.526972    3      1      
iter:   2  15:47:54  -3.64  -2.98  -529.183985    3      1      
iter:   3  15:51:12  -3.79  -2.20  -528.529760    3      1      
iter:   4  15:54:30  -4.29  -2.92  -528.517817    3      1      
iter:   5  15:57:48  -4.96  -3.60  -528.518966    3      1      
iter:   6  16:01:06  -4.87  -3.48  -528.516110    3      1      
iter:   7  16:04:25  -4.84  -3.62  -528.515227    3      1      
iter:   8  16:07:43  -5.32  -3.77  -528.515068    2      1      
iter:   9  16:10:59  -5.50  -3.79  -528.512578    3      1      
iter:  10  16:14:18  -5.87  -3.48  -528.513661    3      1      
iter:  11  16:17:36  -6.40  -4.34  -528.514234    2      1      
iter:  12  16:20:54  -6.47  -4.14  -528.513550    2      1      
iter:  13  16:24:11  -6.42  -4.40  -528.513496    2      1      
iter:  14  16:27:26  -6.51  -4.28  -528.513700    2      1      
iter:  15  16:30:44  -6.62  -4.63  -528.513718    2      1      
iter:  16  16:34:02  -6.85  -4.75  -528.513876    2      1      
iter:  17  16:37:19  -7.51  -4.64  -528.513616    2      1      

Converged after 17 iterations.

Dipole moment: (-54.109631, -37.651841, 0.283769) |e|*Ang

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

Kinetic:       +327.754730
Potential:     -493.574185
External:        +0.000000
XC:            -377.930853
Entropy (-ST):   -1.822291
Local:          +16.147838
--------------------------
Free energy:   -529.424761
Extrapolated:  -528.513616

Fermi level: -5.58309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.61999    0.13138
  0   340     -5.57182    0.10485
  0   341     -5.56765    0.10255
  0   342     -5.56037    0.09854

  1   339     -5.69724    0.33687
  1   340     -5.61351    0.25576
  1   341     -5.59313    0.23337
  1   342     -5.55748    0.19391



Forces in eV/Ang:
  0 O    -0.00005   -0.01732    2.00143
  1 Ru   -0.00010   -0.00695   -2.37563
  2 Ru    0.00001   -0.00912    1.49312
  3 O    -1.15974    0.00142   -0.56756
  4 O     1.15979    0.00142   -0.56757
  5 O     0.00010   -0.01623   -0.17502
  6 O    -0.00002   -0.01654    0.36737
  7 Ru   -0.00002    0.00090   -0.13348
  8 Ru   -0.00037   -0.02388    0.19356
  9 O    -0.78748    0.00323    0.06597
 10 O     0.78754    0.00317    0.06614
 11 O    -0.00027   -0.01272   -0.10147
 12 O     0.00074   -0.01108   -0.02098
 13 Ru    0.00258   -0.07357    0.02359
 14 Ru    0.00132    0.00170    0.01864
 15 O    -0.00472   -0.00147   -0.00276
 16 O     0.00486   -0.00166   -0.00266
 17 O    -0.01761   -0.11436    0.15422
 18 O    -0.00152   -0.00256   -0.00702
 19 Ru    0.00188   -0.01209   -0.00180
 20 Ru    0.05566    0.26510   -0.25176
 21 O    -0.11214    0.13423    0.10007
 22 O     0.11480    0.14456    0.11085
 23 O     0.00269   -0.01247    0.01672
 24 O     0.00004   -0.00298    1.97906
 25 Ru   -0.00007    0.01959   -2.40395
 26 Ru    0.00000    0.00121    1.51845
 27 O    -1.21580   -0.00305   -0.59373
 28 O     1.21584   -0.00303   -0.59372
 29 O     0.00004    0.00118   -0.25554
 30 O     0.00002    0.00320    0.36215
 31 Ru    0.00003    0.01356   -0.16502
 32 Ru   -0.00013   -0.05015    0.22115
 33 O    -0.84997   -0.00218    0.01735
 34 O     0.84998   -0.00222    0.01747
 35 O    -0.00035   -0.01470   -0.14038
 36 O    -0.00003   -0.00945   -0.02596
 37 Ru    0.00169    0.11348    0.01382
 38 Ru    0.00197   -0.00222    0.00637
 39 O    -0.00399    0.00399   -0.00728
 40 O     0.00413    0.00404   -0.00749
 41 O     0.00094   -0.03360   -0.00092
 42 O    -0.00106   -0.00286   -0.01017
 43 Ru    0.00595    0.01281   -0.05673
 44 Ru   -0.00519    0.13217    0.00556
 45 O     0.10510    0.02107   -0.34735
 46 O    -0.08868   -0.00576   -0.30028
 47 O    -0.00115    0.00102   -0.00397
 48 O     0.00003    0.02163    1.99699
 49 Ru    0.00010   -0.01316   -2.39741
 50 Ru   -0.00000    0.00762    1.49454
 51 O    -1.21505    0.00167   -0.59271
 52 O     1.21505    0.00166   -0.59274
 53 O     0.00003    0.01563   -0.21364
 54 O     0.00002    0.01237    0.37009
 55 Ru   -0.00038   -0.01369   -0.17937
 56 Ru   -0.00001    0.06879    0.20222
 57 O    -0.86929   -0.00453    0.04320
 58 O     0.86970   -0.00449    0.04351
 59 O    -0.00034    0.02452   -0.11703
 60 O    -0.00003   -0.02007   -0.04515
 61 Ru   -0.00103    0.02117    0.04370
 62 Ru    0.00197   -0.00015    0.00185
 63 O    -0.00211   -0.00302    0.00169
 64 O     0.00195   -0.00307    0.00139
 65 O     0.00058   -0.01582    0.01959
 66 O    -0.00108    0.00558   -0.00023
 67 Ru    0.00189   -0.00163   -0.00092
 68 Ru   -0.00174    0.00366    0.02694
 69 O     0.00165   -0.01187   -0.00923
 70 O    -0.00246   -0.01164   -0.00879
 71 O    -0.00122   -0.00269   -0.01587
 72 N    -0.10899   -0.53495   -0.27105
 73 N     0.00962    0.00482    0.58677

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.230671    2.168122   23.055374    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218120    3.025093   23.767641    ( 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  17:01:22  -3.65   +inf  -528.563714    3      1      
iter:   2  17:04:40  -3.28  -2.81  -530.224166    3      1      
iter:   3  17:07:58  -3.47  -1.95  -528.536028    3      1      
iter:   4  17:11:17  -4.07  -3.04  -528.517761    3      1      
iter:   5  17:14:33  -4.74  -3.60  -528.518034    3      1      
iter:   6  17:17:51  -4.95  -3.69  -528.516776    3      1      
iter:   7  17:21:08  -4.95  -3.79  -528.517299    3      1      
iter:   8  17:24:24  -5.50  -3.69  -528.514434    2      1      
iter:   9  17:27:40  -5.64  -3.70  -528.516050    2      1      
iter:  10  17:30:59  -5.78  -3.88  -528.514902    2      1      
iter:  11  17:34:18  -6.56  -4.24  -528.515474    2      1      
iter:  12  17:37:36  -6.57  -4.14  -528.514814    2      1      
iter:  13  17:40:55  -6.57  -4.46  -528.514871    2      1      
iter:  14  17:44:14  -6.51  -4.47  -528.514255    2      1      
iter:  15  17:47:32  -6.85  -4.06  -528.514857    2      1      
iter:  16  17:50:48  -6.80  -4.59  -528.514638    2      1      
iter:  17  17:54:05  -6.91  -4.55  -528.514922    2      1      
iter:  18  17:57:21  -7.62  -4.88  -528.514805    2      1      

Converged after 18 iterations.

Dipole moment: (-54.110248, -37.650199, 0.280702) |e|*Ang

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

Kinetic:       +327.061015
Potential:     -493.020522
External:        +0.000000
XC:            -377.791529
Entropy (-ST):   -1.822086
Local:          +16.147275
--------------------------
Free energy:   -529.425848
Extrapolated:  -528.514805

Fermi level: -5.58523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62220    0.13142
  0   340     -5.57404    0.10490
  0   341     -5.56990    0.10261
  0   342     -5.56247    0.09852

  1   339     -5.69921    0.33673
  1   340     -5.61604    0.25618
  1   341     -5.59522    0.23332
  1   342     -5.55984    0.19416



Forces in eV/Ang:
  0 O    -0.00005   -0.01751    2.00323
  1 Ru   -0.00008   -0.00728   -2.37256
  2 Ru    0.00001   -0.00929    1.49364
  3 O    -1.15998    0.00126   -0.56695
  4 O     1.16003    0.00126   -0.56697
  5 O     0.00009   -0.01637   -0.17477
  6 O    -0.00001   -0.01662    0.36830
  7 Ru   -0.00002    0.00057   -0.13265
  8 Ru   -0.00032   -0.02412    0.19463
  9 O    -0.78751    0.00311    0.06642
 10 O     0.78757    0.00305    0.06660
 11 O    -0.00029   -0.01278   -0.10138
 12 O     0.00073   -0.01111   -0.02031
 13 Ru    0.00225   -0.07644    0.02497
 14 Ru    0.00133    0.00154    0.01926
 15 O    -0.00509   -0.00167   -0.00271
 16 O     0.00529   -0.00182   -0.00259
 17 O    -0.01571   -0.10625    0.15551
 18 O    -0.00137   -0.00269   -0.00782
 19 Ru    0.00146   -0.01161    0.00146
 20 Ru    0.05107    0.25149   -0.23831
 21 O    -0.11255    0.13464    0.10018
 22 O     0.11514    0.14408    0.10937
 23 O     0.00170   -0.01251    0.01462
 24 O     0.00004   -0.00266    1.98084
 25 Ru   -0.00006    0.01976   -2.40070
 26 Ru    0.00000    0.00156    1.51904
 27 O    -1.21607   -0.00297   -0.59312
 28 O     1.21611   -0.00295   -0.59312
 29 O     0.00002    0.00151   -0.25535
 30 O     0.00002    0.00333    0.36296
 31 Ru    0.00002    0.01374   -0.16416
 32 Ru   -0.00008   -0.04985    0.22245
 33 O    -0.84995   -0.00211    0.01782
 34 O     0.84997   -0.00214    0.01794
 35 O    -0.00034   -0.01459   -0.14027
 36 O    -0.00001   -0.00890   -0.02607
 37 Ru    0.00143    0.11334    0.01423
 38 Ru    0.00192   -0.00189    0.00709
 39 O    -0.00398    0.00406   -0.00723
 40 O     0.00418    0.00407   -0.00743
 41 O     0.00092   -0.03342   -0.00064
 42 O    -0.00097   -0.00229   -0.01092
 43 Ru    0.00461    0.01274   -0.05257
 44 Ru   -0.00467    0.13047    0.00663
 45 O     0.09965    0.01692   -0.33850
 46 O    -0.08581   -0.00639   -0.30062
 47 O    -0.00101    0.00198   -0.00505
 48 O     0.00002    0.02148    1.99878
 49 Ru    0.00010   -0.01299   -2.39453
 50 Ru   -0.00000    0.00744    1.49518
 51 O    -1.21527    0.00177   -0.59208
 52 O     1.21528    0.00176   -0.59211
 53 O     0.00002    0.01548   -0.21341
 54 O     0.00002    0.01233    0.37079
 55 Ru   -0.00035   -0.01354   -0.17853
 56 Ru    0.00003    0.06868    0.20322
 57 O    -0.86930   -0.00448    0.04364
 58 O     0.86967   -0.00443    0.04395
 59 O    -0.00033    0.02444   -0.11694
 60 O     0.00000   -0.01913   -0.04540
 61 Ru   -0.00093    0.02159    0.04486
 62 Ru    0.00191   -0.00027    0.00255
 63 O    -0.00245   -0.00292    0.00188
 64 O     0.00230   -0.00298    0.00159
 65 O     0.00062   -0.01623    0.02091
 66 O    -0.00104    0.00521   -0.00090
 67 Ru    0.00169   -0.00190    0.00342
 68 Ru   -0.00181    0.00345    0.02568
 69 O     0.00149   -0.01202   -0.00889
 70 O    -0.00230   -0.01189   -0.00844
 71 O    -0.00107   -0.00323   -0.01610
 72 N    -0.08435   -0.10622   -0.00373
 73 N     0.02765   -0.37269    0.26824

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.222640    2.164996   23.060755    ( 0.0000,  0.0000,  0.0000)
  73 N      3.210431    3.027767   23.769441    ( 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  18:14:40  -3.46   +inf  -528.525853    3      1      
iter:   2  18:17:56  -3.43  -2.93  -529.777712    3      1      
iter:   3  18:21:13  -3.67  -2.06  -528.515837    3      1      
iter:   4  18:24:30  -4.57  -3.73  -528.517053    2      1      
iter:   5  18:27:48  -4.85  -3.73  -528.515388    3      1      
iter:   6  18:31:07  -5.16  -3.89  -528.515446    2      1      
iter:   7  18:34:25  -5.36  -3.87  -528.515223    3      1      
iter:   8  18:37:42  -5.48  -4.08  -528.514741    2      1      
iter:   9  18:41:01  -5.79  -4.26  -528.513776    2      1      
iter:  10  18:44:20  -6.49  -3.91  -528.515184    2      1      
iter:  11  18:47:36  -6.64  -4.10  -528.514591    2      1      
iter:  12  18:51:05  -6.56  -4.51  -528.514484    2      1      
iter:  13  18:54:33  -6.93  -4.44  -528.514331    2      1      
iter:  14  18:58:06  -7.12  -4.34  -528.514448    2      1      
iter:  15  19:01:40  -6.84  -4.60  -528.514489    2      1      
iter:  16  19:05:11  -6.99  -4.77  -528.514586    2      1      
iter:  17  19:08:40  -7.68  -5.10  -528.514624    2      1      

Converged after 17 iterations.

Dipole moment: (-54.110923, -37.650091, 0.280903) |e|*Ang

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

Kinetic:       +326.624464
Potential:     -492.671706
External:        +0.000000
XC:            -377.703893
Entropy (-ST):   -1.822073
Local:          +16.147547
--------------------------
Free energy:   -529.425660
Extrapolated:  -528.514624

Fermi level: -5.58518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62206    0.13137
  0   340     -5.57408    0.10495
  0   341     -5.56997    0.10267
  0   342     -5.56265    0.09864

  1   339     -5.69926    0.33681
  1   340     -5.61598    0.25617
  1   341     -5.59518    0.23332
  1   342     -5.55991    0.19428



Forces in eV/Ang:
  0 O    -0.00005   -0.01762    2.00269
  1 Ru   -0.00004   -0.00749   -2.37381
  2 Ru   -0.00000   -0.00940    1.49222
  3 O    -1.15953    0.00116   -0.56728
  4 O     1.15957    0.00116   -0.56729
  5 O     0.00006   -0.01643   -0.17497
  6 O    -0.00001   -0.01662    0.36803
  7 Ru   -0.00002    0.00050   -0.13294
  8 Ru   -0.00022   -0.02420    0.19435
  9 O    -0.78753    0.00317    0.06674
 10 O     0.78760    0.00310    0.06694
 11 O    -0.00031   -0.01275   -0.10145
 12 O     0.00070   -0.01113   -0.01992
 13 Ru    0.00165   -0.07952    0.02600
 14 Ru    0.00135    0.00150    0.01954
 15 O    -0.00503   -0.00169   -0.00239
 16 O     0.00538   -0.00177   -0.00223
 17 O    -0.01159   -0.09844    0.16020
 18 O    -0.00125   -0.00263   -0.00784
 19 Ru    0.00125   -0.01076    0.00384
 20 Ru    0.03751    0.23592   -0.23216
 21 O    -0.11324    0.13646    0.10217
 22 O     0.11585    0.14456    0.10884
 23 O     0.00105   -0.01232    0.01427
 24 O     0.00002   -0.00246    1.98028
 25 Ru   -0.00003    0.01994   -2.40186
 26 Ru   -0.00000    0.00181    1.51763
 27 O    -1.21562   -0.00291   -0.59346
 28 O     1.21565   -0.00289   -0.59346
 29 O    -0.00000    0.00170   -0.25565
 30 O     0.00002    0.00336    0.36261
 31 Ru    0.00001    0.01381   -0.16443
 32 Ru    0.00001   -0.04986    0.22222
 33 O    -0.84990   -0.00213    0.01816
 34 O     0.84993   -0.00215    0.01830
 35 O    -0.00031   -0.01466   -0.14040
 36 O     0.00001   -0.00860   -0.02675
 37 Ru    0.00095    0.11396    0.01421
 38 Ru    0.00180   -0.00182    0.00747
 39 O    -0.00360    0.00403   -0.00682
 40 O     0.00393    0.00396   -0.00700
 41 O     0.00090   -0.03353   -0.00037
 42 O    -0.00093   -0.00245   -0.01096
 43 Ru    0.00332    0.01249   -0.04990
 44 Ru   -0.00415    0.13033    0.00772
 45 O     0.09214    0.00971   -0.32335
 46 O    -0.08275   -0.00738   -0.30072
 47 O    -0.00069    0.00210   -0.00482
 48 O     0.00001    0.02137    1.99814
 49 Ru    0.00009   -0.01296   -2.39598
 50 Ru   -0.00001    0.00730    1.49379
 51 O    -1.21481    0.00179   -0.59240
 52 O     1.21481    0.00179   -0.59242
 53 O    -0.00001    0.01538   -0.21367
 54 O     0.00002    0.01231    0.37038
 55 Ru   -0.00027   -0.01352   -0.17887
 56 Ru    0.00011    0.06873    0.20274
 57 O    -0.86931   -0.00449    0.04397
 58 O     0.86960   -0.00445    0.04427
 59 O    -0.00031    0.02444   -0.11711
 60 O     0.00005   -0.01796   -0.04603
 61 Ru   -0.00073    0.02177    0.04548
 62 Ru    0.00179   -0.00023    0.00283
 63 O    -0.00242   -0.00295    0.00216
 64 O     0.00226   -0.00299    0.00187
 65 O     0.00070   -0.01653    0.02210
 66 O    -0.00104    0.00524   -0.00100
 67 Ru    0.00141   -0.00229    0.00623
 68 Ru   -0.00203    0.00317    0.02732
 69 O     0.00157   -0.01233   -0.00746
 70 O    -0.00230   -0.01225   -0.00706
 71 O    -0.00082   -0.00327   -0.01523
 72 N    -0.01316    0.11551    0.15328
 73 N     0.03819   -0.58908    0.09327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.219021    2.164916   23.062814    ( 0.0000,  0.0000,  0.0000)
  73 N      3.207127    3.028201   23.770158    ( 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  19:19:06  -4.28   +inf  -528.514426    2      1      
iter:   2  19:22:39  -4.13  -3.26  -528.806447    3      1      
iter:   3  19:26:12  -4.29  -2.38  -528.514885    2      1      
iter:   4  19:29:45  -5.06  -3.82  -528.514938    3      1      
iter:   5  19:33:19  -5.66  -4.34  -528.514756    2      1      
iter:   6  19:36:49  -5.92  -4.56  -528.514544    2      1      
iter:   7  19:40:14  -6.14  -4.47  -528.514551    2      1      
iter:   8  19:43:47  -6.56  -4.48  -528.516262    2      1      
iter:   9  19:47:21  -6.54  -3.85  -528.514591    2      1      
iter:  10  19:50:54  -7.16  -4.65  -528.514751    2      1      
iter:  11  19:54:28  -7.33  -4.84  -528.514722    2      1      
iter:  12  19:58:00  -7.64  -4.81  -528.514794    2      1      

Converged after 12 iterations.

Dipole moment: (-54.111263, -37.650787, 0.281964) |e|*Ang

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

Kinetic:       +326.687618
Potential:     -492.725167
External:        +0.000000
XC:            -377.714675
Entropy (-ST):   -1.822033
Local:          +16.148446
--------------------------
Free energy:   -529.425811
Extrapolated:  -528.514794

Fermi level: -5.58410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62091    0.13133
  0   340     -5.57298    0.10494
  0   341     -5.56891    0.10269
  0   342     -5.56164    0.09869

  1   339     -5.69820    0.33682
  1   340     -5.61492    0.25619
  1   341     -5.59408    0.23330
  1   342     -5.55884    0.19430



Forces in eV/Ang:
  0 O    -0.00004   -0.01767    2.00305
  1 Ru   -0.00003   -0.00770   -2.37349
  2 Ru   -0.00001   -0.00945    1.49258
  3 O    -1.15965    0.00109   -0.56726
  4 O     1.15968    0.00109   -0.56728
  5 O     0.00005   -0.01647   -0.17469
  6 O     0.00001   -0.01664    0.36814
  7 Ru   -0.00001    0.00036   -0.13386
  8 Ru   -0.00020   -0.02422    0.19371
  9 O    -0.78767    0.00315    0.06612
 10 O     0.78773    0.00309    0.06634
 11 O    -0.00029   -0.01277   -0.10208
 12 O     0.00064   -0.01111   -0.02030
 13 Ru    0.00132   -0.08011    0.02529
 14 Ru    0.00139    0.00137    0.01912
 15 O    -0.00498   -0.00170   -0.00302
 16 O     0.00543   -0.00177   -0.00283
 17 O    -0.00960   -0.09743    0.16245
 18 O    -0.00160   -0.00286   -0.00839
 19 Ru    0.00039   -0.01077    0.00365
 20 Ru    0.03231    0.23122   -0.23766
 21 O    -0.11329    0.13805    0.10448
 22 O     0.11643    0.14437    0.10923
 23 O    -0.00166   -0.01208    0.01454
 24 O     0.00002   -0.00228    1.98056
 25 Ru   -0.00001    0.02008   -2.40148
 26 Ru   -0.00000    0.00205    1.51799
 27 O    -1.21575   -0.00287   -0.59346
 28 O     1.21577   -0.00285   -0.59347
 29 O    -0.00002    0.00188   -0.25541
 30 O     0.00002    0.00337    0.36261
 31 Ru    0.00002    0.01390   -0.16540
 32 Ru    0.00003   -0.04979    0.22152
 33 O    -0.85001   -0.00214    0.01759
 34 O     0.85004   -0.00214    0.01775
 35 O    -0.00028   -0.01464   -0.14101
 36 O     0.00002   -0.00859   -0.02731
 37 Ru    0.00065    0.11425    0.01300
 38 Ru    0.00181   -0.00165    0.00702
 39 O    -0.00348    0.00402   -0.00757
 40 O     0.00391    0.00394   -0.00774
 41 O     0.00080   -0.03337   -0.00191
 42 O    -0.00096   -0.00219   -0.01160
 43 Ru    0.00161    0.01258   -0.05122
 44 Ru   -0.00371    0.13198    0.00587
 45 O     0.08963    0.00627   -0.31533
 46 O    -0.08128   -0.00696   -0.30166
 47 O    -0.00178    0.00202   -0.00365
 48 O     0.00001    0.02125    1.99843
 49 Ru    0.00008   -0.01289   -2.39586
 50 Ru   -0.00001    0.00711    1.49417
 51 O    -1.21492    0.00183   -0.59233
 52 O     1.21492    0.00182   -0.59235
 53 O    -0.00003    0.01526   -0.21340
 54 O     0.00001    0.01230    0.37036
 55 Ru   -0.00023   -0.01347   -0.17982
 56 Ru    0.00014    0.06866    0.20203
 57 O    -0.86947   -0.00448    0.04340
 58 O     0.86972   -0.00444    0.04369
 59 O    -0.00029    0.02443   -0.11771
 60 O     0.00006   -0.01769   -0.04647
 61 Ru   -0.00070    0.02180    0.04438
 62 Ru    0.00181   -0.00026    0.00251
 63 O    -0.00247   -0.00294    0.00153
 64 O     0.00231   -0.00297    0.00123
 65 O     0.00067   -0.01656    0.02120
 66 O    -0.00101    0.00521   -0.00163
 67 Ru    0.00105   -0.00222    0.00670
 68 Ru   -0.00227    0.00267    0.02819
 69 O     0.00176   -0.01255   -0.00600
 70 O    -0.00232   -0.01220   -0.00584
 71 O    -0.00113   -0.00342   -0.01413
 72 N    -0.00675    0.06550    0.14744
 73 N     0.03408   -0.54799    0.12386

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
          O         Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.210064    2.165355   23.069568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198850    3.029376   23.772093    ( 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  20:16:22  -3.44   +inf  -528.515362    3      1      
iter:   2  20:19:55  -4.22  -3.52  -528.579190    3      1      
iter:   3  20:23:28  -4.59  -2.74  -528.515503    2      1      
iter:   4  20:27:01  -5.10  -3.72  -528.515819    3      1      
iter:   5  20:30:33  -5.35  -3.99  -528.514810    3      1      
iter:   6  20:34:06  -5.21  -3.83  -528.514196    3      1      
iter:   7  20:37:36  -5.38  -3.79  -528.514322    3      1      
iter:   8  20:41:00  -5.87  -3.92  -528.514649    2      1      
iter:   9  20:44:33  -6.15  -4.14  -528.516659    2      1      
iter:  10  20:48:07  -6.57  -3.79  -528.514955    2      1      
iter:  11  20:51:39  -6.88  -4.57  -528.514847    2      1      
iter:  12  20:55:13  -6.59  -4.43  -528.515501    2      1      
iter:  13  20:58:45  -6.65  -4.26  -528.515315    2      1      
iter:  14  21:02:19  -6.97  -4.43  -528.515071    2      1      
iter:  15  21:05:52  -7.41  -4.94  -528.515105    2      1      

Converged after 15 iterations.

Dipole moment: (-54.111784, -37.653441, 0.286382) |e|*Ang

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

Kinetic:       +326.965326
Potential:     -492.947785
External:        +0.000000
XC:            -377.771229
Entropy (-ST):   -1.821957
Local:          +16.149562
--------------------------
Free energy:   -529.426083
Extrapolated:  -528.515105

Fermi level: -5.58003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.61652    0.13116
  0   340     -5.56883    0.10489
  0   341     -5.56476    0.10264
  0   342     -5.55785    0.09884

  1   339     -5.69411    0.33681
  1   340     -5.61102    0.25639
  1   341     -5.58995    0.23323
  1   342     -5.55478    0.19432



Forces in eV/Ang:
  0 O    -0.00004   -0.01759    2.00318
  1 Ru    0.00001   -0.00720   -2.37164
  2 Ru   -0.00001   -0.00933    1.49211
  3 O    -1.15938    0.00131   -0.56729
  4 O     1.15939    0.00131   -0.56731
  5 O     0.00002   -0.01642   -0.17463
  6 O     0.00000   -0.01658    0.36876
  7 Ru   -0.00003    0.00064   -0.13280
  8 Ru   -0.00008   -0.02415    0.19448
  9 O    -0.78767    0.00328    0.06677
 10 O     0.78774    0.00320    0.06699
 11 O    -0.00033   -0.01274   -0.10167
 12 O     0.00066   -0.01103   -0.02014
 13 Ru    0.00079   -0.08153    0.02639
 14 Ru    0.00140    0.00133    0.01915
 15 O    -0.00512   -0.00176   -0.00308
 16 O     0.00572   -0.00175   -0.00288
 17 O    -0.00524   -0.09545    0.16931
 18 O    -0.00118   -0.00293   -0.00767
 19 Ru    0.00119   -0.01099    0.00378
 20 Ru    0.01520    0.22560   -0.24750
 21 O    -0.11519    0.14119    0.11028
 22 O     0.11792    0.14744    0.11339
 23 O     0.00031   -0.01134    0.01908
 24 O     0.00000   -0.00265    1.98079
 25 Ru    0.00002    0.01976   -2.39977
 26 Ru   -0.00001    0.00160    1.51746
 27 O    -1.21545   -0.00303   -0.59347
 28 O     1.21547   -0.00302   -0.59348
 29 O    -0.00005    0.00163   -0.25529
 30 O     0.00001    0.00324    0.36336
 31 Ru   -0.00001    0.01371   -0.16433
 32 Ru    0.00014   -0.05019    0.22248
 33 O    -0.84996   -0.00223    0.01816
 34 O     0.85001   -0.00221    0.01833
 35 O    -0.00026   -0.01475   -0.14071
 36 O     0.00004   -0.00861   -0.02759
 37 Ru    0.00023    0.11507    0.01389
 38 Ru    0.00164   -0.00176    0.00724
 39 O    -0.00350    0.00409   -0.00761
 40 O     0.00404    0.00391   -0.00776
 41 O     0.00085   -0.03323   -0.00269
 42 O    -0.00093   -0.00237   -0.01084
 43 Ru    0.00198    0.01270   -0.05078
 44 Ru   -0.00367    0.13376    0.00927
 45 O     0.07981   -0.00305   -0.29619
 46 O    -0.07677   -0.01102   -0.29528
 47 O    -0.00035    0.00115   -0.00014
 48 O     0.00000    0.02151    1.99867
 49 Ru    0.00007   -0.01304   -2.39358
 50 Ru   -0.00001    0.00746    1.49360
 51 O    -1.21470    0.00175   -0.59245
 52 O     1.21470    0.00174   -0.59247
 53 O    -0.00006    0.01545   -0.21329
 54 O     0.00001    0.01238    0.37119
 55 Ru   -0.00016   -0.01353   -0.17864
 56 Ru    0.00024    0.06900    0.20287
 57 O    -0.86949   -0.00452    0.04406
 58 O     0.86965   -0.00447    0.04434
 59 O    -0.00026    0.02448   -0.11735
 60 O     0.00010   -0.01720   -0.04666
 61 Ru   -0.00043    0.02156    0.04553
 62 Ru    0.00162   -0.00011    0.00270
 63 O    -0.00270   -0.00294    0.00146
 64 O     0.00253   -0.00298    0.00116
 65 O     0.00080   -0.01624    0.02082
 66 O    -0.00109    0.00535   -0.00095
 67 Ru    0.00102   -0.00202    0.00651
 68 Ru   -0.00244    0.00138    0.03299
 69 O     0.00239   -0.01249   -0.00358
 70 O    -0.00288   -0.01244   -0.00332
 71 O    -0.00055   -0.00311   -0.01138
 72 N     0.00708   -0.18933   -0.00770
 73 N     0.04606   -0.29756    0.30682

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.213306    2.166502   23.066915    ( 0.0000,  0.0000,  0.0000)
  73 N      3.202833    3.028597   23.771439    ( 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  21:32:49  -4.11   +inf  -528.543048    3      1      
iter:   2  21:36:23  -3.14  -2.77  -530.932760    3      1      
iter:   3  21:39:57  -3.41  -1.93  -528.533032    3      1      
iter:   4  21:43:29  -4.08  -2.95  -528.518354    3      1      
iter:   5  21:46:49  -4.75  -3.70  -528.516941    2      1      
iter:   6  21:50:17  -5.11  -3.87  -528.515425    2      1      
iter:   7  21:53:42  -5.64  -4.35  -528.515268    2      1      
iter:   8  21:57:07  -6.00  -4.43  -528.515114    2      1      
iter:   9  22:00:33  -6.32  -4.59  -528.514981    2      1      
iter:  10  22:03:59  -6.75  -4.73  -528.514814    2      1      
iter:  11  22:07:22  -7.07  -4.55  -528.515411    2      1      
iter:  12  22:10:46  -7.09  -4.26  -528.514824    2      1      
iter:  13  22:14:12  -7.42  -4.66  -528.514976    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111225, -37.653329, 0.286373) |e|*Ang

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

Kinetic:       +327.116005
Potential:     -493.072251
External:        +0.000000
XC:            -377.793187
Entropy (-ST):   -1.821988
Local:          +16.145452
--------------------------
Free energy:   -529.425970
Extrapolated:  -528.514976

Fermi level: -5.57998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.61652    0.13119
  0   340     -5.56886    0.10494
  0   341     -5.56476    0.10267
  0   342     -5.55764    0.09875

  1   339     -5.69410    0.33685
  1   340     -5.61092    0.25633
  1   341     -5.58996    0.23330
  1   342     -5.55476    0.19435



Forces in eV/Ang:
  0 O    -0.00004   -0.01747    2.00357
  1 Ru   -0.00000   -0.00702   -2.37259
  2 Ru   -0.00001   -0.00922    1.49237
  3 O    -1.16030    0.00136   -0.56672
  4 O     1.16031    0.00136   -0.56674
  5 O     0.00003   -0.01634   -0.17534
  6 O    -0.00001   -0.01656    0.36778
  7 Ru   -0.00002    0.00079   -0.13316
  8 Ru   -0.00011   -0.02409    0.19438
  9 O    -0.78783    0.00331    0.06658
 10 O     0.78791    0.00323    0.06680
 11 O    -0.00032   -0.01274   -0.10159
 12 O     0.00065   -0.01106   -0.01993
 13 Ru    0.00112   -0.08054    0.02589
 14 Ru    0.00138    0.00141    0.01921
 15 O    -0.00524   -0.00165   -0.00276
 16 O     0.00583   -0.00167   -0.00256
 17 O    -0.00685   -0.09771    0.16790
 18 O    -0.00141   -0.00274   -0.00734
 19 Ru    0.00235   -0.01126    0.00245
 20 Ru    0.01581    0.22865   -0.25910
 21 O    -0.11542    0.13971    0.10663
 22 O     0.11800    0.14731    0.11247
 23 O     0.00414   -0.01219    0.01716
 24 O     0.00001   -0.00286    1.98117
 25 Ru    0.00001    0.01964   -2.40084
 26 Ru   -0.00001    0.00137    1.51766
 27 O    -1.21637   -0.00306   -0.59289
 28 O     1.21638   -0.00305   -0.59290
 29 O    -0.00003    0.00148   -0.25598
 30 O     0.00002    0.00320    0.36256
 31 Ru   -0.00000    0.01363   -0.16479
 32 Ru    0.00010   -0.05026    0.22230
 33 O    -0.85018   -0.00227    0.01801
 34 O     0.85023   -0.00227    0.01817
 35 O    -0.00027   -0.01474   -0.14065
 36 O    -0.00001   -0.00868   -0.02728
 37 Ru    0.00056    0.11477    0.01414
 38 Ru    0.00167   -0.00194    0.00711
 39 O    -0.00364    0.00402   -0.00723
 40 O     0.00416    0.00388   -0.00735
 41 O     0.00097   -0.03356   -0.00156
 42 O    -0.00110   -0.00268   -0.01046
 43 Ru    0.00509    0.01303   -0.05400
 44 Ru   -0.00482    0.13496    0.00259
 45 O     0.08553    0.00206   -0.31268
 46 O    -0.08005   -0.01008   -0.29814
 47 O     0.00046    0.00178   -0.00225
 48 O     0.00001    0.02162    1.99907
 49 Ru    0.00007   -0.01312   -2.39440
 50 Ru   -0.00001    0.00757    1.49380
 51 O    -1.21561    0.00174   -0.59188
 52 O     1.21561    0.00173   -0.59190
 53 O    -0.00005    0.01553   -0.21404
 54 O     0.00001    0.01241    0.37039
 55 Ru   -0.00018   -0.01360   -0.17903
 56 Ru    0.00020    0.06901    0.20279
 57 O    -0.86965   -0.00450    0.04389
 58 O     0.86985   -0.00445    0.04418
 59 O    -0.00027    0.02450   -0.11726
 60 O     0.00006   -0.01769   -0.04629
 61 Ru   -0.00051    0.02149    0.04531
 62 Ru    0.00165   -0.00003    0.00254
 63 O    -0.00274   -0.00295    0.00180
 64 O     0.00257   -0.00299    0.00153
 65 O     0.00080   -0.01624    0.02131
 66 O    -0.00122    0.00549   -0.00069
 67 Ru    0.00144   -0.00193    0.00493
 68 Ru   -0.00242    0.00226    0.02953
 69 O     0.00219   -0.01233   -0.00521
 70 O    -0.00267   -0.01225   -0.00482
 71 O    -0.00061   -0.00308   -0.01329
 72 N    -0.00431   -0.22255   -0.02431
 73 N     0.01669   -0.28516    0.34318

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.214236    2.168701   23.063923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.206668    3.027750   23.771008    ( 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  22:26:38  -4.10   +inf  -528.526891    3      1      
iter:   2  22:30:03  -3.40  -2.90  -529.928552    3      1      
iter:   3  22:33:31  -3.58  -2.04  -528.520111    3      1      
iter:   4  22:36:58  -4.25  -3.23  -528.516189    3      1      
iter:   5  22:40:26  -4.86  -3.98  -528.515583    2      1      
iter:   6  22:43:53  -5.24  -4.18  -528.514693    2      1      
iter:   7  22:47:20  -5.72  -4.18  -528.514749    2      1      
iter:   8  22:50:45  -5.89  -4.30  -528.514672    2      1      
iter:   9  22:54:12  -6.30  -4.62  -528.514518    2      1      
iter:  10  22:57:38  -6.75  -4.58  -528.514556    2      1      
iter:  11  23:01:02  -6.89  -4.63  -528.515437    2      1      
iter:  12  23:04:28  -7.16  -4.09  -528.514743    2      1      
iter:  13  23:07:54  -7.62  -4.79  -528.514793    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111360, -37.653261, 0.285943) |e|*Ang

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

Kinetic:       +327.298779
Potential:     -493.218989
External:        +0.000000
XC:            -377.829819
Entropy (-ST):   -1.821790
Local:          +16.146132
--------------------------
Free energy:   -529.425688
Extrapolated:  -528.514793

Fermi level: -5.58023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.61688    0.13125
  0   340     -5.56913    0.10495
  0   341     -5.56508    0.10271
  0   342     -5.55765    0.09862

  1   339     -5.69427    0.33678
  1   340     -5.61127    0.25644
  1   341     -5.59019    0.23328
  1   342     -5.55506    0.19440



Forces in eV/Ang:
  0 O    -0.00004   -0.01760    2.00447
  1 Ru    0.00000   -0.00758   -2.37150
  2 Ru   -0.00001   -0.00937    1.49195
  3 O    -1.15968    0.00113   -0.56691
  4 O     1.15969    0.00113   -0.56692
  5 O     0.00002   -0.01646   -0.17499
  6 O     0.00000   -0.01661    0.36807
  7 Ru   -0.00002    0.00046   -0.13327
  8 Ru   -0.00010   -0.02412    0.19449
  9 O    -0.78768    0.00315    0.06644
 10 O     0.78775    0.00308    0.06666
 11 O    -0.00032   -0.01276   -0.10178
 12 O     0.00063   -0.01110   -0.02038
 13 Ru    0.00101   -0.07906    0.02590
 14 Ru    0.00140    0.00148    0.01959
 15 O    -0.00509   -0.00170   -0.00291
 16 O     0.00565   -0.00172   -0.00271
 17 O    -0.00647   -0.10206    0.16696
 18 O    -0.00140   -0.00267   -0.00776
 19 Ru    0.00177   -0.01153    0.00221
 20 Ru    0.01635    0.23789   -0.26251
 21 O    -0.11520    0.13951    0.10661
 22 O     0.11794    0.14632    0.11140
 23 O     0.00229   -0.01269    0.01667
 24 O     0.00001   -0.00234    1.98204
 25 Ru    0.00001    0.02002   -2.39953
 26 Ru   -0.00000    0.00190    1.51737
 27 O    -1.21576   -0.00287   -0.59309
 28 O     1.21577   -0.00286   -0.59310
 29 O    -0.00003    0.00183   -0.25568
 30 O     0.00002    0.00335    0.36257
 31 Ru   -0.00000    0.01386   -0.16476
 32 Ru    0.00010   -0.04995    0.22219
 33 O    -0.85005   -0.00216    0.01791
 34 O     0.85010   -0.00215    0.01808
 35 O    -0.00027   -0.01467   -0.14081
 36 O     0.00001   -0.00876   -0.02710
 37 Ru    0.00056    0.11477    0.01476
 38 Ru    0.00168   -0.00196    0.00739
 39 O    -0.00369    0.00414   -0.00735
 40 O     0.00417    0.00400   -0.00747
 41 O     0.00088   -0.03358   -0.00080
 42 O    -0.00103   -0.00259   -0.01089
 43 Ru    0.00374    0.01319   -0.05580
 44 Ru   -0.00428    0.13624   -0.00267
 45 O     0.08977    0.00416   -0.31880
 46 O    -0.08365   -0.00721   -0.30489
 47 O     0.00003    0.00220   -0.00204
 48 O     0.00001    0.02125    1.99997
 49 Ru    0.00007   -0.01296   -2.39380
 50 Ru   -0.00001    0.00718    1.49352
 51 O    -1.21494    0.00180   -0.59204
 52 O     1.21494    0.00179   -0.59206
 53 O    -0.00005    0.01527   -0.21379
 54 O     0.00001    0.01231    0.37034
 55 Ru   -0.00018   -0.01352   -0.17924
 56 Ru    0.00020    0.06876    0.20277
 57 O    -0.86955   -0.00447    0.04368
 58 O     0.86974   -0.00443    0.04397
 59 O    -0.00027    0.02446   -0.11747
 60 O     0.00009   -0.01842   -0.04607
 61 Ru   -0.00050    0.02136    0.04539
 62 Ru    0.00166   -0.00012    0.00279
 63 O    -0.00262   -0.00297    0.00168
 64 O     0.00244   -0.00299    0.00140
 65 O     0.00080   -0.01614    0.02128
 66 O    -0.00118    0.00535   -0.00108
 67 Ru    0.00127   -0.00186    0.00535
 68 Ru   -0.00239    0.00220    0.02695
 69 O     0.00201   -0.01222   -0.00551
 70 O    -0.00256   -0.01213   -0.00514
 71 O    -0.00068   -0.00324   -0.01302
 72 N     0.02904   -0.28146   -0.10828
 73 N     0.02777   -0.21708    0.38719

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.219872    2.174788   23.053750    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219457    3.026222   23.770119    ( 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  23:20:50  -3.14   +inf  -528.561970    3      1      
iter:   2  23:24:17  -2.90  -2.66  -532.387520    2      1      
iter:   3  23:27:43  -3.16  -1.82  -528.535285    3      1      
iter:   4  23:31:10  -3.81  -2.97  -528.519892    3      1      
iter:   5  23:34:37  -4.52  -3.54  -528.517753    3      1      
iter:   6  23:38:01  -4.78  -3.65  -528.515174    2      1      
iter:   7  23:41:26  -5.25  -4.05  -528.515270    2      1      
iter:   8  23:44:52  -5.27  -4.07  -528.514894    2      1      
iter:   9  23:48:18  -5.44  -4.14  -528.514314    2      1      
iter:  10  23:51:44  -5.98  -4.39  -528.514034    2      1      
iter:  11  23:55:10  -6.50  -4.19  -528.515100    2      1      
iter:  12  23:58:36  -6.55  -4.10  -528.514456    2      1      
iter:  13  00:01:59  -6.85  -4.31  -528.514766    2      1      
iter:  14  00:05:12  -6.92  -4.31  -528.514531    2      1      
iter:  15  00:08:26  -7.35  -4.74  -528.514707    2      1      
iter:  16  00:11:33  -7.26  -4.44  -528.514240    2      1      
iter:  17  00:14:35  -7.52  -4.52  -528.514345    2      1      

Converged after 17 iterations.

Dipole moment: (-54.110845, -37.650790, 0.281938) |e|*Ang

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

Kinetic:       +327.295231
Potential:     -493.195898
External:        +0.000000
XC:            -377.847761
Entropy (-ST):   -1.822170
Local:          +16.145167
--------------------------
Free energy:   -529.425430
Extrapolated:  -528.514345

Fermi level: -5.58458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62151    0.13140
  0   340     -5.57325    0.10482
  0   341     -5.56913    0.10255
  0   342     -5.56198    0.09861

  1   339     -5.69879    0.33691
  1   340     -5.61502    0.25578
  1   341     -5.59459    0.23333
  1   342     -5.55896    0.19391



Forces in eV/Ang:
  0 O    -0.00004   -0.01747    2.00106
  1 Ru   -0.00000   -0.00740   -2.37547
  2 Ru   -0.00001   -0.00928    1.49413
  3 O    -1.16044    0.00125   -0.56712
  4 O     1.16046    0.00125   -0.56713
  5 O     0.00003   -0.01637   -0.17476
  6 O     0.00001   -0.01658    0.36774
  7 Ru   -0.00001    0.00057   -0.13494
  8 Ru   -0.00011   -0.02395    0.19253
  9 O    -0.78789    0.00315    0.06610
 10 O     0.78795    0.00308    0.06632
 11 O    -0.00030   -0.01274   -0.10202
 12 O     0.00062   -0.01111   -0.02131
 13 Ru    0.00126   -0.07532    0.02282
 14 Ru    0.00135    0.00151    0.01855
 15 O    -0.00459   -0.00160   -0.00314
 16 O     0.00506   -0.00161   -0.00286
 17 O    -0.00775   -0.11511    0.15744
 18 O    -0.00175   -0.00293   -0.00696
 19 Ru    0.00208   -0.01173    0.00291
 20 Ru    0.01863    0.26692   -0.25024
 21 O    -0.11258    0.13695    0.10650
 22 O     0.11547    0.14401    0.11268
 23 O     0.00270   -0.01229    0.01608
 24 O     0.00001   -0.00262    1.97859
 25 Ru    0.00000    0.01985   -2.40357
 26 Ru   -0.00000    0.00159    1.51948
 27 O    -1.21652   -0.00296   -0.59329
 28 O     1.21654   -0.00295   -0.59329
 29 O    -0.00002    0.00149   -0.25533
 30 O     0.00002    0.00328    0.36240
 31 Ru    0.00000    0.01376   -0.16648
 32 Ru    0.00005   -0.04999    0.21999
 33 O    -0.85038   -0.00217    0.01758
 34 O     0.85042   -0.00216    0.01775
 35 O    -0.00027   -0.01465   -0.14097
 36 O    -0.00003   -0.01006   -0.02630
 37 Ru    0.00100    0.11540    0.01302
 38 Ru    0.00174   -0.00174    0.00652
 39 O    -0.00376    0.00415   -0.00784
 40 O     0.00417    0.00399   -0.00788
 41 O     0.00085   -0.03312   -0.00249
 42 O    -0.00123   -0.00198   -0.01018
 43 Ru    0.00483    0.01316   -0.05473
 44 Ru   -0.00457    0.13547    0.00184
 45 O     0.10370    0.01656   -0.33720
 46 O    -0.09361    0.00160   -0.31089
 47 O    -0.00007    0.00097   -0.00341
 48 O     0.00001    0.02143    1.99650
 49 Ru    0.00007   -0.01298   -2.39754
 50 Ru   -0.00001    0.00739    1.49560
 51 O    -1.21568    0.00176   -0.59223
 52 O     1.21569    0.00175   -0.59225
 53 O    -0.00004    0.01547   -0.21342
 54 O     0.00002    0.01233    0.37024
 55 Ru   -0.00020   -0.01356   -0.18091
 56 Ru    0.00017    0.06868    0.20098
 57 O    -0.86979   -0.00449    0.04338
 58 O     0.87001   -0.00444    0.04367
 59 O    -0.00026    0.02451   -0.11765
 60 O     0.00007   -0.01954   -0.04541
 61 Ru   -0.00058    0.02111    0.04364
 62 Ru    0.00171   -0.00045    0.00211
 63 O    -0.00230   -0.00303    0.00150
 64 O     0.00212   -0.00304    0.00124
 65 O     0.00080   -0.01612    0.01883
 66 O    -0.00130    0.00519   -0.00021
 67 Ru    0.00136   -0.00193    0.00387
 68 Ru   -0.00224    0.00286    0.03072
 69 O     0.00183   -0.01200   -0.00662
 70 O    -0.00240   -0.01173   -0.00617
 71 O    -0.00095   -0.00300   -0.01500
 72 N    -0.02959   -0.36394   -0.11054
 73 N    -0.07037   -0.22082    0.41261

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.216781    2.172966   23.057137    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214823    3.027540   23.770790    ( 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  00:27:29  -3.94   +inf  -528.609388    3      1      
iter:   2  00:30:42  -2.91  -2.63  -533.312717    3      1      
iter:   3  00:33:55  -3.16  -1.74  -528.517442    3      1      
iter:   4  00:37:08  -3.91  -3.32  -528.516740    3      1      
iter:   5  00:40:21  -4.53  -3.53  -528.514502    3      1      
iter:   6  00:43:34  -5.01  -3.92  -528.514757    2      1      
iter:   7  00:46:46  -5.24  -4.19  -528.515125    2      1      
iter:   8  00:49:59  -6.05  -4.20  -528.513777    2      1      
iter:   9  00:53:12  -5.91  -3.85  -528.515022    2      1      
iter:  10  00:56:25  -6.25  -4.19  -528.514867    2      1      
iter:  11  00:59:38  -6.60  -4.24  -528.514228    2      1      
iter:  12  01:02:52  -7.14  -4.66  -528.514286    2      1      
iter:  13  01:06:05  -7.32  -4.75  -528.514308    2      1      
iter:  14  01:09:18  -7.39  -4.97  -528.514249    2      1      
iter:  15  01:12:31  -7.50  -4.89  -528.514428    2      1      

Converged after 15 iterations.

Dipole moment: (-54.111565, -37.651162, 0.282375) |e|*Ang

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

Kinetic:       +327.152710
Potential:     -493.089017
External:        +0.000000
XC:            -377.815415
Entropy (-ST):   -1.821818
Local:          +16.148203
--------------------------
Free energy:   -529.425337
Extrapolated:  -528.514428

Fermi level: -5.58352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62041    0.13138
  0   340     -5.57236    0.10492
  0   341     -5.56826    0.10265
  0   342     -5.56071    0.09849

  1   339     -5.69749    0.33672
  1   340     -5.61445    0.25631
  1   341     -5.59349    0.23329
  1   342     -5.55827    0.19432



Forces in eV/Ang:
  0 O    -0.00004   -0.01757    2.00373
  1 Ru    0.00001   -0.00737   -2.37140
  2 Ru   -0.00001   -0.00939    1.49360
  3 O    -1.15959    0.00123   -0.56672
  4 O     1.15960    0.00123   -0.56674
  5 O     0.00002   -0.01645   -0.17469
  6 O     0.00001   -0.01664    0.36894
  7 Ru   -0.00002    0.00059   -0.13223
  8 Ru   -0.00008   -0.02407    0.19493
  9 O    -0.78763    0.00317    0.06664
 10 O     0.78770    0.00310    0.06686
 11 O    -0.00033   -0.01278   -0.10135
 12 O     0.00063   -0.01114   -0.02033
 13 Ru    0.00105   -0.07608    0.02524
 14 Ru    0.00139    0.00152    0.01941
 15 O    -0.00487   -0.00167   -0.00298
 16 O     0.00538   -0.00167   -0.00277
 17 O    -0.00663   -0.11080    0.16071
 18 O    -0.00131   -0.00280   -0.00744
 19 Ru    0.00159   -0.01155    0.00440
 20 Ru    0.01890    0.26234   -0.24091
 21 O    -0.11370    0.13759    0.10639
 22 O     0.11639    0.14449    0.11117
 23 O     0.00095   -0.01223    0.01717
 24 O     0.00001   -0.00257    1.98131
 25 Ru    0.00001    0.01972   -2.39940
 26 Ru   -0.00000    0.00164    1.51900
 27 O    -1.21568   -0.00300   -0.59292
 28 O     1.21569   -0.00299   -0.59292
 29 O    -0.00003    0.00157   -0.25529
 30 O     0.00001    0.00331    0.36358
 31 Ru   -0.00001    0.01366   -0.16364
 32 Ru    0.00009   -0.05000    0.22263
 33 O    -0.85007   -0.00219    0.01802
 34 O     0.85012   -0.00218    0.01820
 35 O    -0.00027   -0.01466   -0.14033
 36 O    -0.00002   -0.00938   -0.02598
 37 Ru    0.00075    0.11479    0.01469
 38 Ru    0.00169   -0.00198    0.00731
 39 O    -0.00401    0.00410   -0.00759
 40 O     0.00445    0.00394   -0.00774
 41 O     0.00072   -0.03325   -0.00098
 42 O    -0.00098   -0.00226   -0.01055
 43 Ru    0.00271    0.01259   -0.05100
 44 Ru   -0.00362    0.13330    0.00398
 45 O     0.09649    0.01076   -0.32501
 46 O    -0.08929   -0.00150   -0.30867
 47 O    -0.00047    0.00138   -0.00197
 48 O     0.00001    0.02147    1.99923
 49 Ru    0.00007   -0.01288   -2.39337
 50 Ru   -0.00001    0.00745    1.49517
 51 O    -1.21488    0.00182   -0.59186
 52 O     1.21489    0.00181   -0.59188
 53 O    -0.00005    0.01549   -0.21340
 54 O     0.00001    0.01236    0.37136
 55 Ru   -0.00018   -0.01347   -0.17806
 56 Ru    0.00020    0.06880    0.20354
 57 O    -0.86952   -0.00448    0.04388
 58 O     0.86971   -0.00443    0.04415
 59 O    -0.00027    0.02452   -0.11696
 60 O     0.00007   -0.01929   -0.04519
 61 Ru   -0.00047    0.02125    0.04535
 62 Ru    0.00166   -0.00019    0.00279
 63 O    -0.00256   -0.00294    0.00157
 64 O     0.00238   -0.00296    0.00127
 65 O     0.00080   -0.01594    0.02033
 66 O    -0.00117    0.00528   -0.00053
 67 Ru    0.00108   -0.00175    0.00641
 68 Ru   -0.00231    0.00268    0.02773
 69 O     0.00166   -0.01208   -0.00675
 70 O    -0.00218   -0.01202   -0.00642
 71 O    -0.00072   -0.00313   -0.01362
 72 N     0.06837   -0.24791   -0.11188
 73 N     0.00755   -0.26023    0.33057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.215473    2.173542   23.056016    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214511    3.028475   23.770969    ( 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  01:27:49  -4.62   +inf  -528.557975    3      1      
iter:   2  01:31:02  -2.98  -2.68  -532.204022    2      1      
iter:   3  01:34:16  -3.21  -1.83  -528.529533    3      1      
iter:   4  01:37:29  -3.90  -3.07  -528.518997    3      1      
iter:   5  01:40:41  -4.68  -3.58  -528.517597    3      1      
iter:   6  01:43:55  -4.97  -3.64  -528.515298    2      1      
iter:   7  01:47:08  -5.41  -4.12  -528.514818    2      1      
iter:   8  01:50:21  -5.75  -4.26  -528.514518    2      1      
iter:   9  01:53:34  -6.11  -4.31  -528.514037    2      1      
iter:  10  01:56:47  -6.59  -4.64  -528.514309    2      1      
iter:  11  01:59:59  -6.90  -4.46  -528.514325    2      1      
iter:  12  02:03:12  -6.92  -4.42  -528.513873    2      1      
iter:  13  02:06:22  -7.30  -4.56  -528.514049    2      1      
iter:  14  02:09:35  -7.56  -5.01  -528.514032    2      1      

Converged after 14 iterations.

Dipole moment: (-54.111640, -37.650741, 0.281267) |e|*Ang

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

Kinetic:       +326.957477
Potential:     -492.927867
External:        +0.000000
XC:            -377.778253
Entropy (-ST):   -1.821915
Local:          +16.145568
--------------------------
Free energy:   -529.424990
Extrapolated:  -528.514032

Fermi level: -5.58490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62181    0.13139
  0   340     -5.57371    0.10490
  0   341     -5.56962    0.10264
  0   342     -5.56212    0.09851

  1   339     -5.69894    0.33678
  1   340     -5.61566    0.25613
  1   341     -5.59487    0.23329
  1   342     -5.55953    0.19418



Forces in eV/Ang:
  0 O    -0.00004   -0.01756    2.00283
  1 Ru    0.00002   -0.00750   -2.37370
  2 Ru   -0.00001   -0.00938    1.49261
  3 O    -1.16029    0.00119   -0.56700
  4 O     1.16030    0.00120   -0.56702
  5 O     0.00001   -0.01643   -0.17509
  6 O     0.00001   -0.01662    0.36771
  7 Ru   -0.00002    0.00043   -0.13405
  8 Ru   -0.00007   -0.02408    0.19373
  9 O    -0.78780    0.00312    0.06627
 10 O     0.78787    0.00306    0.06650
 11 O    -0.00032   -0.01276   -0.10183
 12 O     0.00060   -0.01111   -0.02061
 13 Ru    0.00089   -0.07664    0.02344
 14 Ru    0.00140    0.00149    0.01906
 15 O    -0.00461   -0.00172   -0.00294
 16 O     0.00516   -0.00171   -0.00269
 17 O    -0.00554   -0.11164    0.15580
 18 O    -0.00150   -0.00287   -0.00786
 19 Ru    0.00146   -0.01159    0.00523
 20 Ru    0.01483    0.26770   -0.23214
 21 O    -0.11318    0.13755    0.10854
 22 O     0.11611    0.14377    0.11270
 23 O     0.00064   -0.01168    0.01789
 24 O     0.00000   -0.00249    1.98040
 25 Ru    0.00002    0.01986   -2.40168
 26 Ru   -0.00000    0.00177    1.51803
 27 O    -1.21637   -0.00294   -0.59318
 28 O     1.21638   -0.00293   -0.59319
 29 O    -0.00004    0.00164   -0.25569
 30 O     0.00001    0.00331    0.36235
 31 Ru   -0.00001    0.01383   -0.16559
 32 Ru    0.00010   -0.04986    0.22140
 33 O    -0.85024   -0.00216    0.01772
 34 O     0.85029   -0.00214    0.01791
 35 O    -0.00026   -0.01459   -0.14074
 36 O    -0.00000   -0.00944   -0.02629
 37 Ru    0.00065    0.11524    0.01321
 38 Ru    0.00169   -0.00168    0.00697
 39 O    -0.00373    0.00418   -0.00755
 40 O     0.00421    0.00401   -0.00766
 41 O     0.00072   -0.03305   -0.00171
 42 O    -0.00105   -0.00186   -0.01101
 43 Ru    0.00252    0.01265   -0.04911
 44 Ru   -0.00356    0.13250    0.00879
 45 O     0.09776    0.01177   -0.32454
 46 O    -0.09062    0.00071   -0.31013
 47 O    -0.00059    0.00090   -0.00181
 48 O     0.00001    0.02139    1.99828
 49 Ru    0.00006   -0.01289   -2.39579
 50 Ru   -0.00001    0.00732    1.49419
 51 O    -1.21555    0.00180   -0.59212
 52 O     1.21555    0.00179   -0.59214
 53 O    -0.00006    0.01540   -0.21380
 54 O     0.00001    0.01235    0.37013
 55 Ru   -0.00017   -0.01348   -0.17995
 56 Ru    0.00021    0.06866    0.20229
 57 O    -0.86969   -0.00446    0.04357
 58 O     0.86987   -0.00441    0.04385
 59 O    -0.00026    0.02445   -0.11740
 60 O     0.00010   -0.01960   -0.04574
 61 Ru   -0.00046    0.02125    0.04412
 62 Ru    0.00166   -0.00046    0.00248
 63 O    -0.00241   -0.00296    0.00177
 64 O     0.00222   -0.00297    0.00149
 65 O     0.00081   -0.01606    0.01991
 66 O    -0.00119    0.00501   -0.00095
 67 Ru    0.00099   -0.00179    0.00684
 68 Ru   -0.00237    0.00261    0.03083
 69 O     0.00158   -0.01227   -0.00562
 70 O    -0.00205   -0.01209   -0.00534
 71 O    -0.00081   -0.00314   -0.01357
 72 N     0.04684   -0.17334   -0.05805
 73 N    -0.00754   -0.35545    0.25836

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.212651    2.175311   23.050543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214726    3.028869   23.769900    ( 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  02:28:37  -4.06   +inf  -528.513190    3      1      
iter:   2  02:31:52  -4.04  -3.24  -528.832754    3      1      
iter:   3  02:35:05  -4.21  -2.37  -528.513287    2      1      
iter:   4  02:38:19  -4.94  -3.55  -528.513670    3      1      
iter:   5  02:41:32  -5.56  -4.09  -528.514303    3      1      
iter:   6  02:44:45  -5.58  -3.94  -528.513634    3      1      
iter:   7  02:47:58  -5.65  -4.13  -528.513727    3      1      
iter:   8  02:51:11  -6.20  -4.19  -528.513660    2      1      
iter:   9  02:54:24  -6.45  -4.21  -528.512686    2      1      
iter:  10  02:57:37  -6.79  -4.08  -528.513118    2      1      
iter:  11  03:00:50  -7.32  -4.59  -528.513422    2      1      
iter:  12  03:04:03  -7.04  -4.52  -528.513006    2      1      
iter:  13  03:07:16  -7.10  -4.53  -528.513009    2      1      
iter:  14  03:10:28  -7.19  -4.48  -528.513125    2      1      
iter:  15  03:13:39  -7.44  -4.80  -528.513252    2      1      

Converged after 15 iterations.

Dipole moment: (-54.112052, -37.647833, 0.277219) |e|*Ang

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

Kinetic:       +326.756484
Potential:     -492.763901
External:        +0.000000
XC:            -377.739895
Entropy (-ST):   -1.821922
Local:          +16.145020
--------------------------
Free energy:   -529.424213
Extrapolated:  -528.513252

Fermi level: -5.58851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62562    0.13150
  0   340     -5.57742    0.10495
  0   341     -5.57325    0.10265
  0   342     -5.56545    0.09836

  1   339     -5.70249    0.33673
  1   340     -5.61928    0.25614
  1   341     -5.59852    0.23334
  1   342     -5.56319    0.19423



Forces in eV/Ang:
  0 O    -0.00004   -0.01742    2.00273
  1 Ru    0.00004   -0.00703   -2.37374
  2 Ru   -0.00002   -0.00924    1.49257
  3 O    -1.15959    0.00142   -0.56717
  4 O     1.15959    0.00142   -0.56719
  5 O    -0.00000   -0.01629   -0.17485
  6 O     0.00002   -0.01660    0.36795
  7 Ru   -0.00002    0.00075   -0.13293
  8 Ru   -0.00001   -0.02402    0.19455
  9 O    -0.78747    0.00319    0.06660
 10 O     0.78754    0.00312    0.06684
 11 O    -0.00034   -0.01275   -0.10140
 12 O     0.00059   -0.01115   -0.02048
 13 Ru    0.00066   -0.07436    0.02370
 14 Ru    0.00141    0.00155    0.01953
 15 O    -0.00448   -0.00161   -0.00263
 16 O     0.00508   -0.00157   -0.00237
 17 O    -0.00371   -0.11570    0.15216
 18 O    -0.00138   -0.00293   -0.00790
 19 Ru    0.00160   -0.01091    0.00604
 20 Ru    0.00812    0.27698   -0.22817
 21 O    -0.11222    0.13588    0.10601
 22 O     0.11501    0.14169    0.10933
 23 O     0.00077   -0.01277    0.01378
 24 O    -0.00001   -0.00294    1.98038
 25 Ru    0.00004    0.01950   -2.40191
 26 Ru   -0.00000    0.00123    1.51794
 27 O    -1.21565   -0.00310   -0.59336
 28 O     1.21566   -0.00309   -0.59337
 29 O    -0.00004    0.00123   -0.25540
 30 O     0.00001    0.00322    0.36277
 31 Ru   -0.00002    0.01357   -0.16446
 32 Ru    0.00014   -0.05001    0.22214
 33 O    -0.84996   -0.00221    0.01801
 34 O     0.85002   -0.00219    0.01821
 35 O    -0.00025   -0.01463   -0.14028
 36 O    -0.00003   -0.00981   -0.02551
 37 Ru    0.00056    0.11438    0.01392
 38 Ru    0.00164   -0.00196    0.00718
 39 O    -0.00377    0.00412   -0.00733
 40 O     0.00429    0.00391   -0.00744
 41 O     0.00067   -0.03325   -0.00052
 42 O    -0.00103   -0.00205   -0.01110
 43 Ru    0.00222    0.01206   -0.04986
 44 Ru   -0.00335    0.13178    0.00379
 45 O     0.10456    0.01649   -0.33543
 46 O    -0.09897    0.00769   -0.32459
 47 O    -0.00024    0.00143   -0.00503
 48 O     0.00000    0.02169    1.99833
 49 Ru    0.00005   -0.01301   -2.39547
 50 Ru   -0.00001    0.00771    1.49405
 51 O    -1.21489    0.00172   -0.59232
 52 O     1.21489    0.00171   -0.59234
 53 O    -0.00007    0.01565   -0.21346
 54 O     0.00001    0.01240    0.37066
 55 Ru   -0.00013   -0.01355   -0.17877
 56 Ru    0.00025    0.06878    0.20325
 57 O    -0.86943   -0.00450    0.04387
 58 O     0.86957   -0.00444    0.04414
 59 O    -0.00025    0.02449   -0.11697
 60 O     0.00009   -0.02006   -0.04498
 61 Ru   -0.00034    0.02131    0.04460
 62 Ru    0.00160   -0.00026    0.00278
 63 O    -0.00230   -0.00298    0.00202
 64 O     0.00212   -0.00298    0.00173
 65 O     0.00085   -0.01606    0.02039
 66 O    -0.00122    0.00534   -0.00100
 67 Ru    0.00090   -0.00195    0.00661
 68 Ru   -0.00247    0.00382    0.02714
 69 O     0.00115   -0.01197   -0.00721
 70 O    -0.00158   -0.01188   -0.00689
 71 O    -0.00066   -0.00295   -0.01595
 72 N     0.02946   -0.01177    0.10488
 73 N    -0.00567   -0.53832    0.11808

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.212104    2.176760   23.046619    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215801    3.027800   23.768337    ( 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  03:34:46  -4.32   +inf  -528.513514    3      1      
iter:   2  03:37:59  -5.02  -3.91  -528.512596    3      1      
iter:   3  03:41:14  -5.42  -3.73  -528.515456    3      1      
iter:   4  03:44:28  -5.77  -3.67  -528.512437    2      1      
iter:   5  03:47:41  -6.12  -3.92  -528.512901    2      1      
iter:   6  03:50:54  -6.04  -4.36  -528.512967    2      1      
iter:   7  03:54:09  -6.08  -4.59  -528.512917    2      1      
iter:   8  03:57:24  -6.68  -4.55  -528.512966    2      1      
iter:   9  04:00:38  -7.04  -4.64  -528.513324    2      1      
iter:  10  04:03:53  -7.56  -4.51  -528.513014    2      1      

Converged after 10 iterations.

Dipole moment: (-54.112130, -37.647062, 0.276151) |e|*Ang

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

Kinetic:       +326.888421
Potential:     -492.864682
External:        +0.000000
XC:            -377.769694
Entropy (-ST):   -1.822049
Local:          +16.143965
--------------------------
Free energy:   -529.424039
Extrapolated:  -528.513014

Fermi level: -5.58952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62675    0.13156
  0   340     -5.57830    0.10488
  0   341     -5.57410    0.10256
  0   342     -5.56642    0.09833

  1   339     -5.70347    0.33671
  1   340     -5.62015    0.25599
  1   341     -5.59955    0.23335
  1   342     -5.56401    0.19403



Forces in eV/Ang:
  0 O    -0.00004   -0.01741    2.00233
  1 Ru    0.00004   -0.00701   -2.37440
  2 Ru   -0.00002   -0.00925    1.49293
  3 O    -1.15970    0.00140   -0.56729
  4 O     1.15970    0.00140   -0.56730
  5 O    -0.00001   -0.01631   -0.17482
  6 O     0.00002   -0.01660    0.36781
  7 Ru   -0.00002    0.00076   -0.13314
  8 Ru    0.00001   -0.02404    0.19436
  9 O    -0.78757    0.00315    0.06630
 10 O     0.78764    0.00309    0.06653
 11 O    -0.00033   -0.01277   -0.10155
 12 O     0.00057   -0.01116   -0.02109
 13 Ru    0.00055   -0.07252    0.02254
 14 Ru    0.00143    0.00159    0.01874
 15 O    -0.00436   -0.00157   -0.00340
 16 O     0.00498   -0.00152   -0.00312
 17 O    -0.00289   -0.11974    0.14655
 18 O    -0.00145   -0.00294   -0.00756
 19 Ru    0.00177   -0.01106    0.00364
 20 Ru    0.00469    0.28420   -0.22963
 21 O    -0.11200    0.13553    0.10587
 22 O     0.11484    0.14124    0.10913
 23 O     0.00114   -0.01367    0.01200
 24 O    -0.00001   -0.00297    1.98000
 25 Ru    0.00004    0.01945   -2.40256
 26 Ru   -0.00000    0.00120    1.51829
 27 O    -1.21577   -0.00309   -0.59345
 28 O     1.21578   -0.00309   -0.59346
 29 O    -0.00005    0.00115   -0.25537
 30 O     0.00001    0.00323    0.36269
 31 Ru   -0.00002    0.01353   -0.16464
 32 Ru    0.00015   -0.04990    0.22192
 33 O    -0.85009   -0.00220    0.01771
 34 O     0.85014   -0.00217    0.01791
 35 O    -0.00024   -0.01460   -0.14041
 36 O    -0.00001   -0.00976   -0.02578
 37 Ru    0.00054    0.11372    0.01336
 38 Ru    0.00163   -0.00194    0.00638
 39 O    -0.00383    0.00411   -0.00809
 40 O     0.00436    0.00390   -0.00819
 41 O     0.00066   -0.03338   -0.00089
 42 O    -0.00105   -0.00196   -0.01084
 43 Ru    0.00237    0.01218   -0.05548
 44 Ru   -0.00332    0.13337   -0.00066
 45 O     0.10989    0.01864   -0.34530
 46 O    -0.10419    0.01002   -0.33395
 47 O    -0.00017    0.00187   -0.00627
 48 O     0.00000    0.02173    1.99794
 49 Ru    0.00005   -0.01297   -2.39597
 50 Ru   -0.00001    0.00776    1.49445
 51 O    -1.21500    0.00175   -0.59244
 52 O     1.21500    0.00174   -0.59245
 53 O    -0.00008    0.01572   -0.21348
 54 O     0.00001    0.01240    0.37056
 55 Ru   -0.00012   -0.01352   -0.17898
 56 Ru    0.00026    0.06870    0.20317
 57 O    -0.86955   -0.00448    0.04358
 58 O     0.86968   -0.00443    0.04385
 59 O    -0.00024    0.02450   -0.11711
 60 O     0.00013   -0.02102   -0.04533
 61 Ru   -0.00032    0.02125    0.04349
 62 Ru    0.00159   -0.00033    0.00198
 63 O    -0.00224   -0.00299    0.00132
 64 O     0.00205   -0.00299    0.00103
 65 O     0.00087   -0.01595    0.01923
 66 O    -0.00125    0.00528   -0.00076
 67 Ru    0.00088   -0.00190    0.00402
 68 Ru   -0.00252    0.00419    0.02677
 69 O     0.00118   -0.01183   -0.00707
 70 O    -0.00160   -0.01172   -0.00675
 71 O    -0.00066   -0.00272   -0.01642
 72 N     0.00752   -0.01529    0.09801
 73 N    -0.00897   -0.47616    0.13766

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.211529    2.179887   23.040303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217569    3.025397   23.765480    ( 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  04:41:03  -3.75   +inf  -528.620047    3      1      
iter:   2  04:44:16  -2.85  -2.63  -533.526137    3      1      
iter:   3  04:47:31  -3.12  -1.73  -528.551303    3      1      
iter:   4  04:50:43  -3.69  -2.78  -528.513944    3      1      
iter:   5  04:53:57  -4.42  -3.58  -528.512393    3      1      
iter:   6  04:57:13  -4.82  -3.60  -528.512661    2      1      
iter:   7  05:00:27  -5.15  -3.90  -528.512097    3      1      
iter:   8  05:03:42  -5.24  -3.97  -528.512254    3      1      
iter:   9  05:06:58  -5.66  -4.20  -528.512324    2      1      
iter:  10  05:10:12  -6.25  -4.43  -528.512306    2      1      
iter:  11  05:13:27  -6.48  -4.35  -528.511965    2      1      
iter:  12  05:16:42  -6.60  -4.27  -528.512627    2      1      
iter:  13  05:19:55  -7.18  -4.35  -528.512322    2      1      
iter:  14  05:22:59  -7.19  -4.79  -528.512319    2      1      
iter:  15  05:26:00  -7.04  -4.69  -528.512313    2      1      
iter:  16  05:29:02  -7.12  -4.89  -528.512283    2      1      
iter:  17  05:32:05  -7.60  -4.88  -528.512244    2      1      

Converged after 17 iterations.

Dipole moment: (-54.112255, -37.646777, 0.274739) |e|*Ang

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

Kinetic:       +327.217433
Potential:     -493.117353
External:        +0.000000
XC:            -377.847344
Entropy (-ST):   -1.821903
Local:          +16.145972
--------------------------
Free energy:   -529.423195
Extrapolated:  -528.512244

Fermi level: -5.59092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62828    0.13163
  0   340     -5.57981    0.10494
  0   341     -5.57566    0.10265
  0   342     -5.56737    0.09809

  1   339     -5.70484    0.33668
  1   340     -5.62156    0.25600
  1   341     -5.60096    0.23337
  1   342     -5.56554    0.19417



Forces in eV/Ang:
  0 O    -0.00004   -0.01737    2.00235
  1 Ru    0.00005   -0.00753   -2.37498
  2 Ru   -0.00002   -0.00924    1.49192
  3 O    -1.15978    0.00121   -0.56781
  4 O     1.15978    0.00121   -0.56782
  5 O    -0.00002   -0.01626   -0.17522
  6 O     0.00002   -0.01656    0.36797
  7 Ru   -0.00002    0.00046   -0.13331
  8 Ru    0.00004   -0.02389    0.19414
  9 O    -0.78749    0.00307    0.06609
 10 O     0.78756    0.00300    0.06633
 11 O    -0.00034   -0.01274   -0.10150
 12 O     0.00057   -0.01111   -0.02094
 13 Ru    0.00049   -0.06933    0.02242
 14 Ru    0.00143    0.00160    0.01920
 15 O    -0.00408   -0.00159   -0.00352
 16 O     0.00472   -0.00152   -0.00324
 17 O    -0.00238   -0.12788    0.14134
 18 O    -0.00142   -0.00314   -0.00746
 19 Ru    0.00182   -0.01125    0.00937
 20 Ru    0.00264    0.29689   -0.23070
 21 O    -0.11058    0.13349    0.10974
 22 O     0.11335    0.13900    0.11280
 23 O     0.00103   -0.01272    0.01479
 24 O    -0.00001   -0.00249    1.97987
 25 Ru    0.00005    0.01991   -2.40305
 26 Ru   -0.00001    0.00169    1.51733
 27 O    -1.21584   -0.00286   -0.59397
 28 O     1.21584   -0.00286   -0.59398
 29 O    -0.00005    0.00141   -0.25579
 30 O     0.00001    0.00332    0.36250
 31 Ru   -0.00003    0.01382   -0.16480
 32 Ru    0.00016   -0.04969    0.22132
 33 O    -0.85007   -0.00211    0.01750
 34 O     0.85013   -0.00208    0.01771
 35 O    -0.00023   -0.01456   -0.14040
 36 O    -0.00006   -0.01037   -0.02435
 37 Ru    0.00057    0.11353    0.01361
 38 Ru    0.00162   -0.00181    0.00680
 39 O    -0.00396    0.00420   -0.00843
 40 O     0.00451    0.00396   -0.00853
 41 O     0.00061   -0.03321   -0.00202
 42 O    -0.00106   -0.00140   -0.01087
 43 Ru    0.00223    0.01228   -0.04871
 44 Ru   -0.00321    0.13374    0.00300
 45 O     0.11507    0.02467   -0.34602
 46 O    -0.10966    0.01679   -0.33508
 47 O    -0.00012    0.00063   -0.00345
 48 O     0.00000    0.02125    1.99777
 49 Ru    0.00005   -0.01293   -2.39728
 50 Ru   -0.00001    0.00724    1.49347
 51 O    -1.21498    0.00172   -0.59289
 52 O     1.21499    0.00171   -0.59291
 53 O    -0.00008    0.01539   -0.21392
 54 O     0.00001    0.01226    0.37037
 55 Ru   -0.00011   -0.01354   -0.17929
 56 Ru    0.00027    0.06839    0.20282
 57 O    -0.86952   -0.00450    0.04327
 58 O     0.86962   -0.00445    0.04354
 59 O    -0.00023    0.02447   -0.11711
 60 O     0.00009   -0.02182   -0.04394
 61 Ru   -0.00028    0.02105    0.04335
 62 Ru    0.00157   -0.00052    0.00255
 63 O    -0.00215   -0.00301    0.00116
 64 O     0.00196   -0.00300    0.00088
 65 O     0.00088   -0.01577    0.01807
 66 O    -0.00127    0.00503   -0.00062
 67 Ru    0.00083   -0.00210    0.00970
 68 Ru   -0.00255    0.00445    0.03045
 69 O     0.00066   -0.01184   -0.00443
 70 O    -0.00105   -0.01174   -0.00411
 71 O    -0.00063   -0.00281   -0.01453
 72 N    -0.00265   -0.28845    0.03710
 73 N    -0.02092   -0.29769    0.32961

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.211608    2.178281   23.043787    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215835    3.026166   23.766062    ( 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  05:50:38  -4.35   +inf  -528.518508    3      1      
iter:   2  05:53:52  -4.33  -3.34  -528.605940    3      1      
iter:   3  05:57:06  -4.43  -2.55  -528.520843    2      1      
iter:   4  06:00:21  -4.90  -3.29  -528.512970    3      1      
iter:   5  06:03:36  -5.63  -4.49  -528.512885    2      1      
iter:   6  06:06:50  -6.01  -4.61  -528.512644    2      1      
iter:   7  06:10:05  -6.27  -4.73  -528.512747    2      1      
iter:   8  06:13:20  -6.67  -4.94  -528.512634    2      1      
iter:   9  06:16:29  -6.94  -4.78  -528.512668    2      1      
iter:  10  06:19:42  -7.30  -4.91  -528.512761    2      1      
iter:  11  06:22:55  -7.74  -5.05  -528.512695    2      1      

Converged after 11 iterations.

Dipole moment: (-54.112173, -37.647670, 0.276613) |e|*Ang

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

Kinetic:       +327.235101
Potential:     -493.145467
External:        +0.000000
XC:            -377.840405
Entropy (-ST):   -1.822000
Local:          +16.149077
--------------------------
Free energy:   -529.423695
Extrapolated:  -528.512695

Fermi level: -5.58929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62655    0.13157
  0   340     -5.57812    0.10491
  0   341     -5.57397    0.10262
  0   342     -5.56600    0.09823

  1   339     -5.70325    0.33671
  1   340     -5.61988    0.25595
  1   341     -5.59932    0.23335
  1   342     -5.56384    0.19409



Forces in eV/Ang:
  0 O    -0.00004   -0.01746    2.00211
  1 Ru    0.00004   -0.00736   -2.37457
  2 Ru   -0.00002   -0.00931    1.49265
  3 O    -1.15984    0.00130   -0.56732
  4 O     1.15984    0.00130   -0.56733
  5 O    -0.00001   -0.01633   -0.17420
  6 O     0.00002   -0.01665    0.36878
  7 Ru   -0.00002    0.00051   -0.13245
  8 Ru    0.00002   -0.02400    0.19476
  9 O    -0.78753    0.00312    0.06685
 10 O     0.78760    0.00305    0.06709
 11 O    -0.00033   -0.01280   -0.10126
 12 O     0.00058   -0.01122   -0.02105
 13 Ru    0.00056   -0.07082    0.02274
 14 Ru    0.00143    0.00152    0.01877
 15 O    -0.00412   -0.00165   -0.00332
 16 O     0.00477   -0.00160   -0.00306
 17 O    -0.00282   -0.12415    0.14565
 18 O    -0.00140   -0.00314   -0.00823
 19 Ru    0.00170   -0.01163    0.00466
 20 Ru    0.00500    0.29237   -0.22495
 21 O    -0.11085    0.13413    0.10681
 22 O     0.11366    0.13989    0.11009
 23 O     0.00075   -0.01257    0.01398
 24 O    -0.00001   -0.00266    1.97959
 25 Ru    0.00004    0.01970   -2.40264
 26 Ru   -0.00001    0.00155    1.51811
 27 O    -1.21592   -0.00303   -0.59351
 28 O     1.21593   -0.00302   -0.59352
 29 O    -0.00005    0.00134   -0.25474
 30 O     0.00001    0.00325    0.36342
 31 Ru   -0.00002    0.01371   -0.16396
 32 Ru    0.00015   -0.04976    0.22212
 33 O    -0.85007   -0.00219    0.01822
 34 O     0.85012   -0.00216    0.01842
 35 O    -0.00024   -0.01455   -0.14007
 36 O    -0.00005   -0.00999   -0.02500
 37 Ru    0.00054    0.11390    0.01305
 38 Ru    0.00163   -0.00171    0.00642
 39 O    -0.00393    0.00416   -0.00814
 40 O     0.00449    0.00393   -0.00827
 41 O     0.00061   -0.03297   -0.00190
 42 O    -0.00106   -0.00144   -0.01148
 43 Ru    0.00190    0.01213   -0.05120
 44 Ru   -0.00304    0.13191    0.00618
 45 O     0.10929    0.02039   -0.33855
 46 O    -0.10390    0.01207   -0.32878
 47 O    -0.00052    0.00115   -0.00444
 48 O     0.00000    0.02148    1.99752
 49 Ru    0.00005   -0.01289   -2.39660
 50 Ru   -0.00001    0.00746    1.49424
 51 O    -1.21512    0.00178   -0.59244
 52 O     1.21512    0.00177   -0.59246
 53 O    -0.00008    0.01555   -0.21285
 54 O     0.00001    0.01241    0.37132
 55 Ru   -0.00011   -0.01348   -0.17830
 56 Ru    0.00026    0.06855    0.20352
 57 O    -0.86955   -0.00446    0.04411
 58 O     0.86966   -0.00441    0.04438
 59 O    -0.00024    0.02450   -0.11672
 60 O     0.00009   -0.02120   -0.04461
 61 Ru   -0.00031    0.02117    0.04307
 62 Ru    0.00159   -0.00054    0.00210
 63 O    -0.00217   -0.00295    0.00138
 64 O     0.00198   -0.00294    0.00109
 65 O     0.00085   -0.01590    0.01838
 66 O    -0.00124    0.00501   -0.00119
 67 Ru    0.00076   -0.00176    0.00599
 68 Ru   -0.00252    0.00376    0.02795
 69 O     0.00095   -0.01184   -0.00641
 70 O    -0.00132   -0.01167   -0.00618
 71 O    -0.00067   -0.00309   -0.01578
 72 N     0.00623   -0.25453   -0.00233
 73 N    -0.01234   -0.28469    0.31146

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.210671    2.177656   23.044851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214443    3.026900   23.765545    ( 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  06:50:46  -4.80   +inf  -528.537066    3      1      
iter:   2  06:54:19  -3.59  -2.99  -529.479528    3      1      
iter:   3  06:57:52  -3.79  -2.07  -528.513390    3      1      
iter:   4  07:01:28  -4.67  -4.13  -528.513153    2      1      
iter:   5  07:05:01  -5.25  -4.32  -528.512815    2      1      
iter:   6  07:08:35  -5.70  -4.50  -528.512798    2      1      
iter:   7  07:12:09  -6.07  -4.79  -528.512673    2      1      
iter:   8  07:15:44  -6.38  -4.92  -528.512652    2      1      
iter:   9  07:19:18  -7.03  -4.80  -528.512455    2      1      
iter:  10  07:22:51  -7.23  -4.91  -528.512582    2      1      
iter:  11  07:26:24  -7.52  -5.04  -528.512530    2      1      

Converged after 11 iterations.

Dipole moment: (-54.112284, -37.647808, 0.276791) |e|*Ang

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

Kinetic:       +327.231644
Potential:     -493.143381
External:        +0.000000
XC:            -377.837664
Entropy (-ST):   -1.821920
Local:          +16.147831
--------------------------
Free energy:   -529.423490
Extrapolated:  -528.512530

Fermi level: -5.58891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62617    0.13157
  0   340     -5.57774    0.10491
  0   341     -5.57360    0.10262
  0   342     -5.56562    0.09823

  1   339     -5.70282    0.33667
  1   340     -5.61962    0.25608
  1   341     -5.59892    0.23333
  1   342     -5.56352    0.19416



Forces in eV/Ang:
  0 O    -0.00004   -0.01745    2.00276
  1 Ru    0.00005   -0.00742   -2.37360
  2 Ru   -0.00002   -0.00929    1.49282
  3 O    -1.15987    0.00125   -0.56710
  4 O     1.15987    0.00125   -0.56711
  5 O    -0.00001   -0.01633   -0.17462
  6 O     0.00002   -0.01662    0.36842
  7 Ru   -0.00002    0.00051   -0.13250
  8 Ru    0.00002   -0.02398    0.19490
  9 O    -0.78751    0.00311    0.06649
 10 O     0.78758    0.00305    0.06673
 11 O    -0.00034   -0.01274   -0.10125
 12 O     0.00057   -0.01115   -0.02071
 13 Ru    0.00048   -0.07130    0.02423
 14 Ru    0.00143    0.00156    0.01949
 15 O    -0.00421   -0.00163   -0.00307
 16 O     0.00487   -0.00157   -0.00280
 17 O    -0.00240   -0.12229    0.14690
 18 O    -0.00146   -0.00306   -0.00742
 19 Ru    0.00141   -0.01154    0.00582
 20 Ru    0.00414    0.28662   -0.22989
 21 O    -0.11106    0.13477    0.10767
 22 O     0.11399    0.13998    0.11025
 23 O    -0.00005   -0.01247    0.01418
 24 O    -0.00001   -0.00257    1.98032
 25 Ru    0.00005    0.01978   -2.40166
 26 Ru   -0.00001    0.00162    1.51827
 27 O    -1.21594   -0.00297   -0.59328
 28 O     1.21594   -0.00297   -0.59329
 29 O    -0.00005    0.00141   -0.25516
 30 O     0.00001    0.00329    0.36302
 31 Ru   -0.00002    0.01374   -0.16394
 32 Ru    0.00016   -0.04975    0.22231
 33 O    -0.85005   -0.00216    0.01785
 34 O     0.85010   -0.00213    0.01805
 35 O    -0.00023   -0.01459   -0.14012
 36 O    -0.00004   -0.00995   -0.02490
 37 Ru    0.00046    0.11370    0.01459
 38 Ru    0.00162   -0.00181    0.00720
 39 O    -0.00390    0.00417   -0.00790
 40 O     0.00447    0.00393   -0.00800
 41 O     0.00060   -0.03318   -0.00108
 42 O    -0.00105   -0.00157   -0.01072
 43 Ru    0.00146    0.01230   -0.05051
 44 Ru   -0.00298    0.13264    0.00476
 45 O     0.10853    0.01902   -0.33718
 46 O    -0.10362    0.01198   -0.33020
 47 O    -0.00064    0.00104   -0.00453
 48 O     0.00000    0.02139    1.99821
 49 Ru    0.00005   -0.01290   -2.39572
 50 Ru   -0.00001    0.00737    1.49441
 51 O    -1.21513    0.00178   -0.59221
 52 O     1.21513    0.00177   -0.59223
 53 O    -0.00008    0.01548   -0.21327
 54 O     0.00001    0.01234    0.37089
 55 Ru   -0.00011   -0.01350   -0.17840
 56 Ru    0.00027    0.06852    0.20363
 57 O    -0.86953   -0.00448    0.04369
 58 O     0.86964   -0.00443    0.04396
 59 O    -0.00023    0.02448   -0.11680
 60 O     0.00010   -0.02105   -0.04452
 61 Ru   -0.00029    0.02119    0.04482
 62 Ru    0.00158   -0.00046    0.00288
 63 O    -0.00220   -0.00297    0.00163
 64 O     0.00201   -0.00297    0.00134
 65 O     0.00086   -0.01593    0.01946
 66 O    -0.00123    0.00504   -0.00049
 67 Ru    0.00070   -0.00188    0.00679
 68 Ru   -0.00256    0.00391    0.02798
 69 O     0.00105   -0.01197   -0.00614
 70 O    -0.00141   -0.01178   -0.00594
 71 O    -0.00071   -0.00306   -0.01573
 72 N     0.00854   -0.25644   -0.00953
 73 N    -0.01371   -0.29641    0.32335

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
          O         Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.205924    2.175067   23.048553    ( 0.0000,  0.0000,  0.0000)
  73 N      3.208173    3.031194   23.761653    ( 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  07:53:17  -3.57   +inf  -528.509642    3      1      
iter:   2  07:56:49  -4.26  -3.78  -528.539233    3      1      
iter:   3  08:00:21  -4.64  -2.94  -528.510680    2      1      
iter:   4  08:03:53  -5.07  -4.07  -528.510925    2      1      
iter:   5  08:07:28  -5.40  -4.02  -528.510567    3      1      
iter:   6  08:11:04  -5.43  -4.27  -528.510548    2      1      
iter:   7  08:14:37  -5.55  -4.49  -528.510503    2      1      
iter:   8  08:18:09  -5.95  -4.58  -528.509644    2      1      
iter:   9  08:21:41  -6.45  -3.96  -528.510608    2      1      
iter:  10  08:25:13  -6.74  -4.55  -528.510276    2      1      
iter:  11  08:28:46  -7.07  -4.62  -528.510280    2      1      
iter:  12  08:32:19  -7.11  -4.59  -528.510363    2      1      
iter:  13  08:35:50  -7.38  -4.71  -528.510321    2      1      
iter:  14  08:39:22  -7.56  -4.75  -528.510396    2      1      

Converged after 14 iterations.

Dipole moment: (-54.112554, -37.648072, 0.278140) |e|*Ang

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

Kinetic:       +327.142140
Potential:     -493.070320
External:        +0.000000
XC:            -377.818777
Entropy (-ST):   -1.822066
Local:          +16.147593
--------------------------
Free energy:   -529.421429
Extrapolated:  -528.510396

Fermi level: -5.58775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62492    0.13153
  0   340     -5.57655    0.10490
  0   341     -5.57237    0.10259
  0   342     -5.56485    0.09844

  1   339     -5.70170    0.33671
  1   340     -5.61842    0.25603
  1   341     -5.59774    0.23332
  1   342     -5.56230    0.19409



Forces in eV/Ang:
  0 O    -0.00004   -0.01726    2.00239
  1 Ru    0.00007   -0.00700   -2.37408
  2 Ru   -0.00002   -0.00902    1.49277
  3 O    -1.15970    0.00145   -0.56728
  4 O     1.15969    0.00145   -0.56729
  5 O    -0.00003   -0.01614   -0.17478
  6 O     0.00002   -0.01655    0.36793
  7 Ru   -0.00003    0.00077   -0.13300
  8 Ru    0.00008   -0.02394    0.19441
  9 O    -0.78754    0.00321    0.06654
 10 O     0.78762    0.00314    0.06679
 11 O    -0.00036   -0.01274   -0.10153
 12 O     0.00058   -0.01122   -0.02069
 13 Ru    0.00019   -0.07338    0.02480
 14 Ru    0.00147    0.00170    0.01919
 15 O    -0.00440   -0.00167   -0.00290
 16 O     0.00514   -0.00160   -0.00267
 17 O    -0.00051   -0.11435    0.15032
 18 O    -0.00112   -0.00283   -0.00757
 19 Ru    0.00182   -0.01116    0.00354
 20 Ru   -0.00291    0.26625   -0.23712
 21 O    -0.11181    0.13578    0.10593
 22 O     0.11447    0.14108    0.10761
 23 O     0.00056   -0.01276    0.01367
 24 O    -0.00002   -0.00291    1.97999
 25 Ru    0.00006    0.01969   -2.40250
 26 Ru   -0.00001    0.00124    1.51816
 27 O    -1.21572   -0.00299   -0.59343
 28 O     1.21573   -0.00299   -0.59344
 29 O    -0.00007    0.00118   -0.25541
 30 O     0.00001    0.00320    0.36264
 31 Ru   -0.00004    0.01370   -0.16459
 32 Ru    0.00022   -0.04996    0.22203
 33 O    -0.85001   -0.00218    0.01790
 34 O     0.85008   -0.00215    0.01811
 35 O    -0.00023   -0.01464   -0.14036
 36 O    -0.00002   -0.00933   -0.02587
 37 Ru    0.00016    0.11335    0.01392
 38 Ru    0.00155   -0.00200    0.00680
 39 O    -0.00374    0.00416   -0.00755
 40 O     0.00437    0.00391   -0.00773
 41 O     0.00060   -0.03389   -0.00081
 42 O    -0.00093   -0.00214   -0.01080
 43 Ru    0.00161    0.01240   -0.05301
 44 Ru   -0.00309    0.13346    0.00400
 45 O     0.10278    0.01297   -0.33143
 46 O    -0.10125    0.00883   -0.33294
 47 O     0.00003    0.00149   -0.00549
 48 O    -0.00000    0.02151    1.99790
 49 Ru    0.00005   -0.01321   -2.39605
 50 Ru   -0.00001    0.00749    1.49426
 51 O    -1.21497    0.00160   -0.59241
 52 O     1.21497    0.00159   -0.59242
 53 O    -0.00010    0.01554   -0.21346
 54 O     0.00001    0.01237    0.37064
 55 Ru   -0.00008   -0.01370   -0.17888
 56 Ru    0.00032    0.06865    0.20322
 57 O    -0.86953   -0.00455    0.04382
 58 O     0.86960   -0.00449    0.04408
 59 O    -0.00023    0.02448   -0.11701
 60 O     0.00012   -0.02020   -0.04556
 61 Ru   -0.00016    0.02146    0.04411
 62 Ru    0.00149   -0.00034    0.00229
 63 O    -0.00220   -0.00298    0.00179
 64 O     0.00200   -0.00298    0.00148
 65 O     0.00089   -0.01614    0.02028
 66 O    -0.00120    0.00527   -0.00059
 67 Ru    0.00078   -0.00223    0.00472
 68 Ru   -0.00275    0.00418    0.02705
 69 O     0.00131   -0.01213   -0.00727
 70 O    -0.00163   -0.01220   -0.00702
 71 O    -0.00039   -0.00292   -0.01610
 72 N     0.01824   -0.18503   -0.05200
 73 N     0.01361   -0.34345    0.29282

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.208895    2.175880   23.047089    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211668    3.030122   23.762572    ( 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  09:21:40  -4.28   +inf  -528.526287    3      1      
iter:   2  09:25:12  -3.83  -3.11  -529.020046    3      1      
iter:   3  09:28:45  -4.00  -2.20  -528.512012    3      1      
iter:   4  09:32:18  -4.73  -3.58  -528.511112    3      1      
iter:   5  09:35:52  -5.28  -4.39  -528.511094    2      1      
iter:   6  09:39:25  -5.74  -4.64  -528.510997    2      1      
iter:   7  09:42:56  -6.10  -4.72  -528.510920    2      1      
iter:   8  09:46:29  -6.24  -4.76  -528.511537    2      1      
iter:   9  09:50:02  -6.98  -4.19  -528.510912    2      1      
iter:  10  09:53:35  -7.24  -4.84  -528.510941    2      1      
iter:  11  09:57:07  -7.34  -4.73  -528.511001    2      1      
iter:  12  10:00:39  -7.62  -4.98  -528.510952    2      1      

Converged after 12 iterations.

Dipole moment: (-54.112027, -37.647731, 0.277182) |e|*Ang

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

Kinetic:       +327.127322
Potential:     -493.054646
External:        +0.000000
XC:            -377.818595
Entropy (-ST):   -1.821958
Local:          +16.145946
--------------------------
Free energy:   -529.421931
Extrapolated:  -528.510952

Fermi level: -5.58858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62578    0.13154
  0   340     -5.57746    0.10494
  0   341     -5.57328    0.10263
  0   342     -5.56548    0.09834

  1   339     -5.70251    0.33669
  1   340     -5.61932    0.25611
  1   341     -5.59858    0.23333
  1   342     -5.56323    0.19421



Forces in eV/Ang:
  0 O    -0.00004   -0.01721    2.00257
  1 Ru    0.00005   -0.00694   -2.37362
  2 Ru   -0.00002   -0.00896    1.49242
  3 O    -1.15981    0.00141   -0.56724
  4 O     1.15981    0.00141   -0.56726
  5 O    -0.00002   -0.01618   -0.17494
  6 O     0.00001   -0.01659    0.36802
  7 Ru   -0.00003    0.00080   -0.13233
  8 Ru    0.00005   -0.02392    0.19491
  9 O    -0.78749    0.00316    0.06663
 10 O     0.78757    0.00309    0.06686
 11 O    -0.00035   -0.01274   -0.10109
 12 O     0.00059   -0.01117   -0.02029
 13 Ru    0.00050   -0.07268    0.02575
 14 Ru    0.00141    0.00170    0.02007
 15 O    -0.00443   -0.00164   -0.00269
 16 O     0.00513   -0.00158   -0.00241
 17 O    -0.00187   -0.11679    0.14857
 18 O    -0.00135   -0.00286   -0.00708
 19 Ru    0.00281   -0.01111    0.00663
 20 Ru   -0.00249    0.27286   -0.23685
 21 O    -0.11195    0.13491    0.10668
 22 O     0.11450    0.14136    0.11057
 23 O     0.00388   -0.01270    0.01395
 24 O    -0.00001   -0.00296    1.98022
 25 Ru    0.00005    0.01964   -2.40214
 26 Ru   -0.00001    0.00111    1.51783
 27 O    -1.21584   -0.00302   -0.59339
 28 O     1.21584   -0.00302   -0.59340
 29 O    -0.00006    0.00119   -0.25561
 30 O     0.00001    0.00324    0.36274
 31 Ru   -0.00003    0.01366   -0.16390
 32 Ru    0.00018   -0.04995    0.22251
 33 O    -0.85000   -0.00218    0.01794
 34 O     0.85006   -0.00215    0.01814
 35 O    -0.00024   -0.01460   -0.13997
 36 O    -0.00004   -0.00956   -0.02515
 37 Ru    0.00047    0.11329    0.01565
 38 Ru    0.00155   -0.00199    0.00771
 39 O    -0.00379    0.00417   -0.00751
 40 O     0.00438    0.00393   -0.00757
 41 O     0.00074   -0.03379   -0.00021
 42 O    -0.00114   -0.00193   -0.01040
 43 Ru    0.00434    0.01252   -0.05008
 44 Ru   -0.00407    0.13327    0.00449
 45 O     0.10624    0.01718   -0.33897
 46 O    -0.10241    0.00928   -0.32870
 47 O     0.00087    0.00130   -0.00494
 48 O    -0.00000    0.02153    1.99824
 49 Ru    0.00005   -0.01324   -2.39554
 50 Ru   -0.00001    0.00754    1.49395
 51 O    -1.21509    0.00167   -0.59238
 52 O     1.21509    0.00166   -0.59240
 53 O    -0.00009    0.01557   -0.21371
 54 O     0.00001    0.01238    0.37073
 55 Ru   -0.00010   -0.01371   -0.17818
 56 Ru    0.00029    0.06864    0.20375
 57 O    -0.86949   -0.00451    0.04385
 58 O     0.86958   -0.00446    0.04411
 59 O    -0.00023    0.02444   -0.11662
 60 O     0.00010   -0.02058   -0.04483
 61 Ru   -0.00023    0.02132    0.04585
 62 Ru    0.00150   -0.00037    0.00324
 63 O    -0.00225   -0.00298    0.00197
 64 O     0.00205   -0.00298    0.00170
 65 O     0.00091   -0.01606    0.02072
 66 O    -0.00135    0.00513   -0.00018
 67 Ru    0.00111   -0.00227    0.00777
 68 Ru   -0.00266    0.00436    0.02807
 69 O     0.00123   -0.01217   -0.00629
 70 O    -0.00152   -0.01220   -0.00590
 71 O    -0.00041   -0.00300   -0.01577
 72 N    -0.00976   -0.19158   -0.02296
 73 N    -0.03188   -0.34660    0.29080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.209136    2.176100   23.045800    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212582    3.031055   23.760915    ( 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  10:27:08  -4.94   +inf  -528.508932    3      1      
iter:   2  10:30:41  -4.80  -3.61  -528.575160    3      1      
iter:   3  10:34:13  -4.83  -2.74  -528.509705    2      1      
iter:   4  10:37:46  -5.51  -3.77  -528.510108    3      1      
iter:   5  10:41:19  -6.32  -4.48  -528.510132    2      1      
iter:   6  10:44:50  -6.60  -4.83  -528.510244    2      1      
iter:   7  10:48:22  -6.78  -4.61  -528.510135    2      1      
iter:   8  10:51:57  -7.39  -5.06  -528.510221    2      1      
iter:   9  10:55:30  -7.59  -4.75  -528.509998    2      1      

Converged after 9 iterations.

Dipole moment: (-54.112414, -37.647330, 0.276703) |e|*Ang

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

Kinetic:       +327.070118
Potential:     -493.003339
External:        +0.000000
XC:            -377.810773
Entropy (-ST):   -1.822182
Local:          +16.145088
--------------------------
Free energy:   -529.421089
Extrapolated:  -528.509998

Fermi level: -5.58941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62660    0.13153
  0   340     -5.57824    0.10491
  0   341     -5.57403    0.10258
  0   342     -5.56645    0.09841

  1   339     -5.70345    0.33677
  1   340     -5.61988    0.25582
  1   341     -5.59943    0.23334
  1   342     -5.56390    0.19403



Forces in eV/Ang:
  0 O    -0.00004   -0.01715    2.00150
  1 Ru    0.00005   -0.00687   -2.37619
  2 Ru   -0.00002   -0.00889    1.49224
  3 O    -1.15987    0.00140   -0.56771
  4 O     1.15987    0.00140   -0.56773
  5 O    -0.00002   -0.01615   -0.17501
  6 O     0.00002   -0.01660    0.36737
  7 Ru   -0.00002    0.00082   -0.13405
  8 Ru    0.00004   -0.02391    0.19333
  9 O    -0.78751    0.00310    0.06574
 10 O     0.78758    0.00303    0.06598
 11 O    -0.00034   -0.01281   -0.10200
 12 O     0.00057   -0.01119   -0.02103
 13 Ru    0.00040   -0.07286    0.02295
 14 Ru    0.00143    0.00167    0.01877
 15 O    -0.00427   -0.00165   -0.00358
 16 O     0.00496   -0.00159   -0.00327
 17 O    -0.00172   -0.11712    0.14365
 18 O    -0.00137   -0.00292   -0.00799
 19 Ru    0.00168   -0.01102    0.00559
 20 Ru    0.00058    0.27320   -0.23166
 21 O    -0.11128    0.13513    0.10715
 22 O     0.11411    0.14048    0.10973
 23 O     0.00085   -0.01253    0.01477
 24 O    -0.00001   -0.00304    1.97915
 25 Ru    0.00005    0.01966   -2.40487
 26 Ru   -0.00001    0.00103    1.51763
 27 O    -1.21592   -0.00299   -0.59382
 28 O     1.21593   -0.00299   -0.59383
 29 O    -0.00006    0.00115   -0.25564
 30 O     0.00001    0.00326    0.36209
 31 Ru   -0.00002    0.01368   -0.16570
 32 Ru    0.00018   -0.04994    0.22090
 33 O    -0.85001   -0.00215    0.01719
 34 O     0.85007   -0.00212    0.01739
 35 O    -0.00023   -0.01454   -0.14086
 36 O    -0.00003   -0.00961   -0.02584
 37 Ru    0.00041    0.11353    0.01255
 38 Ru    0.00158   -0.00191    0.00646
 39 O    -0.00368    0.00415   -0.00827
 40 O     0.00426    0.00392   -0.00835
 41 O     0.00065   -0.03379   -0.00178
 42 O    -0.00104   -0.00194   -0.01129
 43 Ru    0.00194    0.01235   -0.05070
 44 Ru   -0.00314    0.13281    0.00772
 45 O     0.10735    0.01684   -0.33912
 46 O    -0.10327    0.01037   -0.33307
 47 O    -0.00019    0.00092   -0.00473
 48 O    -0.00000    0.02153    1.99727
 49 Ru    0.00005   -0.01332   -2.39808
 50 Ru   -0.00001    0.00752    1.49376
 51 O    -1.21514    0.00166   -0.59283
 52 O     1.21514    0.00165   -0.59285
 53 O    -0.00009    0.01555   -0.21372
 54 O     0.00001    0.01236    0.37012
 55 Ru   -0.00009   -0.01373   -0.17996
 56 Ru    0.00028    0.06861    0.20217
 57 O    -0.86949   -0.00447    0.04305
 58 O     0.86958   -0.00442    0.04331
 59 O    -0.00023    0.02446   -0.11759
 60 O     0.00011   -0.02063   -0.04571
 61 Ru   -0.00025    0.02138    0.04309
 62 Ru    0.00154   -0.00039    0.00203
 63 O    -0.00210   -0.00299    0.00116
 64 O     0.00190   -0.00299    0.00091
 65 O     0.00089   -0.01609    0.01923
 66 O    -0.00125    0.00521   -0.00104
 67 Ru    0.00073   -0.00234    0.00574
 68 Ru   -0.00255    0.00443    0.03009
 69 O     0.00105   -0.01210   -0.00663
 70 O    -0.00141   -0.01201   -0.00638
 71 O    -0.00059   -0.00267   -0.01540
 72 N     0.00924   -0.16955    0.00334
 73 N    -0.01156   -0.35157    0.26162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.212905    2.177379   23.041263    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217839    3.031646   23.756929    ( 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  11:35:32  -3.80   +inf  -528.620633    2      1      
iter:   2  11:39:04  -2.83  -2.61  -534.231281    3      1      
iter:   3  11:42:37  -3.06  -1.70  -528.514445    3      1      
iter:   4  11:46:09  -3.83  -3.21  -528.511395    3      1      
iter:   5  11:49:42  -4.51  -3.47  -528.508313    3      1      
iter:   6  11:53:16  -4.95  -3.77  -528.508653    2      1      
iter:   7  11:56:49  -5.21  -4.03  -528.508624    2      1      
iter:   8  12:00:24  -5.73  -4.39  -528.508009    2      1      
iter:   9  12:03:59  -5.83  -4.16  -528.508936    2      1      
iter:  10  12:07:34  -6.35  -4.10  -528.508403    2      1      
iter:  11  12:11:10  -6.72  -4.49  -528.508199    2      1      
iter:  12  12:14:44  -6.70  -4.58  -528.508578    2      1      
iter:  13  12:18:16  -7.08  -4.40  -528.508298    2      1      
iter:  14  12:21:47  -7.44  -4.89  -528.508229    2      1      

Converged after 14 iterations.

Dipole moment: (-54.111924, -37.645986, 0.274470) |e|*Ang

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

Kinetic:       +327.213771
Potential:     -493.118360
External:        +0.000000
XC:            -377.836388
Entropy (-ST):   -1.822018
Local:          +16.143757
--------------------------
Free energy:   -529.419238
Extrapolated:  -528.508229

Fermi level: -5.59093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62835    0.13166
  0   340     -5.57985    0.10496
  0   341     -5.57563    0.10263
  0   342     -5.56766    0.09824

  1   339     -5.70482    0.33666
  1   340     -5.62161    0.25605
  1   341     -5.60095    0.23335
  1   342     -5.56557    0.19419



Forces in eV/Ang:
  0 O    -0.00004   -0.01715    2.00338
  1 Ru    0.00004   -0.00693   -2.37425
  2 Ru   -0.00002   -0.00895    1.49355
  3 O    -1.16066    0.00143   -0.56699
  4 O     1.16066    0.00143   -0.56701
  5 O    -0.00001   -0.01611   -0.17517
  6 O     0.00001   -0.01659    0.36794
  7 Ru   -0.00002    0.00080   -0.13247
  8 Ru    0.00001   -0.02389    0.19495
  9 O    -0.78755    0.00316    0.06616
 10 O     0.78762    0.00309    0.06640
 11 O    -0.00034   -0.01273   -0.10141
 12 O     0.00059   -0.01123   -0.02045
 13 Ru    0.00069   -0.07079    0.02492
 14 Ru    0.00142    0.00175    0.02007
 15 O    -0.00464   -0.00156   -0.00325
 16 O     0.00527   -0.00151   -0.00298
 17 O    -0.00341   -0.11979    0.14049
 18 O    -0.00137   -0.00288   -0.00752
 19 Ru    0.00285   -0.01102    0.00813
 20 Ru    0.00250    0.27371   -0.24123
 21 O    -0.11126    0.13302    0.10498
 22 O     0.11377    0.13989    0.10991
 23 O     0.00418   -0.01339    0.01315
 24 O    -0.00001   -0.00303    1.98099
 25 Ru    0.00004    0.01960   -2.40273
 26 Ru   -0.00001    0.00113    1.51895
 27 O    -1.21670   -0.00305   -0.59317
 28 O     1.21671   -0.00305   -0.59318
 29 O    -0.00004    0.00108   -0.25577
 30 O     0.00001    0.00325    0.36270
 31 Ru   -0.00002    0.01363   -0.16397
 32 Ru    0.00015   -0.04986    0.22244
 33 O    -0.85010   -0.00217    0.01748
 34 O     0.85015   -0.00215    0.01768
 35 O    -0.00025   -0.01462   -0.14027
 36 O    -0.00006   -0.00972   -0.02494
 37 Ru    0.00072    0.11239    0.01502
 38 Ru    0.00162   -0.00197    0.00767
 39 O    -0.00410    0.00410   -0.00807
 40 O     0.00463    0.00388   -0.00815
 41 O     0.00073   -0.03421   -0.00068
 42 O    -0.00113   -0.00167   -0.01080
 43 Ru    0.00463    0.01262   -0.05103
 44 Ru   -0.00411    0.13475    0.00008
 45 O     0.11433    0.02286   -0.35642
 46 O    -0.10811    0.01221   -0.33780
 47 O     0.00086    0.00170   -0.00565
 48 O     0.00000    0.02154    1.99894
 49 Ru    0.00005   -0.01321   -2.39618
 50 Ru   -0.00001    0.00752    1.49504
 51 O    -1.21591    0.00166   -0.59213
 52 O     1.21592    0.00165   -0.59215
 53 O    -0.00008    0.01560   -0.21374
 54 O     0.00001    0.01237    0.37073
 55 Ru   -0.00012   -0.01369   -0.17833
 56 Ru    0.00025    0.06854    0.20377
 57 O    -0.86954   -0.00453    0.04337
 58 O     0.86966   -0.00447    0.04364
 59 O    -0.00024    0.02448   -0.11700
 60 O     0.00009   -0.02114   -0.04484
 61 Ru   -0.00033    0.02146    0.04526
 62 Ru    0.00157   -0.00042    0.00327
 63 O    -0.00246   -0.00300    0.00153
 64 O     0.00227   -0.00299    0.00125
 65 O     0.00089   -0.01623    0.01994
 66 O    -0.00135    0.00497   -0.00061
 67 Ru    0.00124   -0.00258    0.00827
 68 Ru   -0.00252    0.00534    0.02687
 69 O     0.00061   -0.01187   -0.00746
 70 O    -0.00108   -0.01191   -0.00698
 71 O    -0.00048   -0.00289   -0.01578
 72 N    -0.02062   -0.20473    0.06081
 73 N    -0.03309   -0.35468    0.30353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O      N  Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.213817    2.177257   23.041560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218518    3.032163   23.755911    ( 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  12:48:02  -5.11   +inf  -528.512270    2      1      
iter:   2  12:51:34  -4.56  -3.46  -528.581109    3      1      
iter:   3  12:55:08  -4.60  -2.59  -528.509479    2      1      
iter:   4  12:58:40  -5.22  -3.73  -528.507878    3      1      
iter:   5  13:02:13  -6.00  -4.37  -528.507800    2      1      
iter:   6  13:05:45  -6.34  -4.69  -528.507507    2      1      
iter:   7  13:09:18  -6.49  -4.43  -528.507540    2      1      
iter:   8  13:12:51  -6.91  -4.51  -528.507800    2      1      
iter:   9  13:16:25  -7.56  -5.17  -528.507665    2      1      

Converged after 9 iterations.

Dipole moment: (-54.112151, -37.646047, 0.274845) |e|*Ang

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

Kinetic:       +327.275289
Potential:     -493.171955
External:        +0.000000
XC:            -377.847519
Entropy (-ST):   -1.822225
Local:          +16.147632
--------------------------
Free energy:   -529.418777
Extrapolated:  -528.507665

Fermi level: -5.59090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62830    0.13165
  0   340     -5.57962    0.10485
  0   341     -5.57543    0.10253
  0   342     -5.56787    0.09837

  1   339     -5.70484    0.33669
  1   340     -5.62137    0.25582
  1   341     -5.60092    0.23335
  1   342     -5.56530    0.19393



Forces in eV/Ang:
  0 O    -0.00004   -0.01742    2.00167
  1 Ru    0.00004   -0.00740   -2.37526
  2 Ru   -0.00002   -0.00925    1.49266
  3 O    -1.15960    0.00126   -0.56734
  4 O     1.15960    0.00126   -0.56736
  5 O    -0.00000   -0.01629   -0.17431
  6 O     0.00001   -0.01667    0.36846
  7 Ru   -0.00002    0.00046   -0.13270
  8 Ru   -0.00000   -0.02411    0.19463
  9 O    -0.78757    0.00302    0.06683
 10 O     0.78764    0.00296    0.06707
 11 O    -0.00034   -0.01281   -0.10116
 12 O     0.00059   -0.01138   -0.02097
 13 Ru    0.00073   -0.07108    0.02381
 14 Ru    0.00143    0.00157    0.01875
 15 O    -0.00431   -0.00169   -0.00314
 16 O     0.00492   -0.00166   -0.00292
 17 O    -0.00405   -0.11964    0.14197
 18 O    -0.00135   -0.00310   -0.00752
 19 Ru    0.00181   -0.01133    0.00344
 20 Ru    0.00863    0.27441   -0.23617
 21 O    -0.11026    0.13347    0.10444
 22 O     0.11294    0.13951    0.10833
 23 O     0.00107   -0.01322    0.01119
 24 O    -0.00001   -0.00261    1.97927
 25 Ru    0.00004    0.01978   -2.40341
 26 Ru   -0.00000    0.00155    1.51811
 27 O    -1.21564   -0.00296   -0.59354
 28 O     1.21564   -0.00296   -0.59355
 29 O    -0.00004    0.00136   -0.25498
 30 O     0.00001    0.00336    0.36310
 31 Ru   -0.00002    0.01378   -0.16417
 32 Ru    0.00013   -0.04957    0.22206
 33 O    -0.85010   -0.00211    0.01826
 34 O     0.85015   -0.00209    0.01846
 35 O    -0.00025   -0.01451   -0.13999
 36 O    -0.00008   -0.00961   -0.02518
 37 Ru    0.00072    0.11266    0.01317
 38 Ru    0.00165   -0.00179    0.00637
 39 O    -0.00380    0.00416   -0.00797
 40 O     0.00433    0.00396   -0.00813
 41 O     0.00059   -0.03395   -0.00136
 42 O    -0.00103   -0.00166   -0.01087
 43 Ru    0.00247    0.01249   -0.05430
 44 Ru   -0.00331    0.13334    0.00534
 45 O     0.11292    0.02156   -0.35091
 46 O    -0.10641    0.01176   -0.33570
 47 O    -0.00035    0.00148   -0.00759
 48 O     0.00000    0.02141    1.99727
 49 Ru    0.00005   -0.01293   -2.39735
 50 Ru   -0.00001    0.00739    1.49431
 51 O    -1.21485    0.00177   -0.59244
 52 O     1.21486    0.00176   -0.59246
 53 O    -0.00007    0.01549   -0.21298
 54 O     0.00001    0.01233    0.37102
 55 Ru   -0.00013   -0.01349   -0.17866
 56 Ru    0.00024    0.06845    0.20330
 57 O    -0.86958   -0.00444    0.04402
 58 O     0.86971   -0.00439    0.04428
 59 O    -0.00025    0.02445   -0.11672
 60 O     0.00005   -0.02088   -0.04512
 61 Ru   -0.00034    0.02163    0.04328
 62 Ru    0.00160   -0.00044    0.00199
 63 O    -0.00210   -0.00294    0.00158
 64 O     0.00190   -0.00293    0.00129
 65 O     0.00083   -0.01621    0.01951
 66 O    -0.00123    0.00517   -0.00047
 67 Ru    0.00089   -0.00232    0.00406
 68 Ru   -0.00247    0.00488    0.02733
 69 O     0.00104   -0.01199   -0.00762
 70 O    -0.00145   -0.01190   -0.00733
 71 O    -0.00068   -0.00274   -0.01770
 72 N     0.00978   -0.22259    0.03800
 73 N    -0.00342   -0.31566    0.30703

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
          O         Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.220983    2.175941   23.044251    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223582    3.036430   23.748685    ( 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  13:40:21  -3.40   +inf  -528.676708    3      1      
iter:   2  13:43:53  -2.61  -2.51  -537.424687    3      1      
iter:   3  13:47:26  -2.87  -1.62  -528.541382    4      1      
iter:   4  13:50:59  -3.54  -2.78  -528.507024    3      1      
iter:   5  13:54:32  -4.29  -3.37  -528.504180    3      1      
iter:   6  13:58:05  -4.64  -3.51  -528.504525    2      1      
iter:   7  14:01:39  -4.97  -3.87  -528.504005    3      1      
iter:   8  14:05:12  -5.15  -4.02  -528.503778    3      1      
iter:   9  14:08:44  -5.49  -4.16  -528.504028    2      1      
iter:  10  14:12:18  -6.09  -4.32  -528.503871    2      1      
iter:  11  14:15:52  -6.27  -4.35  -528.503154    2      1      
iter:  12  14:19:26  -6.48  -3.96  -528.503895    2      1      
iter:  13  14:23:00  -6.78  -4.62  -528.503957    2      1      
iter:  14  14:26:33  -6.91  -4.55  -528.503612    2      1      
iter:  15  14:30:06  -6.99  -4.49  -528.503888    2      1      
iter:  16  14:33:39  -7.14  -4.74  -528.503854    2      1      
iter:  17  14:37:13  -7.48  -4.75  -528.503705    2      1      

Converged after 17 iterations.

Dipole moment: (-54.111263, -37.647618, 0.277449) |e|*Ang

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

Kinetic:       +327.512927
Potential:     -493.346317
External:        +0.000000
XC:            -377.906198
Entropy (-ST):   -1.822194
Local:          +16.146980
--------------------------
Free energy:   -529.414802
Extrapolated:  -528.503705

Fermi level: -5.58880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62604    0.13156
  0   340     -5.57768    0.10494
  0   341     -5.57350    0.10263
  0   342     -5.56597    0.09848

  1   339     -5.70280    0.33675
  1   340     -5.61926    0.25581
  1   341     -5.59877    0.23330
  1   342     -5.56337    0.19412



Forces in eV/Ang:
  0 O    -0.00005   -0.01750    2.00156
  1 Ru   -0.00000   -0.00739   -2.37679
  2 Ru   -0.00001   -0.00932    1.49224
  3 O    -1.16005    0.00124   -0.56801
  4 O     1.16007    0.00124   -0.56802
  5 O     0.00002   -0.01631   -0.17527
  6 O     0.00001   -0.01660    0.36760
  7 Ru   -0.00001    0.00058   -0.13367
  8 Ru   -0.00011   -0.02406    0.19324
  9 O    -0.78756    0.00312    0.06578
 10 O     0.78762    0.00307    0.06600
 11 O    -0.00031   -0.01277   -0.10155
 12 O     0.00060   -0.01129   -0.02016
 13 Ru    0.00125   -0.07266    0.02561
 14 Ru    0.00139    0.00164    0.01936
 15 O    -0.00469   -0.00162   -0.00334
 16 O     0.00516   -0.00165   -0.00309
 17 O    -0.00762   -0.11393    0.14144
 18 O    -0.00165   -0.00302   -0.00714
 19 Ru    0.00213   -0.01109    0.00744
 20 Ru    0.01948    0.25558   -0.24826
 21 O    -0.11087    0.13397    0.10617
 22 O     0.11371    0.14126    0.11262
 23 O     0.00216   -0.01219    0.01584
 24 O     0.00001   -0.00258    1.97915
 25 Ru    0.00001    0.01974   -2.40477
 26 Ru   -0.00000    0.00162    1.51764
 27 O    -1.21613   -0.00299   -0.59418
 28 O     1.21615   -0.00298   -0.59418
 29 O    -0.00002    0.00140   -0.25594
 30 O     0.00002    0.00331    0.36228
 31 Ru   -0.00000    0.01372   -0.16512
 32 Ru    0.00005   -0.04969    0.22081
 33 O    -0.85003   -0.00214    0.01721
 34 O     0.85007   -0.00214    0.01739
 35 O    -0.00027   -0.01460   -0.14041
 36 O    -0.00005   -0.00936   -0.02507
 37 Ru    0.00110    0.11255    0.01396
 38 Ru    0.00175   -0.00181    0.00721
 39 O    -0.00387    0.00409   -0.00819
 40 O     0.00428    0.00396   -0.00829
 41 O     0.00073   -0.03466   -0.00216
 42 O    -0.00116   -0.00175   -0.01055
 43 Ru    0.00414    0.01300   -0.04958
 44 Ru   -0.00399    0.13561    0.00847
 45 O     0.10957    0.01934   -0.35140
 46 O    -0.09851    0.00332   -0.32234
 47 O    -0.00060    0.00083   -0.00379
 48 O     0.00001    0.02143    1.99704
 49 Ru    0.00007   -0.01288   -2.39884
 50 Ru   -0.00001    0.00740    1.49381
 51 O    -1.21533    0.00180   -0.59311
 52 O     1.21533    0.00179   -0.59313
 53 O    -0.00004    0.01549   -0.21394
 54 O     0.00002    0.01231    0.37007
 55 Ru   -0.00020   -0.01355   -0.17957
 56 Ru    0.00016    0.06850    0.20179
 57 O    -0.86947   -0.00450    0.04304
 58 O     0.86968   -0.00445    0.04332
 59 O    -0.00027    0.02446   -0.11715
 60 O     0.00008   -0.02028   -0.04537
 61 Ru   -0.00056    0.02168    0.04474
 62 Ru    0.00172   -0.00041    0.00264
 63 O    -0.00230   -0.00300    0.00133
 64 O     0.00211   -0.00300    0.00105
 65 O     0.00079   -0.01631    0.01989
 66 O    -0.00127    0.00504   -0.00025
 67 Ru    0.00121   -0.00306    0.00879
 68 Ru   -0.00225    0.00431    0.03122
 69 O     0.00077   -0.01246   -0.00537
 70 O    -0.00129   -0.01222   -0.00503
 71 O    -0.00097   -0.00280   -0.01419
 72 N    -0.06264   -0.40723   -0.13275
 73 N    -0.02641   -0.11703    0.54849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
          O         Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.220195    2.175133   23.046726    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222654    3.039650   23.747139    ( 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  15:05:10  -4.10   +inf  -528.551412    3      1      
iter:   2  15:08:45  -3.26  -2.80  -530.485028    3      1      
iter:   3  15:12:22  -3.44  -1.92  -528.516517    3      1      
iter:   4  15:15:58  -4.11  -3.15  -528.503769    3      1      
iter:   5  15:19:33  -4.85  -3.76  -528.503299    3      1      
iter:   6  15:23:09  -5.33  -4.28  -528.503018    2      1      
iter:   7  15:26:43  -5.57  -4.48  -528.503071    2      1      
iter:   8  15:30:17  -6.06  -4.28  -528.502730    2      1      
iter:   9  15:33:51  -6.32  -4.64  -528.502906    2      1      
iter:  10  15:37:26  -6.69  -4.40  -528.502487    2      1      
iter:  11  15:40:59  -7.18  -4.79  -528.502601    2      1      
iter:  12  15:44:34  -7.34  -4.81  -528.502439    2      1      
iter:  13  15:48:07  -7.59  -4.74  -528.502524    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111491, -37.648096, 0.277817) |e|*Ang

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

Kinetic:       +327.442824
Potential:     -493.302109
External:        +0.000000
XC:            -377.879590
Entropy (-ST):   -1.822094
Local:          +16.147399
--------------------------
Free energy:   -529.413571
Extrapolated:  -528.502524

Fermi level: -5.58816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62544    0.13159
  0   340     -5.57694    0.10489
  0   341     -5.57283    0.10261
  0   342     -5.56542    0.09853

  1   339     -5.70206    0.33667
  1   340     -5.61883    0.25604
  1   341     -5.59808    0.23324
  1   342     -5.56271    0.19410



Forces in eV/Ang:
  0 O    -0.00004   -0.01781    2.00272
  1 Ru    0.00000   -0.00787   -2.37378
  2 Ru   -0.00001   -0.00971    1.49270
  3 O    -1.16029    0.00106   -0.56717
  4 O     1.16030    0.00106   -0.56718
  5 O     0.00002   -0.01656   -0.17416
  6 O     0.00001   -0.01672    0.36856
  7 Ru   -0.00002    0.00013   -0.13255
  8 Ru   -0.00009   -0.02443    0.19465
  9 O    -0.78756    0.00304    0.06651
 10 O     0.78762    0.00298    0.06673
 11 O    -0.00032   -0.01283   -0.10133
 12 O     0.00062   -0.01148   -0.02026
 13 Ru    0.00115   -0.07462    0.02619
 14 Ru    0.00140    0.00125    0.01930
 15 O    -0.00486   -0.00186   -0.00307
 16 O     0.00532   -0.00187   -0.00284
 17 O    -0.00732   -0.11020    0.14451
 18 O    -0.00138   -0.00335   -0.00774
 19 Ru    0.00182   -0.01207    0.00632
 20 Ru    0.02053    0.24802   -0.24708
 21 O    -0.11132    0.13446    0.10546
 22 O     0.11398    0.14149    0.11097
 23 O     0.00111   -0.01258    0.01497
 24 O     0.00001   -0.00216    1.98032
 25 Ru    0.00001    0.01986   -2.40135
 26 Ru   -0.00000    0.00212    1.51817
 27 O    -1.21639   -0.00293   -0.59341
 28 O     1.21641   -0.00292   -0.59341
 29 O    -0.00002    0.00176   -0.25490
 30 O     0.00002    0.00341    0.36318
 31 Ru   -0.00001    0.01384   -0.16398
 32 Ru    0.00007   -0.04931    0.22232
 33 O    -0.85001   -0.00212    0.01791
 34 O     0.85006   -0.00211    0.01809
 35 O    -0.00028   -0.01453   -0.14015
 36 O    -0.00005   -0.00902   -0.02555
 37 Ru    0.00101    0.11283    0.01373
 38 Ru    0.00174   -0.00129    0.00722
 39 O    -0.00375    0.00415   -0.00786
 40 O     0.00415    0.00400   -0.00801
 41 O     0.00066   -0.03450   -0.00144
 42 O    -0.00102   -0.00102   -0.01104
 43 Ru    0.00308    0.01329   -0.05027
 44 Ru   -0.00359    0.13516    0.01245
 45 O     0.10646    0.01660   -0.34667
 46 O    -0.09676    0.00205   -0.32202
 47 O    -0.00053    0.00189   -0.00540
 48 O     0.00001    0.02132    1.99809
 49 Ru    0.00006   -0.01252   -2.39596
 50 Ru   -0.00001    0.00727    1.49444
 51 O    -1.21556    0.00193   -0.59229
 52 O     1.21556    0.00192   -0.59231
 53 O    -0.00005    0.01540   -0.21286
 54 O     0.00001    0.01234    0.37082
 55 Ru   -0.00020   -0.01320   -0.17844
 56 Ru    0.00018    0.06848    0.20314
 57 O    -0.86947   -0.00442    0.04372
 58 O     0.86968   -0.00437    0.04399
 59 O    -0.00027    0.02443   -0.11690
 60 O     0.00007   -0.01968   -0.04591
 61 Ru   -0.00052    0.02231    0.04510
 62 Ru    0.00170   -0.00055    0.00285
 63 O    -0.00239   -0.00285    0.00177
 64 O     0.00221   -0.00285    0.00148
 65 O     0.00079   -0.01656    0.02125
 66 O    -0.00120    0.00473   -0.00073
 67 Ru    0.00114   -0.00234    0.00828
 68 Ru   -0.00227    0.00399    0.02957
 69 O     0.00101   -0.01221   -0.00677
 70 O    -0.00156   -0.01213   -0.00639
 71 O    -0.00081   -0.00323   -0.01572
 72 N    -0.01907   -0.35713   -0.11101
 73 N    -0.01257   -0.15992    0.47188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
          O         Ru            
           Ru   ON    O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     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      3.218627    2.173186   23.053592    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220199    3.048285   23.742560    ( 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  16:08:40  -3.32   +inf  -528.499276    3      1      
iter:   2  16:12:13  -3.92  -3.39  -528.551813    3      1      
iter:   3  16:15:47  -4.24  -2.79  -528.502543    3      1      
iter:   4  16:19:21  -4.59  -3.07  -528.499407    3      1      
iter:   5  16:22:55  -4.99  -3.91  -528.499659    3      1      
iter:   6  16:26:28  -5.09  -3.85  -528.498865    3      1      
iter:   7  16:30:01  -5.20  -4.12  -528.498797    3      1      
iter:   8  16:33:35  -5.64  -4.19  -528.498663    2      1      
