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

User:   hao@node054.cluster
Date:   Thu Feb 10 14:33:18 2022
Arch:   x86_64
Pid:    70822
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: 97.45 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                     
                 N                
          ORu   ON  RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.212181    2.471705   23.052783    ( 0.0000,  0.0000,  0.0000)
  73 N      3.234353    3.563832   23.296221    ( 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  14:38:23  +0.80   +inf  -644.019015    4      1      
iter:   2  14:42:11  -0.09  -1.02  -612.009734    35     1      
iter:   3  14:45:57  +0.36  -1.06  -1179.753627    37     1      
iter:   4  14:49:29  -0.14  -0.81  -773.944339    34     1      
iter:   5  14:53:05  -0.05  -1.03  -564.762882    34     1      
iter:   6  14:56:41  -0.45  -1.31  -534.518592    34     1      
iter:   7  15:00:18  -0.81  -1.44  -532.881783    3      1      
iter:   8  15:03:54  -1.33  -1.44  -531.796139    4      1      
iter:   9  15:07:30  -1.59  -1.47  -530.383974    35     1      
iter:  10  15:10:43  -1.54  -1.50  -531.186277    34     1      
iter:  11  15:13:56  -1.69  -1.53  -533.105877    3      1      
iter:  12  15:17:09  -1.50  -1.50  -537.097883    36     1      
iter:  13  15:20:41  -1.94  -1.51  -533.208429    3      1      
iter:  14  15:24:28  -2.03  -1.60  -534.879610    31     1      
iter:  15  15:28:15  -2.13  -1.58  -534.165722    35     1      
iter:  16  15:32:02  -1.95  -1.64  -528.745107    34     1      
iter:  17  15:35:49  -2.42  -1.94  -528.853563    3      1      
iter:  18  15:39:36  -2.49  -2.00  -528.900713    4      1      
iter:  19  15:43:24  -2.87  -2.10  -528.356790    3      1      
iter:  20  15:47:11  -2.80  -2.29  -528.350897    4      1      
iter:  21  15:50:58  -3.02  -2.27  -528.186446    3      1      
iter:  22  15:54:32  -3.30  -2.41  -528.275305    3      1      
iter:  23  15:58:10  -3.27  -2.36  -528.130991    3      1      
iter:  24  16:01:49  -3.16  -2.46  -528.142538    3      1      
iter:  25  16:05:29  -3.70  -2.50  -528.083154    3      1      
iter:  26  16:09:07  -3.63  -2.62  -528.003842    3      1      
iter:  27  16:12:31  -4.03  -2.94  -528.002824    3      1      
iter:  28  16:15:46  -4.02  -3.04  -528.000947    3      1      
iter:  29  16:19:03  -4.27  -3.08  -528.000407    2      1      
iter:  30  16:22:49  -4.59  -3.26  -528.002203    3      1      
iter:  31  16:26:34  -4.95  -3.37  -527.999590    2      1      
iter:  32  16:30:20  -5.07  -3.44  -528.003932    3      1      
iter:  33  16:34:06  -5.42  -3.33  -528.000916    3      1      
iter:  34  16:37:54  -5.50  -3.50  -527.999751    3      1      
iter:  35  16:41:42  -5.51  -3.59  -527.998606    2      1      
iter:  36  16:45:29  -5.65  -3.62  -528.000294    2      1      
iter:  37  16:49:18  -5.76  -3.69  -527.998836    3      1      
iter:  38  16:53:07  -5.80  -3.86  -527.999876    2      1      
iter:  39  16:56:55  -6.01  -3.89  -527.999391    2      1      
iter:  40  17:00:43  -6.25  -3.98  -527.999794    2      1      
iter:  41  17:04:21  -6.24  -3.97  -527.998961    2      1      
iter:  42  17:07:55  -6.22  -4.02  -527.999811    2      1      
iter:  43  17:11:30  -6.43  -4.19  -527.999450    2      1      
iter:  44  17:15:06  -6.62  -4.38  -527.999506    2      1      
iter:  45  17:18:41  -6.81  -4.50  -527.999646    2      1      
iter:  46  17:22:17  -6.74  -4.58  -527.999774    2      1      
iter:  47  17:25:52  -7.04  -4.47  -527.999443    2      1      
iter:  48  17:29:20  -7.38  -4.60  -527.999623    2      1      
iter:  49  17:32:29  -7.52  -4.79  -527.999607    2      1      

Converged after 49 iterations.

Dipole moment: (-54.113317, -37.604064, 0.245544) |e|*Ang

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

Kinetic:       +327.380890
Potential:     -492.736317
External:        +0.000000
XC:            -377.872565
Entropy (-ST):   -1.823008
Local:          +16.139888
--------------------------
Free energy:   -528.911111
Extrapolated:  -527.999607

Fermi level: -5.61657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65307    0.13117
  0   340     -5.61493    0.11020
  0   341     -5.60538    0.10490
  0   342     -5.60122    0.10260

  1   339     -5.73049    0.33668
  1   340     -5.64707    0.25585
  1   341     -5.62355    0.22997
  1   342     -5.59143    0.19443



Forces in eV/Ang:
  0 O    -0.00001   -0.01711    2.00600
  1 Ru    0.00005   -0.00708   -2.37770
  2 Ru   -0.00001   -0.00947    1.49152
  3 O    -1.15840    0.00127   -0.56861
  4 O     1.15841    0.00125   -0.56862
  5 O    -0.00006   -0.01380   -0.17280
  6 O     0.00003   -0.01692    0.36923
  7 Ru   -0.00002    0.00101   -0.13311
  8 Ru    0.00018   -0.02855    0.19382
  9 O    -0.78833    0.00414    0.06696
 10 O     0.78838    0.00414    0.06716
 11 O    -0.00037   -0.01338   -0.10079
 12 O     0.00035   -0.02527   -0.00017
 13 Ru   -0.00053   -0.12575    0.07739
 14 Ru    0.00158    0.00113    0.02207
 15 O    -0.01466   -0.00199   -0.00151
 16 O     0.01525   -0.00172   -0.00109
 17 O     0.00076   -0.08310    0.17723
 18 O    -0.00103   -0.01291   -0.01422
 19 Ru    0.00212    0.00502    0.03396
 20 Ru   -0.00449    0.22770   -0.55283
 21 O    -0.15645    0.21460    0.15392
 22 O     0.15896    0.21776    0.15605
 23 O     0.00012   -0.01548   -0.00689
 24 O    -0.00006   -0.00278    1.98513
 25 Ru    0.00006    0.01878   -2.40378
 26 Ru   -0.00000    0.00186    1.51679
 27 O    -1.21435   -0.00293   -0.59448
 28 O     1.21435   -0.00295   -0.59449
 29 O    -0.00004    0.00143   -0.25776
 30 O     0.00001    0.00335    0.36339
 31 Ru   -0.00003    0.01371   -0.16591
 32 Ru    0.00016   -0.04810    0.22266
 33 O    -0.85031   -0.00296    0.01889
 34 O     0.85037   -0.00288    0.01913
 35 O    -0.00020   -0.01477   -0.14048
 36 O    -0.00009   -0.01491   -0.03209
 37 Ru    0.00121    0.17518   -0.01801
 38 Ru    0.00150   -0.00215    0.01183
 39 O    -0.00173    0.00565   -0.01272
 40 O     0.00221    0.00514   -0.01283
 41 O    -0.00174   -0.07455   -0.01520
 42 O    -0.00095   -0.00208   -0.01640
 43 Ru    0.00054    0.02216   -0.05660
 44 Ru    0.00324    0.22041    0.38379
 45 O     0.29906   -0.15018   -0.84552
 46 O    -0.27975   -0.14993   -0.79681
 47 O     0.00113    0.00761   -0.02811
 48 O    -0.00000    0.02135    2.00281
 49 Ru    0.00007   -0.01228   -2.39721
 50 Ru   -0.00001    0.00728    1.49313
 51 O    -1.21405    0.00176   -0.59393
 52 O     1.21404    0.00174   -0.59394
 53 O    -0.00009    0.01299   -0.20918
 54 O     0.00002    0.01232    0.37119
 55 Ru   -0.00009   -0.01345   -0.17845
 56 Ru    0.00028    0.07156    0.20076
 57 O    -0.86961   -0.00482    0.04447
 58 O     0.86971   -0.00473    0.04474
 59 O    -0.00023    0.02456   -0.11893
 60 O     0.00018   -0.00296   -0.09171
 61 Ru    0.00029    0.02430    0.07700
 62 Ru    0.00155    0.00097    0.00342
 63 O    -0.00995   -0.00340    0.00102
 64 O     0.00975   -0.00324    0.00068
 65 O     0.00103   -0.02038    0.05621
 66 O    -0.00127    0.01244   -0.00439
 67 Ru    0.00010   -0.03040    0.03196
 68 Ru   -0.00264   -0.03971    0.04696
 69 O     0.02077   -0.00173   -0.03798
 70 O    -0.02139   -0.00320   -0.03667
 71 O    -0.00050   -0.00143   -0.03157
 72 N    -0.00463    0.11651    0.42248
 73 N    -0.06982   -0.54223    0.73726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.211827    2.471454   23.052828    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233009    3.563755   23.295728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:45:16  -5.18   +inf  -528.000545    2      1      
iter:   2  17:49:02  -3.90  -3.14  -528.518290    3      1      
iter:   3  17:52:47  -4.09  -2.26  -528.000265    3      1      
iter:   4  17:56:33  -4.85  -3.70  -527.999862    3      1      
iter:   5  18:00:18  -5.43  -4.41  -527.999657    2      1      
iter:   6  18:04:04  -5.85  -4.50  -527.999423    2      1      
iter:   7  18:07:49  -6.28  -4.92  -527.999328    2      1      
iter:   8  18:11:35  -6.85  -5.20  -527.999444    2      1      
iter:   9  18:15:20  -7.09  -4.82  -527.999278    2      1      
iter:  10  18:19:05  -7.49  -5.18  -527.999282    2      1      

Converged after 10 iterations.

Dipole moment: (-54.113498, -37.603963, 0.245614) |e|*Ang

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

Kinetic:       +327.433779
Potential:     -492.776608
External:        +0.000000
XC:            -377.885954
Entropy (-ST):   -1.823185
Local:          +16.141095
--------------------------
Free energy:   -528.910875
Extrapolated:  -527.999282

Fermi level: -5.61656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65313    0.13120
  0   340     -5.61510    0.11030
  0   341     -5.60522    0.10482
  0   342     -5.60106    0.10251

  1   339     -5.73055    0.33674
  1   340     -5.64690    0.25568
  1   341     -5.62357    0.23000
  1   342     -5.59128    0.19428



Forces in eV/Ang:
  0 O    -0.00001   -0.01716    2.00230
  1 Ru    0.00005   -0.00707   -2.37661
  2 Ru   -0.00002   -0.00951    1.49215
  3 O    -1.15975    0.00127   -0.56701
  4 O     1.15975    0.00125   -0.56702
  5 O    -0.00006   -0.01385   -0.17242
  6 O     0.00003   -0.01694    0.36763
  7 Ru   -0.00002    0.00099   -0.13440
  8 Ru    0.00017   -0.02854    0.19257
  9 O    -0.78748    0.00414    0.06567
 10 O     0.78753    0.00414    0.06587
 11 O    -0.00036   -0.01343   -0.10123
 12 O     0.00036   -0.02528   -0.00186
 13 Ru   -0.00048   -0.12633    0.07636
 14 Ru    0.00156    0.00118    0.02158
 15 O    -0.01382   -0.00197   -0.00184
 16 O     0.01441   -0.00170   -0.00141
 17 O     0.00068   -0.08279    0.17828
 18 O    -0.00108   -0.01278   -0.01439
 19 Ru    0.00195    0.00499    0.03028
 20 Ru   -0.00377    0.22754   -0.55268
 21 O    -0.15532    0.21509    0.15014
 22 O     0.15791    0.21822    0.15215
 23 O    -0.00034   -0.01490   -0.00618
 24 O    -0.00006   -0.00281    1.98140
 25 Ru    0.00006    0.01875   -2.40261
 26 Ru   -0.00000    0.00186    1.51738
 27 O    -1.21573   -0.00297   -0.59289
 28 O     1.21572   -0.00299   -0.59290
 29 O    -0.00004    0.00142   -0.25743
 30 O     0.00000    0.00333    0.36192
 31 Ru   -0.00003    0.01374   -0.16721
 32 Ru    0.00015   -0.04806    0.22150
 33 O    -0.84945   -0.00294    0.01764
 34 O     0.84950   -0.00287    0.01788
 35 O    -0.00020   -0.01470   -0.14082
 36 O    -0.00009   -0.01509   -0.03375
 37 Ru    0.00114    0.17566   -0.01929
 38 Ru    0.00151   -0.00208    0.01147
 39 O    -0.00096    0.00566   -0.01304
 40 O     0.00145    0.00515   -0.01316
 41 O    -0.00165   -0.07464   -0.01412
 42 O    -0.00099   -0.00218   -0.01687
 43 Ru    0.00013    0.02221   -0.05890
 44 Ru    0.00305    0.21878    0.38526
 45 O     0.29821   -0.15091   -0.84477
 46 O    -0.27995   -0.15073   -0.80111
 47 O     0.00066    0.00717   -0.02729
 48 O    -0.00000    0.02141    1.99901
 49 Ru    0.00007   -0.01225   -2.39604
 50 Ru   -0.00001    0.00733    1.49374
 51 O    -1.21543    0.00179   -0.59238
 52 O     1.21542    0.00176   -0.59239
 53 O    -0.00009    0.01304   -0.20879
 54 O     0.00002    0.01236    0.36963
 55 Ru   -0.00009   -0.01345   -0.17961
 56 Ru    0.00028    0.07151    0.19956
 57 O    -0.86876   -0.00483    0.04332
 58 O     0.86886   -0.00474    0.04359
 59 O    -0.00023    0.02455   -0.11926
 60 O     0.00017   -0.00271   -0.09351
 61 Ru    0.00026    0.02431    0.07595
 62 Ru    0.00154    0.00087    0.00301
 63 O    -0.00898   -0.00344    0.00062
 64 O     0.00878   -0.00329    0.00029
 65 O     0.00102   -0.02038    0.05774
 66 O    -0.00127    0.01238   -0.00471
 67 Ru    0.00000   -0.03049    0.02826
 68 Ru   -0.00260   -0.03975    0.04512
 69 O     0.02246   -0.00187   -0.04194
 70 O    -0.02300   -0.00312   -0.04086
 71 O    -0.00057   -0.00150   -0.03167
 72 N    -0.00936    0.11647    0.42906
 73 N    -0.08119   -0.53489    0.73496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.211320    2.471619   23.052868    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231188    3.563473   23.294916    ( 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  19:24:14  -4.84   +inf  -528.022071    3      1      
iter:   2  19:28:02  -3.64  -3.01  -528.771036    3      1      
iter:   3  19:31:54  -3.80  -2.12  -528.006615    3      1      
iter:   4  19:35:23  -4.43  -3.18  -527.999265    3      1      
iter:   5  19:38:45  -5.05  -4.15  -527.999230    2      1      
iter:   6  19:42:21  -5.59  -4.55  -527.999120    2      1      
iter:   7  19:45:57  -6.01  -4.61  -527.998755    2      1      
iter:   8  19:49:32  -6.33  -4.41  -527.999272    2      1      
iter:   9  19:53:09  -6.74  -4.56  -527.998833    2      1      
iter:  10  19:56:44  -7.07  -4.53  -527.998954    2      1      
iter:  11  20:00:08  -7.25  -4.83  -527.998962    2      1      
iter:  12  20:03:21  -7.58  -4.95  -527.999027    2      1      

Converged after 12 iterations.

Dipole moment: (-54.113451, -37.604105, 0.246179) |e|*Ang

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

Kinetic:       +327.572617
Potential:     -492.890315
External:        +0.000000
XC:            -377.912103
Entropy (-ST):   -1.823076
Local:          +16.142312
--------------------------
Free energy:   -528.910565
Extrapolated:  -527.999027

Fermi level: -5.61605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65256    0.13117
  0   340     -5.61453    0.11027
  0   341     -5.60479    0.10487
  0   342     -5.60064    0.10257

  1   339     -5.73003    0.33674
  1   340     -5.64642    0.25571
  1   341     -5.62305    0.23000
  1   342     -5.59087    0.19439



Forces in eV/Ang:
  0 O    -0.00001   -0.01732    2.00267
  1 Ru    0.00005   -0.00720   -2.37669
  2 Ru   -0.00002   -0.00968    1.49214
  3 O    -1.15942    0.00121   -0.56701
  4 O     1.15943    0.00119   -0.56701
  5 O    -0.00005   -0.01395   -0.17232
  6 O     0.00003   -0.01701    0.36827
  7 Ru   -0.00002    0.00089   -0.13322
  8 Ru    0.00016   -0.02864    0.19345
  9 O    -0.78765    0.00411    0.06660
 10 O     0.78770    0.00411    0.06681
 11 O    -0.00036   -0.01341   -0.10032
 12 O     0.00038   -0.02537   -0.00079
 13 Ru   -0.00045   -0.12615    0.07903
 14 Ru    0.00156    0.00114    0.02289
 15 O    -0.01396   -0.00198   -0.00093
 16 O     0.01456   -0.00173   -0.00051
 17 O     0.00062   -0.08282    0.18070
 18 O    -0.00109   -0.01279   -0.01349
 19 Ru    0.00197    0.00471    0.03109
 20 Ru   -0.00378    0.22350   -0.56023
 21 O    -0.15567    0.21493    0.15034
 22 O     0.15826    0.21823    0.15235
 23 O    -0.00023   -0.01567   -0.00775
 24 O    -0.00005   -0.00266    1.98182
 25 Ru    0.00006    0.01870   -2.40252
 26 Ru   -0.00000    0.00199    1.51739
 27 O    -1.21543   -0.00298   -0.59292
 28 O     1.21543   -0.00300   -0.59293
 29 O    -0.00004    0.00150   -0.25735
 30 O     0.00001    0.00339    0.36255
 31 Ru   -0.00003    0.01368   -0.16592
 32 Ru    0.00016   -0.04800    0.22233
 33 O    -0.84963   -0.00295    0.01853
 34 O     0.84968   -0.00288    0.01876
 35 O    -0.00020   -0.01471   -0.13997
 36 O    -0.00008   -0.01500   -0.03271
 37 Ru    0.00105    0.17559   -0.01660
 38 Ru    0.00152   -0.00205    0.01277
 39 O    -0.00106    0.00562   -0.01218
 40 O     0.00157    0.00513   -0.01229
 41 O    -0.00151   -0.07464   -0.01282
 42 O    -0.00098   -0.00214   -0.01580
 43 Ru    0.00023    0.02240   -0.06042
 44 Ru    0.00261    0.22079    0.38025
 45 O     0.29929   -0.15127   -0.84602
 46 O    -0.28235   -0.15132   -0.80601
 47 O     0.00062    0.00800   -0.02878
 48 O    -0.00000    0.02145    1.99938
 49 Ru    0.00006   -0.01207   -2.39607
 50 Ru   -0.00001    0.00738    1.49378
 51 O    -1.21510    0.00187   -0.59236
 52 O     1.21510    0.00185   -0.59237
 53 O    -0.00010    0.01307   -0.20874
 54 O     0.00002    0.01237    0.37017
 55 Ru   -0.00009   -0.01331   -0.17842
 56 Ru    0.00028    0.07156    0.20034
 57 O    -0.86893   -0.00480    0.04415
 58 O     0.86903   -0.00471    0.04443
 59 O    -0.00023    0.02454   -0.11840
 60 O     0.00017   -0.00268   -0.09220
 61 Ru    0.00023    0.02432    0.07863
 62 Ru    0.00155    0.00087    0.00434
 63 O    -0.00916   -0.00338    0.00152
 64 O     0.00897   -0.00324    0.00119
 65 O     0.00101   -0.02040    0.05863
 66 O    -0.00126    0.01230   -0.00378
 67 Ru    0.00008   -0.03034    0.02952
 68 Ru   -0.00262   -0.03973    0.04383
 69 O     0.02244   -0.00156   -0.04143
 70 O    -0.02298   -0.00274   -0.04038
 71 O    -0.00056   -0.00165   -0.03246
 72 N    -0.00791    0.06764    0.41105
 73 N    -0.07825   -0.47232    0.73686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.211087    2.471817   23.052784    ( 0.0000,  0.0000,  0.0000)
  73 N      3.230340    3.563470   23.294637    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:02:13  -5.66   +inf  -527.999564    3      1      
iter:   2  21:05:49  -5.67  -3.93  -527.997901    3      1      
iter:   3  21:09:26  -5.63  -3.37  -528.001781    3      1      
iter:   4  21:13:02  -6.05  -3.60  -527.998863    2      1      
iter:   5  21:16:39  -6.85  -4.68  -527.998799    2      1      
iter:   6  21:20:10  -6.93  -4.93  -527.998706    2      1      
iter:   7  21:23:20  -7.21  -4.82  -527.998753    2      1      
iter:   8  21:26:31  -7.63  -4.98  -527.998842    2      1      

Converged after 8 iterations.

Dipole moment: (-54.113488, -37.604096, 0.246354) |e|*Ang

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

Kinetic:       +327.576101
Potential:     -492.887310
External:        +0.000000
XC:            -377.917953
Entropy (-ST):   -1.823080
Local:          +16.141859
--------------------------
Free energy:   -528.910383
Extrapolated:  -527.998842

Fermi level: -5.61602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65247    0.13114
  0   340     -5.61446    0.11025
  0   341     -5.60487    0.10493
  0   342     -5.60069    0.10261

  1   339     -5.73006    0.33679
  1   340     -5.64638    0.25570
  1   341     -5.62302    0.23000
  1   342     -5.59089    0.19446



Forces in eV/Ang:
  0 O    -0.00001   -0.01676    2.00235
  1 Ru    0.00005   -0.00650   -2.37718
  2 Ru   -0.00002   -0.00898    1.49185
  3 O    -1.15964    0.00151   -0.56733
  4 O     1.15964    0.00150   -0.56734
  5 O    -0.00005   -0.01347   -0.17245
  6 O     0.00003   -0.01680    0.36760
  7 Ru   -0.00002    0.00134   -0.13415
  8 Ru    0.00016   -0.02823    0.19244
  9 O    -0.78747    0.00425    0.06597
 10 O     0.78752    0.00424    0.06618
 11 O    -0.00036   -0.01332   -0.10107
 12 O     0.00038   -0.02515   -0.00109
 13 Ru   -0.00042   -0.12600    0.07807
 14 Ru    0.00156    0.00147    0.02283
 15 O    -0.01385   -0.00187   -0.00108
 16 O     0.01445   -0.00162   -0.00066
 17 O     0.00059   -0.08310    0.17968
 18 O    -0.00111   -0.01245   -0.01383
 19 Ru    0.00202    0.00487    0.03245
 20 Ru   -0.00408    0.22586   -0.55836
 21 O    -0.15561    0.21510    0.15102
 22 O     0.15820    0.21850    0.15307
 23 O     0.00007   -0.01486   -0.00583
 24 O    -0.00005   -0.00323    1.98148
 25 Ru    0.00006    0.01872   -2.40378
 26 Ru   -0.00000    0.00131    1.51711
 27 O    -1.21558   -0.00297   -0.59313
 28 O     1.21558   -0.00298   -0.59314
 29 O    -0.00004    0.00103   -0.25746
 30 O     0.00001    0.00317    0.36189
 31 Ru   -0.00003    0.01375   -0.16708
 32 Ru    0.00016   -0.04837    0.22136
 33 O    -0.84946   -0.00291    0.01784
 34 O     0.84951   -0.00284    0.01807
 35 O    -0.00020   -0.01479   -0.14070
 36 O    -0.00008   -0.01516   -0.03300
 37 Ru    0.00103    0.17592   -0.01738
 38 Ru    0.00151   -0.00225    0.01285
 39 O    -0.00104    0.00568   -0.01232
 40 O     0.00155    0.00520   -0.01242
 41 O    -0.00141   -0.07462   -0.01284
 42 O    -0.00098   -0.00235   -0.01624
 43 Ru    0.00054    0.02258   -0.05702
 44 Ru    0.00229    0.21994    0.38318
 45 O     0.29829   -0.15132   -0.84376
 46 O    -0.28181   -0.15148   -0.80412
 47 O     0.00086    0.00731   -0.02677
 48 O    -0.00000    0.02144    1.99919
 49 Ru    0.00006   -0.01278   -2.39657
 50 Ru   -0.00001    0.00736    1.49327
 51 O    -1.21531    0.00153   -0.59267
 52 O     1.21531    0.00151   -0.59269
 53 O    -0.00010    0.01303   -0.20878
 54 O     0.00002    0.01235    0.36992
 55 Ru   -0.00009   -0.01382   -0.17933
 56 Ru    0.00028    0.07151    0.19957
 57 O    -0.86874   -0.00498    0.04360
 58 O     0.86884   -0.00489    0.04388
 59 O    -0.00023    0.02451   -0.11907
 60 O     0.00017   -0.00281   -0.09267
 61 Ru    0.00022    0.02381    0.07784
 62 Ru    0.00154    0.00076    0.00422
 63 O    -0.00905   -0.00356    0.00133
 64 O     0.00886   -0.00342    0.00100
 65 O     0.00101   -0.02034    0.05841
 66 O    -0.00127    0.01213   -0.00408
 67 Ru    0.00016   -0.03075    0.03152
 68 Ru   -0.00261   -0.04010    0.04515
 69 O     0.02238   -0.00195   -0.04119
 70 O    -0.02295   -0.00316   -0.04011
 71 O    -0.00053   -0.00174   -0.03114
 72 N    -0.00637    0.01731    0.40564
 73 N    -0.07375   -0.43018    0.75126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.210530    2.470399   23.052647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.228116    3.564810   23.294848    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:15:35  -4.28   +inf  -528.017406    3      1      
iter:   2  22:19:11  -3.39  -2.85  -529.380514    3      1      
iter:   3  22:22:48  -3.57  -2.05  -528.015108    2      1      
iter:   4  22:26:24  -4.19  -2.89  -528.000541    3      1      
iter:   5  22:30:00  -5.08  -3.65  -528.000871    3      1      
iter:   6  22:33:35  -5.38  -3.68  -527.998930    3      1      
iter:   7  22:37:12  -5.44  -3.96  -527.998499    3      1      
iter:   8  22:40:39  -5.54  -4.14  -527.998406    3      1      
iter:   9  22:43:51  -5.93  -4.17  -527.997754    2      1      
iter:  10  22:47:04  -6.45  -4.42  -527.998301    2      1      
iter:  11  22:50:46  -6.54  -4.39  -527.998025    2      1      
iter:  12  22:54:36  -6.99  -4.76  -527.998189    2      1      
iter:  13  22:58:26  -7.09  -4.63  -527.998114    2      1      
iter:  14  23:02:17  -7.04  -4.60  -527.998193    2      1      
iter:  15  23:06:07  -7.05  -4.67  -527.997931    2      1      
iter:  16  23:09:58  -7.43  -4.77  -527.998147    2      1      

Converged after 16 iterations.

Dipole moment: (-54.113657, -37.603104, 0.243417) |e|*Ang

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

Kinetic:       +327.128250
Potential:     -492.528243
External:        +0.000000
XC:            -377.827274
Entropy (-ST):   -1.822917
Local:          +16.140579
--------------------------
Free energy:   -528.909606
Extrapolated:  -527.998147

Fermi level: -5.61832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65502    0.13127
  0   340     -5.61671    0.11021
  0   341     -5.60722    0.10495
  0   342     -5.60305    0.10264

  1   339     -5.73220    0.33665
  1   340     -5.64889    0.25593
  1   341     -5.62525    0.22992
  1   342     -5.59333    0.19460



Forces in eV/Ang:
  0 O    -0.00001   -0.01715    2.00371
  1 Ru    0.00005   -0.00700   -2.37526
  2 Ru   -0.00002   -0.00950    1.49201
  3 O    -1.15916    0.00135   -0.56677
  4 O     1.15916    0.00134   -0.56678
  5 O    -0.00005   -0.01377   -0.17217
  6 O     0.00003   -0.01695    0.36824
  7 Ru   -0.00002    0.00100   -0.13314
  8 Ru    0.00015   -0.02864    0.19378
  9 O    -0.78743    0.00418    0.06662
 10 O     0.78748    0.00417    0.06683
 11 O    -0.00036   -0.01340   -0.10084
 12 O     0.00040   -0.02541   -0.00078
 13 Ru   -0.00037   -0.12693    0.07845
 14 Ru    0.00155    0.00128    0.02316
 15 O    -0.01405   -0.00192   -0.00080
 16 O     0.01467   -0.00170   -0.00040
 17 O     0.00046   -0.08055    0.17813
 18 O    -0.00110   -0.01255   -0.01478
 19 Ru    0.00201    0.00509    0.03380
 20 Ru   -0.00378    0.22801   -0.54666
 21 O    -0.15593    0.21466    0.14892
 22 O     0.15851    0.21826    0.15100
 23 O     0.00017   -0.01537   -0.00748
 24 O    -0.00005   -0.00284    1.98285
 25 Ru    0.00006    0.01869   -2.40128
 26 Ru   -0.00000    0.00181    1.51727
 27 O    -1.21512   -0.00297   -0.59263
 28 O     1.21512   -0.00299   -0.59264
 29 O    -0.00005    0.00134   -0.25721
 30 O     0.00001    0.00332    0.36253
 31 Ru   -0.00003    0.01372   -0.16593
 32 Ru    0.00016   -0.04800    0.22272
 33 O    -0.84942   -0.00292    0.01856
 34 O     0.84948   -0.00286    0.01879
 35 O    -0.00020   -0.01474   -0.14043
 36 O    -0.00007   -0.01498   -0.03281
 37 Ru    0.00094    0.17551   -0.01772
 38 Ru    0.00152   -0.00220    0.01306
 39 O    -0.00105    0.00565   -0.01195
 40 O     0.00157    0.00518   -0.01207
 41 O    -0.00125   -0.07534   -0.01240
 42 O    -0.00096   -0.00231   -0.01726
 43 Ru    0.00059    0.02220   -0.05423
 44 Ru    0.00194    0.21672    0.38842
 45 O     0.29762   -0.15050   -0.84378
 46 O    -0.28265   -0.15109   -0.80792
 47 O     0.00067    0.00796   -0.02814
 48 O    -0.00000    0.02143    2.00044
 49 Ru    0.00006   -0.01227   -2.39465
 50 Ru   -0.00001    0.00737    1.49367
 51 O    -1.21484    0.00171   -0.59212
 52 O     1.21483    0.00169   -0.59213
 53 O    -0.00009    0.01305   -0.20850
 54 O     0.00001    0.01237    0.37026
 55 Ru   -0.00009   -0.01344   -0.17837
 56 Ru    0.00029    0.07155    0.20075
 57 O    -0.86870   -0.00488    0.04421
 58 O     0.86880   -0.00479    0.04448
 59 O    -0.00023    0.02453   -0.11890
 60 O     0.00016   -0.00253   -0.09298
 61 Ru    0.00020    0.02459    0.07827
 62 Ru    0.00154    0.00090    0.00446
 63 O    -0.00915   -0.00345    0.00169
 64 O     0.00896   -0.00332    0.00136
 65 O     0.00099   -0.02063    0.05970
 66 O    -0.00126    0.01228   -0.00506
 67 Ru    0.00024   -0.03055    0.03278
 68 Ru   -0.00264   -0.03968    0.04147
 69 O     0.02197   -0.00198   -0.04288
 70 O    -0.02255   -0.00309   -0.04188
 71 O    -0.00051   -0.00176   -0.03227
 72 N     0.00749    0.32577    0.47346
 73 N    -0.06900   -0.73840    0.68028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209823    2.473516   23.052723    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224506    3.563014   23.291873    ( 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  23:50:48  -3.80   +inf  -528.011964    3      1      
iter:   2  23:54:00  -4.08  -3.10  -528.026478    3      1      
iter:   3  23:57:12  -4.41  -2.82  -528.010819    3      1      
iter:   4  00:00:23  -4.71  -3.19  -528.001530    2      1      
iter:   5  00:03:33  -5.08  -3.10  -527.998138    3      1      
iter:   6  00:06:43  -4.77  -3.62  -527.996048    3      1      
iter:   7  00:09:54  -4.96  -3.62  -527.995799    3      1      
iter:   8  00:13:17  -5.27  -3.59  -527.996599    2      1      
iter:   9  00:17:00  -5.83  -4.03  -527.996649    2      1      
iter:  10  00:20:47  -6.31  -4.21  -527.996507    2      1      
iter:  11  00:24:30  -6.18  -4.15  -527.997499    2      1      
iter:  12  00:28:13  -6.34  -4.14  -527.996943    2      1      
iter:  13  00:31:56  -6.44  -4.60  -527.997000    2      1      
iter:  14  00:35:39  -6.56  -4.62  -527.996907    2      1      
iter:  15  00:39:23  -6.72  -4.78  -527.996735    2      1      
iter:  16  00:43:07  -7.36  -4.86  -527.996811    2      1      
iter:  17  00:46:53  -7.77  -5.18  -527.996812    2      1      

Converged after 17 iterations.

Dipole moment: (-54.113542, -37.605458, 0.249581) |e|*Ang

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

Kinetic:       +328.005303
Potential:     -493.221595
External:        +0.000000
XC:            -378.011324
Entropy (-ST):   -1.823071
Local:          +16.142340
--------------------------
Free energy:   -528.908347
Extrapolated:  -527.996812

Fermi level: -5.61327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.64958    0.13107
  0   340     -5.61187    0.11033
  0   341     -5.60205    0.10489
  0   342     -5.59790    0.10259

  1   339     -5.72732    0.33679
  1   340     -5.64357    0.25563
  1   341     -5.62029    0.23002
  1   342     -5.58809    0.19439



Forces in eV/Ang:
  0 O    -0.00002   -0.01699    2.00191
  1 Ru    0.00005   -0.00680   -2.37761
  2 Ru   -0.00002   -0.00930    1.49163
  3 O    -1.15947    0.00138   -0.56738
  4 O     1.15947    0.00137   -0.56739
  5 O    -0.00004   -0.01373   -0.17226
  6 O     0.00003   -0.01689    0.36804
  7 Ru   -0.00002    0.00111   -0.13377
  8 Ru    0.00013   -0.02841    0.19272
  9 O    -0.78754    0.00417    0.06622
 10 O     0.78760    0.00415    0.06644
 11 O    -0.00036   -0.01342   -0.10076
 12 O     0.00043   -0.02518   -0.00103
 13 Ru   -0.00026   -0.12572    0.07774
 14 Ru    0.00154    0.00109    0.02216
 15 O    -0.01383   -0.00193   -0.00139
 16 O     0.01447   -0.00172   -0.00100
 17 O     0.00019   -0.08455    0.17936
 18 O    -0.00116   -0.01321   -0.01390
 19 Ru    0.00198    0.00451    0.03293
 20 Ru   -0.00347    0.21809   -0.57215
 21 O    -0.15539    0.21510    0.15361
 22 O     0.15801    0.21899    0.15570
 23 O     0.00035   -0.01453   -0.00279
 24 O    -0.00004   -0.00302    1.98105
 25 Ru    0.00006    0.01869   -2.40385
 26 Ru   -0.00000    0.00159    1.51688
 27 O    -1.21544   -0.00299   -0.59325
 28 O     1.21544   -0.00300   -0.59326
 29 O    -0.00005    0.00127   -0.25726
 30 O     0.00001    0.00327    0.36231
 31 Ru   -0.00003    0.01369   -0.16658
 32 Ru    0.00017   -0.04824    0.22159
 33 O    -0.84951   -0.00293    0.01813
 34 O     0.84957   -0.00287    0.01835
 35 O    -0.00021   -0.01473   -0.14044
 36 O    -0.00005   -0.01515   -0.03297
 37 Ru    0.00079    0.17598   -0.01808
 38 Ru    0.00153   -0.00201    0.01214
 39 O    -0.00106    0.00558   -0.01284
 40 O     0.00161    0.00516   -0.01294
 41 O    -0.00093   -0.07422   -0.01457
 42 O    -0.00097   -0.00178   -0.01626
 43 Ru    0.00079    0.02272   -0.05923
 44 Ru    0.00119    0.22465    0.38036
 45 O     0.29719   -0.15263   -0.83832
 46 O    -0.28432   -0.15399   -0.80838
 47 O     0.00050    0.00665   -0.02392
 48 O    -0.00000    0.02146    1.99871
 49 Ru    0.00006   -0.01245   -2.39696
 50 Ru   -0.00001    0.00740    1.49316
 51 O    -1.21515    0.00169   -0.59273
 52 O     1.21514    0.00167   -0.59275
 53 O    -0.00009    0.01305   -0.20865
 54 O     0.00001    0.01236    0.37017
 55 Ru   -0.00009   -0.01354   -0.17897
 56 Ru    0.00029    0.07158    0.19979
 57 O    -0.86881   -0.00486    0.04383
 58 O     0.86891   -0.00478    0.04410
 59 O    -0.00023    0.02455   -0.11881
 60 O     0.00016   -0.00284   -0.09233
 61 Ru    0.00012    0.02387    0.07720
 62 Ru    0.00155    0.00087    0.00380
 63 O    -0.00914   -0.00341    0.00096
 64 O     0.00895   -0.00330    0.00063
 65 O     0.00097   -0.02003    0.05719
 66 O    -0.00125    0.01233   -0.00419
 67 Ru    0.00030   -0.03055    0.03153
 68 Ru   -0.00265   -0.04054    0.04810
 69 O     0.02275   -0.00175   -0.03875
 70 O    -0.02329   -0.00263   -0.03790
 71 O    -0.00052   -0.00153   -0.02904
 72 N     0.00415   -0.32431    0.33858
 73 N    -0.04124   -0.04517    0.83738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209884    2.469651   23.053049    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224440    3.566405   23.294623    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:23:09  -3.60   +inf  -528.095646    4      1      
iter:   2  01:26:42  -2.80  -2.56  -533.203774    3      1      
iter:   3  01:30:17  -3.05  -1.76  -528.029743    3      1      
iter:   4  01:33:41  -3.89  -2.81  -528.023967    3      1      
iter:   5  01:36:52  -4.49  -2.97  -528.008327    3      1      
iter:   6  01:40:03  -4.73  -3.28  -528.000838    3      1      
iter:   7  01:43:12  -4.79  -3.63  -528.000099    3      1      
iter:   8  01:46:23  -4.67  -3.60  -527.996642    3      1      
iter:   9  01:49:35  -5.03  -4.04  -527.995595    2      1      
iter:  10  01:53:21  -5.49  -3.84  -527.998292    2      1      
iter:  11  01:57:07  -5.88  -3.73  -527.997222    2      1      
iter:  12  02:00:54  -6.03  -3.93  -527.996579    2      1      
iter:  13  02:04:41  -6.14  -4.27  -527.996958    2      1      
iter:  14  02:08:31  -6.26  -4.27  -527.996788    2      1      
iter:  15  02:12:19  -6.05  -4.42  -527.996227    2      1      
iter:  16  02:15:57  -6.52  -4.15  -527.996986    2      1      
iter:  17  02:19:26  -6.47  -4.33  -527.996507    2      1      
iter:  18  02:22:54  -6.73  -4.33  -527.996403    2      1      
iter:  19  02:26:22  -7.04  -4.41  -527.996545    2      1      
iter:  20  02:29:50  -7.10  -4.76  -527.996515    2      1      
iter:  21  02:33:19  -7.58  -4.81  -527.996464    2      1      

Converged after 21 iterations.

Dipole moment: (-54.113806, -37.601626, 0.240999) |e|*Ang

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

Kinetic:       +326.837382
Potential:     -492.304379
External:        +0.000000
XC:            -377.758914
Entropy (-ST):   -1.823509
Local:          +16.141202
--------------------------
Free energy:   -528.908219
Extrapolated:  -527.996464

Fermi level: -5.62095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65766    0.13128
  0   340     -5.61974    0.11044
  0   341     -5.60955    0.10478
  0   342     -5.60534    0.10246

  1   339     -5.73498    0.33677
  1   340     -5.65107    0.25544
  1   341     -5.62791    0.22995
  1   342     -5.59551    0.19411



Forces in eV/Ang:
  0 O    -0.00002   -0.01720    2.00247
  1 Ru    0.00005   -0.00708   -2.37816
  2 Ru   -0.00002   -0.00952    1.49263
  3 O    -1.15935    0.00124   -0.56708
  4 O     1.15935    0.00123   -0.56709
  5 O    -0.00004   -0.01381   -0.17199
  6 O     0.00003   -0.01697    0.36766
  7 Ru   -0.00002    0.00095   -0.13410
  8 Ru    0.00013   -0.02871    0.19270
  9 O    -0.78748    0.00414    0.06623
 10 O     0.78754    0.00412    0.06644
 11 O    -0.00036   -0.01340   -0.10064
 12 O     0.00043   -0.02552   -0.00089
 13 Ru   -0.00025   -0.12745    0.07714
 14 Ru    0.00153    0.00129    0.02187
 15 O    -0.01411   -0.00191   -0.00125
 16 O     0.01475   -0.00170   -0.00086
 17 O     0.00015   -0.07903    0.17752
 18 O    -0.00119   -0.01240   -0.01409
 19 Ru    0.00194    0.00529    0.02669
 20 Ru   -0.00332    0.23188   -0.53701
 21 O    -0.15571    0.21494    0.14587
 22 O     0.15836    0.21878    0.14795
 23 O     0.00032   -0.01640   -0.01203
 24 O    -0.00004   -0.00277    1.98161
 25 Ru    0.00006    0.01875   -2.40413
 26 Ru   -0.00000    0.00185    1.51788
 27 O    -1.21533   -0.00299   -0.59295
 28 O     1.21533   -0.00300   -0.59296
 29 O    -0.00005    0.00139   -0.25702
 30 O     0.00001    0.00335    0.36195
 31 Ru   -0.00003    0.01374   -0.16689
 32 Ru    0.00017   -0.04788    0.22166
 33 O    -0.84947   -0.00292    0.01824
 34 O     0.84952   -0.00286    0.01846
 35 O    -0.00021   -0.01472   -0.14024
 36 O    -0.00006   -0.01495   -0.03322
 37 Ru    0.00081    0.17543   -0.01951
 38 Ru    0.00153   -0.00211    0.01180
 39 O    -0.00091    0.00559   -0.01241
 40 O     0.00145    0.00517   -0.01251
 41 O    -0.00089   -0.07549   -0.01317
 42 O    -0.00100   -0.00270   -0.01651
 43 Ru    0.00093    0.02212   -0.06070
 44 Ru    0.00091    0.21218    0.39692
 45 O     0.29814   -0.15084   -0.84629
 46 O    -0.28516   -0.15214   -0.81611
 47 O     0.00060    0.00881   -0.03297
 48 O    -0.00000    0.02142    1.99928
 49 Ru    0.00006   -0.01224   -2.39756
 50 Ru   -0.00001    0.00734    1.49427
 51 O    -1.21502    0.00183   -0.59243
 52 O     1.21501    0.00181   -0.59244
 53 O    -0.00009    0.01305   -0.20827
 54 O     0.00001    0.01236    0.36967
 55 Ru   -0.00009   -0.01341   -0.17932
 56 Ru    0.00029    0.07150    0.19958
 57 O    -0.86877   -0.00484    0.04384
 58 O     0.86887   -0.00476    0.04411
 59 O    -0.00023    0.02452   -0.11879
 60 O     0.00016   -0.00231   -0.09373
 61 Ru    0.00012    0.02475    0.07689
 62 Ru    0.00155    0.00082    0.00316
 63 O    -0.00917   -0.00345    0.00119
 64 O     0.00898   -0.00334    0.00086
 65 O     0.00097   -0.02084    0.05888
 66 O    -0.00126    0.01248   -0.00433
 67 Ru    0.00035   -0.03059    0.02454
 68 Ru   -0.00263   -0.03951    0.04166
 69 O     0.02261   -0.00171   -0.04595
 70 O    -0.02313   -0.00260   -0.04506
 71 O    -0.00054   -0.00148   -0.03559
 72 N     0.00646    0.61093    0.52285
 73 N    -0.06745   -1.01431    0.60566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209844    2.472656   23.053243    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223715    3.564394   23.292474    ( 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  02:41:34  -3.75   +inf  -528.382505    3      1      
iter:   2  02:45:07  -2.26  -2.33  -546.954647    3      1      
iter:   3  02:48:40  -2.60  -1.49  -528.174497    4      1      
iter:   4  02:52:14  -3.24  -2.46  -528.011284    3      1      
iter:   5  02:55:26  -4.04  -3.01  -528.003070    3      1      
iter:   6  02:58:36  -4.29  -3.19  -528.001185    3      1      
iter:   7  03:01:46  -4.69  -3.58  -527.998868    3      1      
iter:   8  03:05:25  -4.72  -3.62  -527.996815    3      1      
iter:   9  03:09:08  -4.88  -3.58  -527.996679    2      1      
iter:  10  03:12:52  -5.51  -3.73  -527.997587    3      1      
iter:  11  03:16:37  -5.96  -3.97  -527.997109    2      1      
iter:  12  03:20:17  -6.08  -4.04  -527.997265    2      1      
iter:  13  03:23:48  -6.08  -4.23  -527.998033    2      1      
iter:  14  03:27:18  -6.76  -4.19  -527.997191    2      1      
iter:  15  03:30:47  -6.48  -4.24  -527.997302    2      1      
iter:  16  03:34:17  -6.46  -4.37  -527.997738    2      1      
iter:  17  03:37:47  -6.50  -4.21  -527.997566    2      1      
iter:  18  03:41:16  -6.90  -4.60  -527.997328    2      1      
iter:  19  03:44:45  -7.18  -4.85  -527.997457    2      1      
iter:  20  03:48:06  -7.48  -4.86  -527.997400    2      1      

Converged after 20 iterations.

Dipole moment: (-54.113559, -37.604452, 0.246984) |e|*Ang

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

Kinetic:       +327.596588
Potential:     -492.890188
External:        +0.000000
XC:            -377.933872
Entropy (-ST):   -1.823099
Local:          +16.141620
--------------------------
Free energy:   -528.908950
Extrapolated:  -527.997400

Fermi level: -5.61522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65171    0.13116
  0   340     -5.61381    0.11033
  0   341     -5.60403    0.10490
  0   342     -5.59987    0.10260

  1   339     -5.72914    0.33668
  1   340     -5.64569    0.25581
  1   341     -5.62223    0.23000
  1   342     -5.59016    0.19452



Forces in eV/Ang:
  0 O    -0.00002   -0.01717    2.00341
  1 Ru    0.00005   -0.00704   -2.37683
  2 Ru   -0.00002   -0.00950    1.49167
  3 O    -1.15906    0.00127   -0.56737
  4 O     1.15907    0.00127   -0.56738
  5 O    -0.00004   -0.01382   -0.17265
  6 O     0.00003   -0.01694    0.36861
  7 Ru   -0.00002    0.00104   -0.13290
  8 Ru    0.00012   -0.02854    0.19366
  9 O    -0.78760    0.00416    0.06653
 10 O     0.78766    0.00413    0.06674
 11 O    -0.00036   -0.01345   -0.10054
 12 O     0.00044   -0.02525   -0.00074
 13 Ru   -0.00022   -0.12602    0.07795
 14 Ru    0.00153    0.00113    0.02219
 15 O    -0.01408   -0.00194   -0.00159
 16 O     0.01472   -0.00174   -0.00121
 17 O     0.00006   -0.08265    0.17711
 18 O    -0.00120   -0.01311   -0.01439
 19 Ru    0.00193    0.00531    0.03408
 20 Ru   -0.00324    0.21994   -0.56287
 21 O    -0.15561    0.21521    0.15334
 22 O     0.15827    0.21909    0.15543
 23 O     0.00035   -0.01425   -0.00273
 24 O    -0.00004   -0.00279    1.98255
 25 Ru    0.00006    0.01871   -2.40281
 26 Ru   -0.00000    0.00183    1.51693
 27 O    -1.21505   -0.00299   -0.59325
 28 O     1.21505   -0.00300   -0.59326
 29 O    -0.00005    0.00140   -0.25764
 30 O     0.00001    0.00334    0.36285
 31 Ru   -0.00003    0.01366   -0.16569
 32 Ru    0.00017   -0.04811    0.22257
 33 O    -0.84956   -0.00294    0.01847
 34 O     0.84962   -0.00288    0.01870
 35 O    -0.00021   -0.01472   -0.14022
 36 O    -0.00005   -0.01507   -0.03274
 37 Ru    0.00077    0.17547   -0.01839
 38 Ru    0.00153   -0.00218    0.01203
 39 O    -0.00124    0.00560   -0.01300
 40 O     0.00178    0.00519   -0.01310
 41 O    -0.00083   -0.07476   -0.01597
 42 O    -0.00100   -0.00212   -0.01682
 43 Ru    0.00100    0.02235   -0.05631
 44 Ru    0.00079    0.22220    0.38433
 45 O     0.29604   -0.15242   -0.83704
 46 O    -0.28337   -0.15396   -0.80774
 47 O     0.00055    0.00627   -0.02379
 48 O    -0.00000    0.02142    2.00019
 49 Ru    0.00006   -0.01225   -2.39622
 50 Ru   -0.00001    0.00734    1.49332
 51 O    -1.21474    0.00180   -0.59272
 52 O     1.21474    0.00178   -0.59273
 53 O    -0.00009    0.01303   -0.20903
 54 O     0.00001    0.01234    0.37057
 55 Ru   -0.00009   -0.01346   -0.17813
 56 Ru    0.00029    0.07158    0.20069
 57 O    -0.86887   -0.00483    0.04411
 58 O     0.86897   -0.00475    0.04439
 59 O    -0.00023    0.02457   -0.11861
 60 O     0.00016   -0.00264   -0.09263
 61 Ru    0.00010    0.02417    0.07723
 62 Ru    0.00155    0.00102    0.00364
 63 O    -0.00935   -0.00338    0.00075
 64 O     0.00915   -0.00328    0.00044
 65 O     0.00097   -0.02005    0.05682
 66 O    -0.00126    0.01258   -0.00461
 67 Ru    0.00036   -0.03096    0.03213
 68 Ru   -0.00264   -0.04039    0.04642
 69 O     0.02228   -0.00217   -0.03920
 70 O    -0.02280   -0.00300   -0.03834
 71 O    -0.00054   -0.00128   -0.02863
 72 N    -0.00018   -0.06541    0.38464
 73 N    -0.04989   -0.31010    0.77152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209670    2.472200   23.053472    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222662    3.565250   23.292547    ( 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  03:56:29  -4.84   +inf  -528.013869    3      1      
iter:   2  04:00:03  -3.31  -2.84  -529.846254    3      1      
iter:   3  04:03:38  -3.53  -1.98  -528.002256    3      1      
iter:   4  04:06:56  -4.31  -3.39  -527.999766    3      1      
iter:   5  04:10:08  -4.97  -3.78  -527.999186    2      1      
iter:   6  04:13:19  -5.27  -3.83  -527.997967    2      1      
iter:   7  04:16:35  -5.67  -4.23  -527.997697    2      1      
iter:   8  04:20:21  -5.91  -4.35  -527.997500    2      1      
iter:   9  04:24:06  -6.35  -4.43  -527.997201    2      1      
iter:  10  04:27:51  -6.84  -4.80  -527.997407    2      1      
iter:  11  04:31:37  -7.16  -4.62  -527.997433    2      1      
iter:  12  04:35:22  -7.25  -4.54  -527.997245    2      1      
iter:  13  04:39:07  -7.58  -5.02  -527.997262    2      1      

Converged after 13 iterations.

Dipole moment: (-54.113663, -37.604137, 0.245981) |e|*Ang

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

Kinetic:       +327.416225
Potential:     -492.750993
External:        +0.000000
XC:            -377.890723
Entropy (-ST):   -1.823072
Local:          +16.139765
--------------------------
Free energy:   -528.908799
Extrapolated:  -527.997262

Fermi level: -5.61628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65280    0.13118
  0   340     -5.61493    0.11036
  0   341     -5.60505    0.10488
  0   342     -5.60087    0.10257

  1   339     -5.73023    0.33671
  1   340     -5.64669    0.25575
  1   341     -5.62322    0.22993
  1   342     -5.59110    0.19439



Forces in eV/Ang:
  0 O    -0.00002   -0.01686    2.00273
  1 Ru    0.00005   -0.00676   -2.37639
  2 Ru   -0.00002   -0.00920    1.49240
  3 O    -1.15981    0.00140   -0.56695
  4 O     1.15981    0.00139   -0.56696
  5 O    -0.00004   -0.01362   -0.17233
  6 O     0.00003   -0.01688    0.36762
  7 Ru   -0.00002    0.00107   -0.13459
  8 Ru    0.00011   -0.02851    0.19240
  9 O    -0.78764    0.00418    0.06609
 10 O     0.78770    0.00415    0.06631
 11 O    -0.00035   -0.01346   -0.10116
 12 O     0.00045   -0.02526   -0.00103
 13 Ru   -0.00018   -0.12701    0.07733
 14 Ru    0.00152    0.00109    0.02238
 15 O    -0.01396   -0.00200   -0.00125
 16 O     0.01459   -0.00181   -0.00088
 17 O    -0.00007   -0.08174    0.17684
 18 O    -0.00122   -0.01295   -0.01475
 19 Ru    0.00184    0.00453    0.03263
 20 Ru   -0.00256    0.22654   -0.55288
 21 O    -0.15583    0.21515    0.15148
 22 O     0.15853    0.21907    0.15353
 23 O     0.00014   -0.01452   -0.00463
 24 O    -0.00004   -0.00309    1.98187
 25 Ru    0.00006    0.01875   -2.40279
 26 Ru   -0.00000    0.00158    1.51765
 27 O    -1.21576   -0.00296   -0.59281
 28 O     1.21577   -0.00297   -0.59282
 29 O    -0.00005    0.00123   -0.25734
 30 O     0.00001    0.00326    0.36190
 31 Ru   -0.00003    0.01378   -0.16760
 32 Ru    0.00017   -0.04810    0.22139
 33 O    -0.84961   -0.00291    0.01799
 34 O     0.84967   -0.00286    0.01821
 35 O    -0.00021   -0.01465   -0.14078
 36 O    -0.00006   -0.01498   -0.03327
 37 Ru    0.00073    0.17574   -0.01897
 38 Ru    0.00154   -0.00191    0.01229
 39 O    -0.00095    0.00564   -0.01257
 40 O     0.00151    0.00523   -0.01268
 41 O    -0.00074   -0.07472   -0.01419
 42 O    -0.00102   -0.00188   -0.01714
 43 Ru    0.00083    0.02249   -0.05480
 44 Ru    0.00052    0.21738    0.39541
 45 O     0.29443   -0.15241   -0.83432
 46 O    -0.28253   -0.15408   -0.80821
 47 O     0.00030    0.00705   -0.02579
 48 O    -0.00000    0.02140    1.99953
 49 Ru    0.00006   -0.01257   -2.39581
 50 Ru   -0.00001    0.00731    1.49394
 51 O    -1.21547    0.00163   -0.59229
 52 O     1.21547    0.00161   -0.59231
 53 O    -0.00009    0.01300   -0.20860
 54 O     0.00001    0.01237    0.36986
 55 Ru   -0.00009   -0.01357   -0.17979
 56 Ru    0.00029    0.07154    0.19955
 57 O    -0.86891   -0.00486    0.04374
 58 O     0.86901   -0.00479    0.04402
 59 O    -0.00023    0.02453   -0.11916
 60 O     0.00015   -0.00269   -0.09353
 61 Ru    0.00007    0.02442    0.07707
 62 Ru    0.00155    0.00078    0.00387
 63 O    -0.00917   -0.00336    0.00119
 64 O     0.00898   -0.00327    0.00088
 65 O     0.00096   -0.02029    0.05831
 66 O    -0.00126    0.01224   -0.00494
 67 Ru    0.00035   -0.03029    0.03127
 68 Ru   -0.00264   -0.04052    0.04584
 69 O     0.02258   -0.00197   -0.04123
 70 O    -0.02306   -0.00268   -0.04047
 71 O    -0.00057   -0.00168   -0.03106
 72 N    -0.00173    0.05295    0.42240
 73 N    -0.05564   -0.44978    0.74903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209258    2.471303   23.054217    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220146    3.567016   23.292392    ( 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  04:58:00  -4.36   +inf  -528.005266    3      1      
iter:   2  05:01:36  -3.53  -2.96  -529.118055    3      1      
iter:   3  05:05:12  -3.71  -2.09  -527.997298    3      1      
iter:   4  05:08:48  -4.57  -3.46  -527.998518    3      1      
iter:   5  05:12:23  -5.20  -3.66  -527.998179    3      1      
iter:   6  05:15:57  -5.36  -3.76  -527.996508    3      1      
iter:   7  05:19:32  -5.45  -4.11  -527.996684    3      1      
iter:   8  05:23:09  -5.68  -4.17  -527.996428    2      1      
iter:   9  05:26:25  -6.19  -4.32  -527.995953    2      1      
iter:  10  05:29:37  -6.70  -4.46  -527.996259    2      1      
iter:  11  05:32:50  -7.04  -4.55  -527.996535    2      1      
iter:  12  05:36:08  -7.06  -4.35  -527.996184    2      1      
iter:  13  05:39:51  -7.09  -4.83  -527.996210    2      1      
iter:  14  05:43:33  -7.23  -4.84  -527.996279    2      1      
iter:  15  05:47:17  -7.15  -4.90  -527.996118    2      1      
iter:  16  05:50:54  -7.62  -4.76  -527.996305    2      1      

Converged after 16 iterations.

Dipole moment: (-54.113792, -37.602637, 0.243064) |e|*Ang

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

Kinetic:       +327.059687
Potential:     -492.470848
External:        +0.000000
XC:            -377.814282
Entropy (-ST):   -1.823056
Local:          +16.140665
--------------------------
Free energy:   -528.907833
Extrapolated:  -527.996305

Fermi level: -5.61859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65526    0.13126
  0   340     -5.61727    0.11038
  0   341     -5.60739    0.10490
  0   342     -5.60321    0.10258

  1   339     -5.73243    0.33662
  1   340     -5.64915    0.25591
  1   341     -5.62549    0.22988
  1   342     -5.59350    0.19449



Forces in eV/Ang:
  0 O    -0.00002   -0.01702    2.00360
  1 Ru    0.00005   -0.00687   -2.37479
  2 Ru   -0.00002   -0.00935    1.49263
  3 O    -1.15921    0.00135   -0.56664
  4 O     1.15921    0.00135   -0.56665
  5 O    -0.00004   -0.01369   -0.17199
  6 O     0.00002   -0.01693    0.36836
  7 Ru   -0.00002    0.00108   -0.13322
  8 Ru    0.00010   -0.02860    0.19375
  9 O    -0.78751    0.00421    0.06674
 10 O     0.78757    0.00417    0.06696
 11 O    -0.00035   -0.01339   -0.10073
 12 O     0.00047   -0.02544   -0.00071
 13 Ru   -0.00010   -0.12736    0.07858
 14 Ru    0.00151    0.00132    0.02288
 15 O    -0.01414   -0.00191   -0.00098
 16 O     0.01479   -0.00174   -0.00062
 17 O    -0.00028   -0.07888    0.17797
 18 O    -0.00123   -0.01260   -0.01479
 19 Ru    0.00183    0.00536    0.03177
 20 Ru   -0.00206    0.22497   -0.54852
 21 O    -0.15642    0.21550    0.14907
 22 O     0.15910    0.21972    0.15120
 23 O     0.00037   -0.01530   -0.00821
 24 O    -0.00003   -0.00296    1.98275
 25 Ru    0.00006    0.01871   -2.40101
 26 Ru   -0.00000    0.00168    1.51789
 27 O    -1.21517   -0.00297   -0.59251
 28 O     1.21517   -0.00298   -0.59252
 29 O    -0.00005    0.00128   -0.25704
 30 O     0.00001    0.00331    0.36264
 31 Ru   -0.00003    0.01374   -0.16608
 32 Ru    0.00017   -0.04806    0.22277
 33 O    -0.84948   -0.00292    0.01868
 34 O     0.84954   -0.00287    0.01890
 35 O    -0.00021   -0.01475   -0.14035
 36 O    -0.00004   -0.01488   -0.03309
 37 Ru    0.00064    0.17546   -0.01843
 38 Ru    0.00155   -0.00222    0.01277
 39 O    -0.00101    0.00562   -0.01223
 40 O     0.00157    0.00525   -0.01234
 41 O    -0.00052   -0.07552   -0.01316
 42 O    -0.00099   -0.00245   -0.01721
 43 Ru    0.00091    0.02222   -0.05576
 44 Ru    0.00007    0.21598    0.39492
 45 O     0.29503   -0.15276   -0.83763
 46 O    -0.28469   -0.15517   -0.81543
 47 O     0.00015    0.00777   -0.02899
 48 O    -0.00000    0.02142    2.00040
 49 Ru    0.00006   -0.01242   -2.39418
 50 Ru   -0.00001    0.00736    1.49422
 51 O    -1.21489    0.00170   -0.59199
 52 O     1.21488    0.00168   -0.59201
 53 O    -0.00009    0.01302   -0.20828
 54 O     0.00001    0.01237    0.37048
 55 Ru   -0.00009   -0.01353   -0.17844
 56 Ru    0.00029    0.07159    0.20076
 57 O    -0.86877   -0.00488    0.04433
 58 O     0.86887   -0.00481    0.04460
 59 O    -0.00023    0.02454   -0.11881
 60 O     0.00015   -0.00231   -0.09368
 61 Ru    0.00002    0.02451    0.07827
 62 Ru    0.00155    0.00089    0.00411
 63 O    -0.00928   -0.00343    0.00148
 64 O     0.00908   -0.00335    0.00117
 65 O     0.00094   -0.02055    0.05951
 66 O    -0.00124    0.01241   -0.00500
 67 Ru    0.00041   -0.03080    0.03024
 68 Ru   -0.00263   -0.04035    0.04174
 69 O     0.02240   -0.00213   -0.04332
 70 O    -0.02288   -0.00272   -0.04267
 71 O    -0.00055   -0.00158   -0.03288
 72 N     0.00746    0.36612    0.46816
 73 N    -0.03217   -0.75944    0.67575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209048    2.472022   23.054742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218492    3.567270   23.291321    ( 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  06:00:34  -4.71   +inf  -528.006716    3      1      
iter:   2  06:04:15  -3.48  -2.93  -529.199225    3      1      
iter:   3  06:08:01  -3.69  -2.08  -528.003282    3      1      
iter:   4  06:11:47  -4.27  -3.11  -527.997435    3      1      
iter:   5  06:15:31  -4.88  -3.94  -527.996677    2      1      
iter:   6  06:19:14  -5.35  -4.19  -527.995862    2      1      
iter:   7  06:22:56  -5.91  -4.43  -527.995961    2      1      
iter:   8  06:26:28  -6.12  -4.47  -527.995785    2      1      
iter:   9  06:30:04  -6.57  -4.72  -527.995764    2      1      
iter:  10  06:33:40  -7.02  -4.72  -527.995791    2      1      
iter:  11  06:37:15  -7.10  -4.81  -527.996451    2      1      
iter:  12  06:40:50  -7.32  -4.21  -527.995866    2      1      
iter:  13  06:44:18  -7.72  -5.09  -527.995900    2      1      

Converged after 13 iterations.

Dipole moment: (-54.113689, -37.602651, 0.243633) |e|*Ang

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

Kinetic:       +327.239391
Potential:     -492.621225
External:        +0.000000
XC:            -377.844935
Entropy (-ST):   -1.823061
Local:          +16.142400
--------------------------
Free energy:   -528.907430
Extrapolated:  -527.995900

Fermi level: -5.61799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65458    0.13121
  0   340     -5.61677    0.11043
  0   341     -5.60673    0.10486
  0   342     -5.60254    0.10254

  1   339     -5.73187    0.33665
  1   340     -5.64853    0.25589
  1   341     -5.62491    0.22991
  1   342     -5.59283    0.19441



Forces in eV/Ang:
  0 O    -0.00002   -0.01711    2.00406
  1 Ru    0.00005   -0.00687   -2.37533
  2 Ru   -0.00002   -0.00943    1.49217
  3 O    -1.15950    0.00133   -0.56676
  4 O     1.15950    0.00132   -0.56677
  5 O    -0.00003   -0.01376   -0.17236
  6 O     0.00002   -0.01693    0.36792
  7 Ru   -0.00002    0.00115   -0.13409
  8 Ru    0.00009   -0.02859    0.19322
  9 O    -0.78767    0.00422    0.06619
 10 O     0.78774    0.00418    0.06641
 11 O    -0.00035   -0.01343   -0.10108
 12 O     0.00049   -0.02543   -0.00101
 13 Ru   -0.00003   -0.12713    0.07839
 14 Ru    0.00149    0.00126    0.02230
 15 O    -0.01416   -0.00185   -0.00153
 16 O     0.01482   -0.00169   -0.00118
 17 O    -0.00047   -0.07885    0.17948
 18 O    -0.00130   -0.01277   -0.01439
 19 Ru    0.00172    0.00578    0.03174
 20 Ru   -0.00146    0.21860   -0.55700
 21 O    -0.15625    0.21561    0.15041
 22 O     0.15900    0.21986    0.15249
 23 O     0.00021   -0.01557   -0.00847
 24 O    -0.00003   -0.00295    1.98322
 25 Ru    0.00005    0.01863   -2.40139
 26 Ru   -0.00000    0.00167    1.51737
 27 O    -1.21547   -0.00300   -0.59262
 28 O     1.21548   -0.00300   -0.59263
 29 O    -0.00005    0.00130   -0.25737
 30 O     0.00001    0.00329    0.36225
 31 Ru   -0.00002    0.01364   -0.16694
 32 Ru    0.00017   -0.04815    0.22220
 33 O    -0.84963   -0.00297    0.01820
 34 O     0.84969   -0.00292    0.01842
 35 O    -0.00021   -0.01477   -0.14073
 36 O    -0.00005   -0.01490   -0.03354
 37 Ru    0.00058    0.17542   -0.01912
 38 Ru    0.00155   -0.00231    0.01215
 39 O    -0.00100    0.00557   -0.01282
 40 O     0.00157    0.00520   -0.01291
 41 O    -0.00035   -0.07549   -0.01427
 42 O    -0.00105   -0.00248   -0.01679
 43 Ru    0.00094    0.02219   -0.05881
 44 Ru   -0.00049    0.21875    0.39139
 45 O     0.29611   -0.15358   -0.83843
 46 O    -0.28665   -0.15622   -0.81977
 47 O    -0.00001    0.00786   -0.02886
 48 O    -0.00000    0.02150    2.00088
 49 Ru    0.00006   -0.01233   -2.39460
 50 Ru   -0.00001    0.00744    1.49371
 51 O    -1.21518    0.00175   -0.59213
 52 O     1.21518    0.00173   -0.59214
 53 O    -0.00009    0.01308   -0.20866
 54 O     0.00001    0.01239    0.36997
 55 Ru   -0.00009   -0.01351   -0.17932
 56 Ru    0.00029    0.07166    0.20015
 57 O    -0.86894   -0.00485    0.04381
 58 O     0.86903   -0.00478    0.04408
 59 O    -0.00023    0.02460   -0.11924
 60 O     0.00014   -0.00218   -0.09385
 61 Ru   -0.00002    0.02445    0.07759
 62 Ru    0.00155    0.00102    0.00361
 63 O    -0.00933   -0.00343    0.00088
 64 O     0.00913   -0.00336    0.00058
 65 O     0.00094   -0.02051    0.05873
 66 O    -0.00125    0.01258   -0.00472
 67 Ru    0.00043   -0.03114    0.02970
 68 Ru   -0.00262   -0.04037    0.04367
 69 O     0.02277   -0.00196   -0.04166
 70 O    -0.02318   -0.00238   -0.04110
 71 O    -0.00060   -0.00142   -0.03206
 72 N    -0.00117    0.30387    0.44367
 73 N    -0.02852   -0.67621    0.68930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.208449    2.473601   23.055558    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215176    3.568065   23.289189    ( 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  06:53:02  -4.27   +inf  -527.999015    3      1      
iter:   2  06:56:18  -3.94  -3.12  -528.314710    3      1      
iter:   3  06:59:35  -4.08  -2.37  -528.002654    3      1      
iter:   4  07:02:52  -4.53  -3.02  -527.994901    3      1      
iter:   5  07:06:08  -5.11  -4.14  -527.994548    2      1      
iter:   6  07:09:25  -5.55  -4.36  -527.993861    3      1      
iter:   7  07:12:41  -5.71  -3.98  -527.994256    3      1      
iter:   8  07:15:56  -6.14  -4.35  -527.994223    2      1      
iter:   9  07:19:13  -6.58  -4.43  -527.994317    2      1      
iter:  10  07:22:29  -6.98  -4.56  -527.994504    2      1      
iter:  11  07:25:45  -7.38  -4.88  -527.994456    2      1      
iter:  12  07:29:02  -7.43  -4.97  -527.994377    2      1      

Converged after 12 iterations.

Dipole moment: (-54.113660, -37.603118, 0.245227) |e|*Ang

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

Kinetic:       +327.446807
Potential:     -492.782366
External:        +0.000000
XC:            -377.890006
Entropy (-ST):   -1.823378
Local:          +16.142878
--------------------------
Free energy:   -528.906066
Extrapolated:  -527.994377

Fermi level: -5.61707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65348    0.13112
  0   340     -5.61619    0.11063
  0   341     -5.60563    0.10477
  0   342     -5.60145    0.10245

  1   339     -5.73113    0.33679
  1   340     -5.64725    0.25550
  1   341     -5.62403    0.22995
  1   342     -5.59163    0.19410



Forces in eV/Ang:
  0 O    -0.00003   -0.01707    2.00209
  1 Ru    0.00005   -0.00690   -2.37767
  2 Ru   -0.00002   -0.00941    1.49253
  3 O    -1.15958    0.00133   -0.56722
  4 O     1.15958    0.00132   -0.56723
  5 O    -0.00003   -0.01375   -0.17229
  6 O     0.00002   -0.01692    0.36770
  7 Ru   -0.00002    0.00107   -0.13447
  8 Ru    0.00007   -0.02858    0.19236
  9 O    -0.78766    0.00419    0.06605
 10 O     0.78773    0.00415    0.06629
 11 O    -0.00034   -0.01342   -0.10073
 12 O     0.00052   -0.02537   -0.00075
 13 Ru    0.00008   -0.12748    0.07814
 14 Ru    0.00147    0.00113    0.02169
 15 O    -0.01408   -0.00190   -0.00148
 16 O     0.01475   -0.00177   -0.00116
 17 O    -0.00078   -0.07968    0.18019
 18 O    -0.00133   -0.01304   -0.01356
 19 Ru    0.00169    0.00528    0.02883
 20 Ru   -0.00062    0.21824   -0.56270
 21 O    -0.15615    0.21614    0.15102
 22 O     0.15892    0.22068    0.15313
 23 O     0.00022   -0.01526   -0.00767
 24 O    -0.00003   -0.00294    1.98124
 25 Ru    0.00005    0.01870   -2.40379
 26 Ru   -0.00001    0.00169    1.51776
 27 O    -1.21555   -0.00299   -0.59309
 28 O     1.21555   -0.00300   -0.59310
 29 O    -0.00005    0.00132   -0.25729
 30 O     0.00001    0.00330    0.36200
 31 Ru   -0.00002    0.01372   -0.16732
 32 Ru    0.00017   -0.04808    0.22135
 33 O    -0.84962   -0.00292    0.01803
 34 O     0.84967   -0.00288    0.01825
 35 O    -0.00022   -0.01470   -0.14039
 36 O    -0.00004   -0.01493   -0.03346
 37 Ru    0.00043    0.17594   -0.01929
 38 Ru    0.00157   -0.00200    0.01173
 39 O    -0.00089    0.00558   -0.01289
 40 O     0.00149    0.00525   -0.01300
 41 O    -0.00006   -0.07494   -0.01498
 42 O    -0.00103   -0.00221   -0.01592
 43 Ru    0.00103    0.02262   -0.06165
 44 Ru   -0.00140    0.21853    0.39690
 45 O     0.29482   -0.15570   -0.83481
 46 O    -0.28764   -0.15898   -0.82341
 47 O    -0.00023    0.00768   -0.02857
 48 O    -0.00000    0.02145    1.99890
 49 Ru    0.00005   -0.01236   -2.39699
 50 Ru   -0.00001    0.00740    1.49411
 51 O    -1.21526    0.00174   -0.59258
 52 O     1.21526    0.00173   -0.59260
 53 O    -0.00009    0.01304   -0.20856
 54 O     0.00001    0.01237    0.36977
 55 Ru   -0.00009   -0.01351   -0.17965
 56 Ru    0.00029    0.07159    0.19930
 57 O    -0.86892   -0.00485    0.04369
 58 O     0.86901   -0.00479    0.04396
 59 O    -0.00023    0.02452   -0.11889
 60 O     0.00013   -0.00223   -0.09366
 61 Ru   -0.00010    0.02431    0.07739
 62 Ru    0.00155    0.00083    0.00329
 63 O    -0.00929   -0.00341    0.00082
 64 O     0.00909   -0.00337    0.00052
 65 O     0.00091   -0.02034    0.05799
 66 O    -0.00124    0.01254   -0.00385
 67 Ru    0.00058   -0.03109    0.02684
 68 Ru   -0.00265   -0.04120    0.04654
 69 O     0.02363   -0.00156   -0.04203
 70 O    -0.02405   -0.00180   -0.04160
 71 O    -0.00059   -0.00147   -0.03224
 72 N    -0.00442    0.14748    0.41250
 73 N    -0.00655   -0.52484    0.74699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204353    2.484718   23.061039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.192726    3.573367   23.274486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:39  -2.63   +inf  -528.568626    3      1      
iter:   2  07:57:55  -2.04  -2.24  -554.649075    35     1      
iter:   3  08:01:11  -2.41  -1.43  -528.419002    4      1      
iter:   4  08:04:27  -2.97  -2.27  -528.019293    4      1      
iter:   5  08:07:44  -3.69  -2.78  -527.995106    3      1      
iter:   6  08:11:00  -3.90  -3.00  -527.987685    3      1      
iter:   7  08:14:17  -4.27  -3.41  -527.983059    3      1      
iter:   8  08:17:34  -4.21  -3.33  -527.978837    3      1      
iter:   9  08:20:52  -4.32  -3.30  -527.977510    2      1      
iter:  10  08:24:09  -4.96  -3.41  -527.978864    3      1      
iter:  11  08:27:26  -5.44  -3.70  -527.977816    2      1      
iter:  12  08:30:43  -5.53  -3.77  -527.978351    2      1      
iter:  13  08:34:00  -5.60  -4.08  -527.979639    3      1      
iter:  14  08:37:17  -6.12  -3.94  -527.977675    3      1      
iter:  15  08:40:32  -5.84  -3.78  -527.978658    3      1      
iter:  16  08:43:47  -5.94  -4.17  -527.979849    3      1      
iter:  17  08:47:02  -6.06  -3.86  -527.978779    2      1      
iter:  18  08:50:18  -6.39  -4.45  -527.978162    2      1      
iter:  19  08:53:34  -6.73  -4.24  -527.978648    2      1      
iter:  20  08:56:49  -6.82  -4.62  -527.978496    2      1      
iter:  21  09:00:05  -7.13  -4.68  -527.978377    2      1      
iter:  22  09:03:20  -7.23  -4.69  -527.978528    2      1      
iter:  23  09:06:36  -7.44  -4.70  -527.978603    2      1      

Converged after 23 iterations.

Dipole moment: (-54.113565, -37.607755, 0.257134) |e|*Ang

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

Kinetic:       +328.984849
Potential:     -493.978752
External:        +0.000000
XC:            -378.212041
Entropy (-ST):   -1.822752
Local:          +16.138717
--------------------------
Free energy:   -528.889979
Extrapolated:  -527.978603

Fermi level: -5.60616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.64186    0.13074
  0   340     -5.60571    0.11086
  0   341     -5.59522    0.10504
  0   342     -5.59115    0.10279

  1   339     -5.72019    0.33677
  1   340     -5.63677    0.25597
  1   341     -5.61314    0.22998
  1   342     -5.58143    0.19489



Forces in eV/Ang:
  0 O    -0.00006   -0.01751    2.00315
  1 Ru    0.00006   -0.00723   -2.37673
  2 Ru   -0.00002   -0.00995    1.49036
  3 O    -1.15832    0.00113   -0.56742
  4 O     1.15831    0.00114   -0.56744
  5 O     0.00001   -0.01409   -0.17295
  6 O     0.00001   -0.01704    0.36852
  7 Ru   -0.00002    0.00090   -0.13318
  8 Ru   -0.00005   -0.02883    0.19326
  9 O    -0.78735    0.00419    0.06653
 10 O     0.78744    0.00407    0.06681
 11 O    -0.00032   -0.01353   -0.10028
 12 O     0.00072   -0.02538    0.00038
 13 Ru    0.00079   -0.12835    0.08057
 14 Ru    0.00138    0.00075    0.02348
 15 O    -0.01408   -0.00201   -0.00061
 16 O     0.01487   -0.00205   -0.00039
 17 O    -0.00258   -0.08086    0.18431
 18 O    -0.00161   -0.01381   -0.01471
 19 Ru    0.00163    0.00373    0.03593
 20 Ru    0.00210    0.19697   -0.62648
 21 O    -0.15919    0.21901    0.15831
 22 O     0.16210    0.22579    0.16091
 23 O     0.00248   -0.01335    0.00417
 24 O     0.00002   -0.00262    1.98234
 25 Ru    0.00004    0.01853   -2.40217
 26 Ru   -0.00001    0.00212    1.51557
 27 O    -1.21437   -0.00306   -0.59333
 28 O     1.21438   -0.00305   -0.59335
 29 O    -0.00008    0.00171   -0.25794
 30 O     0.00002    0.00341    0.36273
 31 Ru   -0.00001    0.01356   -0.16590
 32 Ru    0.00020   -0.04821    0.22234
 33 O    -0.84924   -0.00300    0.01851
 34 O     0.84930   -0.00300    0.01869
 35 O    -0.00024   -0.01469   -0.14019
 36 O     0.00006   -0.01451   -0.03339
 37 Ru   -0.00041    0.17769   -0.01695
 38 Ru    0.00164   -0.00216    0.01342
 39 O    -0.00089    0.00555   -0.01232
 40 O     0.00160    0.00547   -0.01236
 41 O     0.00220   -0.07412   -0.01527
 42 O    -0.00099   -0.00230   -0.01671
 43 Ru    0.00281    0.02337   -0.05607
 44 Ru   -0.00695    0.22738    0.39728
 45 O     0.28527   -0.16843   -0.81183
 46 O    -0.29226   -0.17735   -0.83534
 47 O    -0.00042    0.00560   -0.01646
 48 O    -0.00000    0.02158    1.99987
 49 Ru    0.00004   -0.01186   -2.39579
 50 Ru   -0.00001    0.00752    1.49203
 51 O    -1.21404    0.00199   -0.59281
 52 O     1.21405    0.00199   -0.59282
 53 O    -0.00009    0.01297   -0.20935
 54 O     0.00000    0.01240    0.37028
 55 Ru   -0.00009   -0.01321   -0.17830
 56 Ru    0.00030    0.07201    0.20017
 57 O    -0.86854   -0.00470    0.04413
 58 O     0.86862   -0.00467    0.04439
 59 O    -0.00023    0.02465   -0.11842
 60 O     0.00011   -0.00213   -0.09308
 61 Ru   -0.00055    0.02316    0.07990
 62 Ru    0.00155    0.00130    0.00503
 63 O    -0.00948   -0.00322    0.00127
 64 O     0.00927   -0.00330    0.00101
 65 O     0.00079   -0.01892    0.05740
 66 O    -0.00123    0.01323   -0.00489
 67 Ru    0.00139   -0.03038    0.03466
 68 Ru   -0.00262   -0.04463    0.04662
 69 O     0.02572   -0.00015   -0.03875
 70 O    -0.02610    0.00067   -0.03905
 71 O    -0.00046   -0.00130   -0.02531
 72 N     0.02768   -1.00651    0.17564
 73 N     0.07421    0.71265    1.09104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207477    2.476347   23.056990    ( 0.0000,  0.0000,  0.0000)
  73 N      3.209299    3.570038   23.285615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:54  -2.84   +inf  -528.531053    4      1      
iter:   2  09:24:07  -2.01  -2.20  -557.595706    3      1      
iter:   3  09:27:22  -2.34  -1.41  -528.218820    4      1      
iter:   4  09:30:38  -3.05  -2.50  -528.036598    3      1      
iter:   5  09:33:55  -3.53  -2.88  -528.034345    3      1      
iter:   6  09:37:12  -3.91  -2.86  -528.001685    3      1      
iter:   7  09:40:29  -4.29  -3.37  -527.997719    3      1      
iter:   8  09:43:45  -4.39  -3.50  -527.995235    3      1      
iter:   9  09:47:02  -4.65  -3.52  -527.990584    2      1      
iter:  10  09:50:18  -5.25  -3.72  -527.992940    3      1      
iter:  11  09:53:35  -5.43  -3.78  -527.992127    2      1      
iter:  12  09:56:52  -5.54  -3.80  -527.991010    3      1      
iter:  13  10:00:07  -5.77  -3.84  -527.991387    2      1      
iter:  14  10:03:22  -5.88  -4.23  -527.991525    2      1      
iter:  15  10:06:37  -6.01  -4.30  -527.990651    2      1      
iter:  16  10:09:53  -6.05  -3.95  -527.992055    2      1      
iter:  17  10:13:09  -6.23  -4.07  -527.991186    2      1      
iter:  18  10:16:27  -6.40  -4.24  -527.990741    2      1      
iter:  19  10:19:44  -6.77  -4.08  -527.990999    2      1      
iter:  20  10:23:02  -7.02  -4.40  -527.991004    2      1      
iter:  21  10:26:19  -7.03  -4.46  -527.990842    2      1      
iter:  22  10:29:37  -7.12  -4.32  -527.991415    2      1      
iter:  23  10:32:51  -7.31  -4.49  -527.991119    2      1      
iter:  24  10:36:02  -7.55  -4.73  -527.991052    2      1      

Converged after 24 iterations.

Dipole moment: (-54.113652, -37.604157, 0.248097) |e|*Ang

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

Kinetic:       +327.737378
Potential:     -493.007162
External:        +0.000000
XC:            -377.949570
Entropy (-ST):   -1.823682
Local:          +16.140143
--------------------------
Free energy:   -528.902893
Extrapolated:  -527.991052

Fermi level: -5.61472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65097    0.13103
  0   340     -5.61411    0.11077
  0   341     -5.60345    0.10486
  0   342     -5.59933    0.10258

  1   339     -5.72899    0.33697
  1   340     -5.64462    0.25521
  1   341     -5.62176    0.23005
  1   342     -5.58941    0.19426



Forces in eV/Ang:
  0 O    -0.00003   -0.01707    1.99940
  1 Ru    0.00005   -0.00722   -2.38072
  2 Ru   -0.00002   -0.00936    1.49446
  3 O    -1.15983    0.00124   -0.56789
  4 O     1.15983    0.00124   -0.56790
  5 O    -0.00001   -0.01371   -0.17274
  6 O     0.00002   -0.01692    0.36960
  7 Ru   -0.00002    0.00083   -0.13440
  8 Ru    0.00004   -0.02856    0.19159
  9 O    -0.78757    0.00418    0.06603
 10 O     0.78764    0.00412    0.06627
 11 O    -0.00033   -0.01338   -0.10081
 12 O     0.00058   -0.02564   -0.00085
 13 Ru    0.00028   -0.12832    0.07908
 14 Ru    0.00140    0.00127    0.02259
 15 O    -0.01416   -0.00191   -0.00063
 16 O     0.01484   -0.00182   -0.00032
 17 O    -0.00125   -0.07935    0.18486
 18 O    -0.00160   -0.01253   -0.01321
 19 Ru    0.00131    0.00399    0.02597
 20 Ru   -0.00007    0.21621   -0.58165
 21 O    -0.15757    0.21737    0.14784
 22 O     0.16058    0.22179    0.14965
 23 O    -0.00038   -0.01661   -0.01118
 24 O    -0.00002   -0.00268    1.97840
 25 Ru    0.00005    0.01908   -2.40685
 26 Ru   -0.00001    0.00199    1.51985
 27 O    -1.21579   -0.00291   -0.59377
 28 O     1.21580   -0.00291   -0.59378
 29 O    -0.00005    0.00149   -0.25785
 30 O     0.00001    0.00333    0.36371
 31 Ru   -0.00002    0.01397   -0.16724
 32 Ru    0.00018   -0.04797    0.22044
 33 O    -0.84954   -0.00289    0.01801
 34 O     0.84960   -0.00286    0.01822
 35 O    -0.00022   -0.01472   -0.14061
 36 O    -0.00004   -0.01490   -0.03379
 37 Ru    0.00024    0.17726   -0.01808
 38 Ru    0.00157   -0.00195    0.01286
 39 O    -0.00085    0.00564   -0.01200
 40 O     0.00149    0.00534   -0.01207
 41 O     0.00056   -0.07481   -0.01302
 42 O    -0.00124   -0.00271   -0.01554
 43 Ru    0.00167    0.02324   -0.06540
 44 Ru   -0.00361    0.21798    0.39659
 45 O     0.29550   -0.15913   -0.83691
 46 O    -0.29090   -0.16307   -0.83505
 47 O    -0.00054    0.00958   -0.03151
 48 O    -0.00000    0.02119    1.99608
 49 Ru    0.00005   -0.01241   -2.40047
 50 Ru   -0.00001    0.00705    1.49611
 51 O    -1.21548    0.00173   -0.59321
 52 O     1.21548    0.00172   -0.59323
 53 O    -0.00009    0.01283   -0.20908
 54 O     0.00001    0.01235    0.37153
 55 Ru   -0.00009   -0.01351   -0.17964
 56 Ru    0.00029    0.07146    0.19830
 57 O    -0.86883   -0.00486    0.04366
 58 O     0.86892   -0.00480    0.04393
 59 O    -0.00023    0.02451   -0.11903
 60 O     0.00012   -0.00179   -0.09371
 61 Ru   -0.00022    0.02382    0.07868
 62 Ru    0.00154    0.00062    0.00404
 63 O    -0.00930   -0.00345    0.00146
 64 O     0.00911   -0.00345    0.00121
 65 O     0.00090   -0.02039    0.05874
 66 O    -0.00128    0.01239   -0.00356
 67 Ru    0.00073   -0.03039    0.02499
 68 Ru   -0.00264   -0.04196    0.04166
 69 O     0.02431   -0.00077   -0.04665
 70 O    -0.02450   -0.00053   -0.04637
 71 O    -0.00078   -0.00188   -0.03547
 72 N    -0.03292   -0.00916    0.36220
 73 N    -0.04155   -0.37870    0.77857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.206739    2.476713   23.057333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.206272    3.571171   23.284499    ( 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  10:46:59  -4.19   +inf  -528.170716    3      1      
iter:   2  10:50:13  -2.63  -2.50  -537.273007    3      1      
iter:   3  10:53:23  -2.89  -1.61  -527.995724    3      1      
iter:   4  10:56:38  -3.78  -3.37  -527.992161    3      1      
iter:   5  10:59:53  -4.30  -3.54  -527.990565    3      1      
iter:   6  11:03:07  -4.77  -3.60  -527.990921    3      1      
iter:   7  11:06:22  -5.01  -4.01  -527.991216    2      1      
iter:   8  11:09:37  -5.80  -4.17  -527.989732    2      1      
iter:   9  11:12:52  -5.75  -3.84  -527.990782    2      1      
iter:  10  11:16:07  -6.20  -4.32  -527.990685    2      1      
iter:  11  11:19:24  -6.57  -4.33  -527.990174    2      1      
iter:  12  11:22:41  -6.76  -4.72  -527.990017    2      1      
iter:  13  11:25:58  -7.12  -4.67  -527.990043    2      1      
iter:  14  11:29:14  -7.32  -4.90  -527.990130    2      1      
iter:  15  11:32:32  -7.58  -5.11  -527.990044    2      1      

Converged after 15 iterations.

Dipole moment: (-54.113964, -37.603846, 0.247387) |e|*Ang

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

Kinetic:       +327.646630
Potential:     -492.930934
External:        +0.000000
XC:            -377.933319
Entropy (-ST):   -1.823284
Local:          +16.139221
--------------------------
Free energy:   -528.901686
Extrapolated:  -527.990044

Fermi level: -5.61490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65120    0.13106
  0   340     -5.61425    0.11075
  0   341     -5.60361    0.10485
  0   342     -5.59943    0.10254

  1   339     -5.72894    0.33678
  1   340     -5.64517    0.25560
  1   341     -5.62183    0.22992
  1   342     -5.58966    0.19433



Forces in eV/Ang:
  0 O    -0.00004   -0.01709    2.00346
  1 Ru    0.00005   -0.00677   -2.37653
  2 Ru   -0.00002   -0.00938    1.49457
  3 O    -1.16039    0.00140   -0.56650
  4 O     1.16039    0.00140   -0.56651
  5 O    -0.00001   -0.01374   -0.17276
  6 O     0.00002   -0.01695    0.36820
  7 Ru   -0.00002    0.00117   -0.13378
  8 Ru    0.00002   -0.02863    0.19251
  9 O    -0.78765    0.00426    0.06596
 10 O     0.78772    0.00418    0.06621
 11 O    -0.00033   -0.01346   -0.10077
 12 O     0.00060   -0.02548   -0.00005
 13 Ru    0.00036   -0.12823    0.07934
 14 Ru    0.00143    0.00118    0.02260
 15 O    -0.01453   -0.00186   -0.00125
 16 O     0.01524   -0.00179   -0.00095
 17 O    -0.00145   -0.07845    0.18054
 18 O    -0.00146   -0.01299   -0.01366
 19 Ru    0.00152    0.00495    0.02974
 20 Ru    0.00052    0.21454   -0.57561
 21 O    -0.15757    0.21747    0.15064
 22 O     0.16044    0.22272    0.15278
 23 O     0.00065   -0.01465   -0.00512
 24 O    -0.00001   -0.00301    1.98264
 25 Ru    0.00005    0.01858   -2.40260
 26 Ru   -0.00001    0.00160    1.51984
 27 O    -1.21636   -0.00311   -0.59238
 28 O     1.21637   -0.00311   -0.59239
 29 O    -0.00006    0.00121   -0.25777
 30 O     0.00001    0.00326    0.36251
 31 Ru   -0.00002    0.01360   -0.16654
 32 Ru    0.00019   -0.04818    0.22161
 33 O    -0.84958   -0.00296    0.01788
 34 O     0.84964   -0.00293    0.01808
 35 O    -0.00023   -0.01477   -0.14050
 36 O     0.00000   -0.01489   -0.03327
 37 Ru    0.00010    0.17661   -0.01836
 38 Ru    0.00159   -0.00218    0.01277
 39 O    -0.00130    0.00552   -0.01274
 40 O     0.00194    0.00528   -0.01282
 41 O     0.00078   -0.07526   -0.01448
 42 O    -0.00106   -0.00248   -0.01585
 43 Ru    0.00141    0.02286   -0.05950
 44 Ru   -0.00323    0.21890    0.40178
 45 O     0.29102   -0.15984   -0.82824
 46 O    -0.28920   -0.16521   -0.83099
 47 O    -0.00070    0.00716   -0.02559
 48 O    -0.00000    0.02154    2.00031
 49 Ru    0.00005   -0.01237   -2.39568
 50 Ru   -0.00001    0.00746    1.49619
 51 O    -1.21613    0.00177   -0.59186
 52 O     1.21614    0.00176   -0.59187
 53 O    -0.00009    0.01310   -0.20900
 54 O     0.00001    0.01243    0.37033
 55 Ru   -0.00009   -0.01351   -0.17890
 56 Ru    0.00029    0.07176    0.19962
 57 O    -0.86888   -0.00486    0.04355
 58 O     0.86897   -0.00481    0.04382
 59 O    -0.00023    0.02462   -0.11887
 60 O     0.00012   -0.00194   -0.09372
 61 Ru   -0.00026    0.02398    0.07904
 62 Ru    0.00155    0.00095    0.00418
 63 O    -0.00973   -0.00337    0.00097
 64 O     0.00953   -0.00338    0.00069
 65 O     0.00086   -0.02013    0.05862
 66 O    -0.00123    0.01269   -0.00384
 67 Ru    0.00073   -0.03101    0.02775
 68 Ru   -0.00262   -0.04215    0.04430
 69 O     0.02409   -0.00137   -0.04401
 70 O    -0.02441   -0.00108   -0.04395
 71 O    -0.00061   -0.00145   -0.03086
 72 N     0.01153   -0.02827    0.36919
 73 N    -0.00386   -0.36495    0.80886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.205313    2.475580   23.056344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.197992    3.574843   23.282429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:46:47  -3.63   +inf  -527.994820    3      1      
iter:   2  11:50:03  -3.73  -3.03  -528.490327    3      1      
iter:   3  11:53:20  -3.91  -2.27  -527.999832    3      1      
iter:   4  11:56:36  -4.38  -2.93  -527.988936    3      1      
iter:   5  11:59:53  -4.97  -3.63  -527.990228    3      1      
iter:   6  12:03:10  -4.82  -3.48  -527.987641    3      1      
iter:   7  12:06:28  -4.94  -3.67  -527.986931    3      1      
iter:   8  12:09:59  -5.46  -3.85  -527.986828    2      1      
iter:   9  12:13:15  -5.63  -3.87  -527.984547    3      1      
iter:  10  12:16:32  -5.94  -3.51  -527.985585    3      1      
iter:  11  12:19:50  -6.49  -4.33  -527.986138    2      1      
iter:  12  12:23:07  -6.54  -4.22  -527.985519    2      1      
iter:  13  12:26:25  -6.30  -4.40  -527.985465    2      1      
iter:  14  12:29:43  -6.42  -4.31  -527.985686    2      1      
iter:  15  12:33:00  -6.77  -4.69  -527.985674    2      1      
iter:  16  12:36:16  -7.05  -4.71  -527.985996    2      1      
iter:  17  12:39:27  -7.28  -4.41  -527.985630    2      1      
iter:  18  12:42:43  -7.52  -4.78  -527.985877    2      1      

Converged after 18 iterations.

Dipole moment: (-54.114133, -37.601411, 0.241386) |e|*Ang

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

Kinetic:       +326.958504
Potential:     -492.380730
External:        +0.000000
XC:            -377.790691
Entropy (-ST):   -1.823075
Local:          +16.138577
--------------------------
Free energy:   -528.897415
Extrapolated:  -527.985877

Fermi level: -5.62008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65669    0.13122
  0   340     -5.61927    0.11066
  0   341     -5.60904    0.10498
  0   342     -5.60486    0.10267

  1   339     -5.73398    0.33666
  1   340     -5.65067    0.25594
  1   341     -5.62695    0.22985
  1   342     -5.59517    0.19469



Forces in eV/Ang:
  0 O    -0.00005   -0.01711    2.00363
  1 Ru    0.00005   -0.00697   -2.37535
  2 Ru   -0.00002   -0.00945    1.49182
  3 O    -1.15919    0.00129   -0.56687
  4 O     1.15919    0.00130   -0.56690
  5 O     0.00000   -0.01365   -0.17243
  6 O     0.00001   -0.01696    0.36818
  7 Ru   -0.00002    0.00100   -0.13290
  8 Ru   -0.00003   -0.02883    0.19378
  9 O    -0.78738    0.00423    0.06645
 10 O     0.78747    0.00413    0.06671
 11 O    -0.00032   -0.01344   -0.10068
 12 O     0.00068   -0.02568    0.00050
 13 Ru    0.00064   -0.12952    0.08055
 14 Ru    0.00139    0.00122    0.02363
 15 O    -0.01434   -0.00185   -0.00027
 16 O     0.01510   -0.00185   -0.00003
 17 O    -0.00218   -0.07469    0.17860
 18 O    -0.00153   -0.01289   -0.01485
 19 Ru    0.00143    0.00571    0.03525
 20 Ru    0.00208    0.21790   -0.55727
 21 O    -0.15796    0.21642    0.14975
 22 O     0.16086    0.22250    0.15204
 23 O     0.00116   -0.01583   -0.00950
 24 O     0.00001   -0.00286    1.98280
 25 Ru    0.00004    0.01875   -2.40133
 26 Ru   -0.00001    0.00182    1.51707
 27 O    -1.21515   -0.00296   -0.59272
 28 O     1.21516   -0.00295   -0.59274
 29 O    -0.00007    0.00134   -0.25755
 30 O     0.00001    0.00334    0.36242
 31 Ru   -0.00002    0.01378   -0.16576
 32 Ru    0.00020   -0.04788    0.22288
 33 O    -0.84932   -0.00290    0.01844
 34 O     0.84938   -0.00289    0.01863
 35 O    -0.00024   -0.01470   -0.14036
 36 O     0.00003   -0.01466   -0.03305
 37 Ru   -0.00023    0.17650   -0.01876
 38 Ru    0.00162   -0.00214    0.01363
 39 O    -0.00075    0.00556   -0.01170
 40 O     0.00144    0.00541   -0.01178
 41 O     0.00158   -0.07652   -0.01307
 42 O    -0.00104   -0.00237   -0.01708
 43 Ru    0.00175    0.02264   -0.05278
 44 Ru   -0.00514    0.21413    0.41358
 45 O     0.29289   -0.15810   -0.82974
 46 O    -0.29639   -0.16566   -0.84711
 47 O    -0.00113    0.00876   -0.02967
 48 O    -0.00000    0.02140    2.00046
 49 Ru    0.00004   -0.01234   -2.39470
 50 Ru   -0.00001    0.00731    1.49344
 51 O    -1.21487    0.00172   -0.59224
 52 O     1.21487    0.00172   -0.59226
 53 O    -0.00009    0.01292   -0.20855
 54 O     0.00000    0.01235    0.37020
 55 Ru   -0.00009   -0.01349   -0.17808
 56 Ru    0.00030    0.07166    0.20068
 57 O    -0.86861   -0.00486    0.04406
 58 O     0.86869   -0.00482    0.04432
 59 O    -0.00023    0.02452   -0.11891
 60 O     0.00011   -0.00174   -0.09452
 61 Ru   -0.00045    0.02465    0.08013
 62 Ru    0.00155    0.00090    0.00498
 63 O    -0.00948   -0.00338    0.00195
 64 O     0.00927   -0.00344    0.00169
 65 O     0.00081   -0.02058    0.06149
 66 O    -0.00121    0.01255   -0.00506
 67 Ru    0.00095   -0.03151    0.03434
 68 Ru   -0.00259   -0.04198    0.04156
 69 O     0.02389   -0.00146   -0.04404
 70 O    -0.02419   -0.00065   -0.04437
 71 O    -0.00057   -0.00182   -0.03330
 72 N     0.01848    0.49240    0.47992
 73 N    -0.01313   -0.89014    0.69538

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.202137    2.477857   23.054732    ( 0.0000,  0.0000,  0.0000)
  73 N      3.176862    3.582411   23.273496    ( 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  12:59:48  -2.92   +inf  -528.176139    3      1      
iter:   2  13:03:03  -2.39  -2.39  -540.947697    3      1      
iter:   3  13:06:19  -2.68  -1.57  -528.027816    4      1      
iter:   4  13:09:34  -3.46  -2.83  -527.989575    3      1      
iter:   5  13:12:49  -3.87  -3.11  -527.984386    3      1      
iter:   6  13:16:03  -4.26  -3.17  -527.974938    3      1      
iter:   7  13:19:19  -4.67  -3.65  -527.974858    3      1      
iter:   8  13:22:35  -4.65  -3.62  -527.971429    3      1      
iter:   9  13:25:53  -4.99  -4.07  -527.970450    2      1      
iter:  10  13:29:10  -5.72  -3.95  -527.972573    2      1      
iter:  11  13:32:27  -5.61  -3.82  -527.971147    2      1      
iter:  12  13:35:44  -5.83  -4.06  -527.970296    3      1      
iter:  13  13:39:02  -5.88  -3.77  -527.971185    2      1      
iter:  14  13:42:19  -6.16  -4.35  -527.970896    2      1      
iter:  15  13:45:36  -6.40  -4.39  -527.970721    2      1      
iter:  16  13:48:52  -6.42  -4.31  -527.972155    2      1      
iter:  17  13:52:08  -6.46  -3.96  -527.970889    2      1      
iter:  18  13:55:24  -6.77  -4.58  -527.970663    2      1      
iter:  19  13:58:37  -7.14  -4.29  -527.971034    2      1      
iter:  20  14:01:48  -7.53  -4.74  -527.970859    2      1      

Converged after 20 iterations.

Dipole moment: (-54.115070, -37.598134, 0.235127) |e|*Ang

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

Kinetic:       +326.339826
Potential:     -491.863480
External:        +0.000000
XC:            -377.674353
Entropy (-ST):   -1.823758
Local:          +16.139027
--------------------------
Free energy:   -528.882738
Extrapolated:  -527.970859

Fermi level: -5.62602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66287    0.13135
  0   340     -5.62599    0.11110
  0   341     -5.61468    0.10482
  0   342     -5.61049    0.10250

  1   339     -5.73995    0.33669
  1   340     -5.65613    0.25542
  1   341     -5.63282    0.22977
  1   342     -5.60069    0.19423



Forces in eV/Ang:
  0 O    -0.00008   -0.01693    2.00115
  1 Ru    0.00006   -0.00746   -2.37803
  2 Ru   -0.00003   -0.00923    1.49420
  3 O    -1.16008    0.00111   -0.56657
  4 O     1.16007    0.00114   -0.56661
  5 O     0.00004   -0.01343   -0.17234
  6 O    -0.00000   -0.01691    0.36869
  7 Ru   -0.00002    0.00066   -0.13375
  8 Ru   -0.00016   -0.02895    0.19282
  9 O    -0.78779    0.00418    0.06640
 10 O     0.78791    0.00401    0.06671
 11 O    -0.00031   -0.01342   -0.10098
 12 O     0.00088   -0.02597    0.00050
 13 Ru    0.00139   -0.13093    0.08015
 14 Ru    0.00131    0.00135    0.02248
 15 O    -0.01441   -0.00179   -0.00073
 16 O     0.01529   -0.00196   -0.00062
 17 O    -0.00426   -0.07143    0.17389
 18 O    -0.00163   -0.01311   -0.01464
 19 Ru    0.00116    0.00677    0.03063
 20 Ru    0.00675    0.21866   -0.54494
 21 O    -0.15858    0.21705    0.14668
 22 O     0.16155    0.22537    0.14934
 23 O     0.00232   -0.01625   -0.01652
 24 O     0.00006   -0.00246    1.98022
 25 Ru    0.00003    0.01943   -2.40420
 26 Ru   -0.00001    0.00224    1.51963
 27 O    -1.21599   -0.00273   -0.59241
 28 O     1.21601   -0.00270   -0.59243
 29 O    -0.00009    0.00158   -0.25771
 30 O     0.00002    0.00349    0.36252
 31 Ru   -0.00001    0.01425   -0.16674
 32 Ru    0.00023   -0.04742    0.22176
 33 O    -0.84973   -0.00273    0.01847
 34 O     0.84980   -0.00276    0.01862
 35 O    -0.00027   -0.01467   -0.14070
 36 O     0.00012   -0.01472   -0.03385
 37 Ru   -0.00107    0.17727   -0.02197
 38 Ru    0.00170   -0.00192    0.01263
 39 O    -0.00057    0.00548   -0.01249
 40 O     0.00138    0.00560   -0.01260
 41 O     0.00368   -0.07743   -0.01512
 42 O    -0.00095   -0.00232   -0.01685
 43 Ru    0.00189    0.02284   -0.05719
 44 Ru   -0.00901    0.21082    0.43298
 45 O     0.29645   -0.15910   -0.83308
 46 O    -0.31350   -0.17386   -0.88699
 47 O    -0.00312    0.00919   -0.03664
 48 O    -0.00000    0.02082    1.99792
 49 Ru    0.00003   -0.01253   -2.39815
 50 Ru   -0.00001    0.00667    1.49594
 51 O    -1.21568    0.00165   -0.59193
 52 O     1.21569    0.00167   -0.59194
 53 O    -0.00008    0.01245   -0.20843
 54 O    -0.00000    0.01217    0.37043
 55 Ru   -0.00009   -0.01360   -0.17920
 56 Ru    0.00031    0.07135    0.19955
 57 O    -0.86902   -0.00491    0.04395
 58 O     0.86910   -0.00490    0.04420
 59 O    -0.00023    0.02446   -0.11932
 60 O     0.00008   -0.00121   -0.09684
 61 Ru   -0.00095    0.02471    0.07940
 62 Ru    0.00156    0.00058    0.00377
 63 O    -0.00959   -0.00336    0.00147
 64 O     0.00937   -0.00356    0.00122
 65 O     0.00064   -0.02096    0.06148
 66 O    -0.00112    0.01260   -0.00461
 67 Ru    0.00122   -0.03280    0.02858
 68 Ru   -0.00256   -0.04304    0.04039
 69 O     0.02479   -0.00169   -0.04809
 70 O    -0.02498    0.00072   -0.04966
 71 O    -0.00051   -0.00164   -0.03851
 72 N     0.03277    0.96356    0.60839
 73 N     0.16670   -1.35485    0.63402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.199663    2.482096   23.051408    ( 0.0000,  0.0000,  0.0000)
  73 N      3.163584    3.586683   23.263822    ( 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  14:28:23  -3.21   +inf  -528.081149    3      1      
iter:   2  14:31:39  -2.77  -2.59  -534.098457    3      1      
iter:   3  14:34:56  -3.03  -1.69  -527.979150    3      1      
iter:   4  14:38:13  -3.69  -2.93  -527.962761    3      1      
iter:   5  14:41:31  -4.39  -3.55  -527.960690    3      1      
iter:   6  14:44:48  -4.73  -3.65  -527.961154    2      1      
iter:   7  14:48:04  -4.98  -3.95  -527.961035    2      1      
iter:   8  14:51:20  -5.17  -4.19  -527.960466    2      1      
iter:   9  14:54:35  -5.33  -4.23  -527.961541    2      1      
iter:  10  14:57:51  -5.82  -3.93  -527.960381    2      1      
iter:  11  15:01:06  -6.19  -4.23  -527.960587    2      1      
iter:  12  15:04:22  -6.50  -4.34  -527.960818    2      1      
iter:  13  15:07:38  -6.81  -4.46  -527.960671    2      1      
iter:  14  15:10:53  -7.03  -4.74  -527.960493    2      1      
iter:  15  15:14:04  -7.24  -4.68  -527.960838    2      1      
iter:  16  15:17:20  -7.42  -4.51  -527.960542    2      1      

Converged after 16 iterations.

Dipole moment: (-54.115221, -37.597407, 0.234579) |e|*Ang

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

Kinetic:       +326.516458
Potential:     -491.982820
External:        +0.000000
XC:            -377.720236
Entropy (-ST):   -1.823513
Local:          +16.137812
--------------------------
Free energy:   -528.872298
Extrapolated:  -527.960542

Fermi level: -5.62673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66347    0.13129
  0   340     -5.62689    0.11120
  0   341     -5.61561    0.10494
  0   342     -5.61129    0.10255

  1   339     -5.74067    0.33670
  1   340     -5.65688    0.25547
  1   341     -5.63348    0.22971
  1   342     -5.60156    0.19441



Forces in eV/Ang:
  0 O    -0.00010   -0.01708    2.00229
  1 Ru    0.00007   -0.00643   -2.37941
  2 Ru   -0.00003   -0.00938    1.49294
  3 O    -1.16030    0.00150   -0.56713
  4 O     1.16029    0.00153   -0.56717
  5 O     0.00007   -0.01349   -0.17273
  6 O    -0.00000   -0.01697    0.36729
  7 Ru   -0.00003    0.00138   -0.13426
  8 Ru   -0.00023   -0.02911    0.19213
  9 O    -0.78762    0.00441    0.06557
 10 O     0.78775    0.00420    0.06590
 11 O    -0.00028   -0.01352   -0.10074
 12 O     0.00103   -0.02605    0.00180
 13 Ru    0.00189   -0.13050    0.08176
 14 Ru    0.00120    0.00121    0.02306
 15 O    -0.01447   -0.00159   -0.00127
 16 O     0.01541   -0.00185   -0.00126
 17 O    -0.00542   -0.07235    0.16990
 18 O    -0.00195   -0.01389   -0.01472
 19 Ru    0.00043    0.00786    0.03828
 20 Ru    0.01055    0.21355   -0.54924
 21 O    -0.15812    0.21677    0.15124
 22 O     0.16140    0.22570    0.15349
 23 O     0.00111   -0.01557   -0.01095
 24 O     0.00009   -0.00328    1.98162
 25 Ru    0.00002    0.01822   -2.40528
 26 Ru   -0.00002    0.00127    1.51811
 27 O    -1.21622   -0.00322   -0.59299
 28 O     1.21624   -0.00319   -0.59300
 29 O    -0.00010    0.00083   -0.25798
 30 O     0.00003    0.00320    0.36177
 31 Ru   -0.00000    0.01342   -0.16708
 32 Ru    0.00025   -0.04787    0.22141
 33 O    -0.84956   -0.00299    0.01765
 34 O     0.84962   -0.00304    0.01778
 35 O    -0.00028   -0.01478   -0.14046
 36 O     0.00012   -0.01513   -0.03303
 37 Ru   -0.00164    0.17753   -0.02179
 38 Ru    0.00174   -0.00216    0.01321
 39 O    -0.00058    0.00523   -0.01338
 40 O     0.00151    0.00548   -0.01351
 41 O     0.00507   -0.07779   -0.01738
 42 O    -0.00118   -0.00199   -0.01684
 43 Ru    0.00132    0.02270   -0.05249
 44 Ru   -0.01237    0.21440    0.44495
 45 O     0.30311   -0.16026   -0.83462
 46 O    -0.32948   -0.17831   -0.91980
 47 O    -0.00518    0.00803   -0.03105
 48 O    -0.00000    0.02179    1.99927
 49 Ru    0.00002   -0.01234   -2.39811
 50 Ru   -0.00001    0.00779    1.49450
 51 O    -1.21603    0.00173   -0.59256
 52 O     1.21605    0.00176   -0.59258
 53 O    -0.00008    0.01321   -0.20860
 54 O    -0.00001    0.01249    0.36955
 55 Ru   -0.00009   -0.01351   -0.17925
 56 Ru    0.00032    0.07200    0.19925
 57 O    -0.86885   -0.00484    0.04326
 58 O     0.86891   -0.00486    0.04350
 59 O    -0.00023    0.02464   -0.11910
 60 O     0.00003   -0.00106   -0.09660
 61 Ru   -0.00129    0.02457    0.08107
 62 Ru    0.00156    0.00099    0.00447
 63 O    -0.00977   -0.00329    0.00067
 64 O     0.00956   -0.00358    0.00045
 65 O     0.00053   -0.02076    0.06171
 66 O    -0.00110    0.01308   -0.00480
 67 Ru    0.00121   -0.03386    0.03510
 68 Ru   -0.00257   -0.04363    0.04585
 69 O     0.02554   -0.00173   -0.04469
 70 O    -0.02531    0.00216   -0.04726
 71 O    -0.00077   -0.00112   -0.03340
 72 N    -0.00941    0.82191    0.61030
 73 N     0.17262   -1.16993    0.71767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.197022    2.487224   23.046475    ( 0.0000,  0.0000,  0.0000)
  73 N      3.157967    3.589285   23.255081    ( 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  15:44:27  -3.46   +inf  -528.075356    3      1      
iter:   2  15:47:44  -2.79  -2.59  -534.139185    3      1      
iter:   3  15:51:00  -3.04  -1.69  -527.963696    3      1      
iter:   4  15:54:15  -3.76  -3.07  -527.956183    3      1      
iter:   5  15:57:31  -4.47  -3.45  -527.953038    3      1      
iter:   6  16:00:47  -4.83  -3.52  -527.953031    2      1      
iter:   7  16:04:03  -4.95  -3.75  -527.952196    3      1      
iter:   8  16:07:18  -4.98  -3.97  -527.952372    3      1      
iter:   9  16:10:34  -5.48  -4.13  -527.952594    2      1      
iter:  10  16:13:50  -5.95  -4.18  -527.951884    3      1      
iter:  11  16:17:05  -6.34  -4.06  -527.952303    2      1      
iter:  12  16:20:21  -6.43  -4.47  -527.952575    2      1      
iter:  13  16:23:37  -6.79  -4.34  -527.952049    2      1      
iter:  14  16:26:53  -6.72  -4.39  -527.952301    2      1      
iter:  15  16:30:10  -6.70  -4.68  -527.952415    2      1      
iter:  16  16:33:26  -7.17  -4.64  -527.952204    2      1      
iter:  17  16:36:42  -7.42  -4.80  -527.952388    2      1      

Converged after 17 iterations.

Dipole moment: (-54.115002, -37.598191, 0.235703) |e|*Ang

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

Kinetic:       +327.064023
Potential:     -492.399720
External:        +0.000000
XC:            -377.842547
Entropy (-ST):   -1.822898
Local:          +16.137305
--------------------------
Free energy:   -528.863838
Extrapolated:  -527.952388

Fermi level: -5.62490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66167    0.13131
  0   340     -5.62496    0.11114
  0   341     -5.61379    0.10494
  0   342     -5.60950    0.10257

  1   339     -5.73847    0.33639
  1   340     -5.65566    0.25613
  1   341     -5.63157    0.22963
  1   342     -5.59995    0.19464



Forces in eV/Ang:
  0 O    -0.00010   -0.01717    2.00452
  1 Ru    0.00007   -0.00673   -2.37384
  2 Ru   -0.00003   -0.00957    1.49237
  3 O    -1.15937    0.00136   -0.56671
  4 O     1.15935    0.00139   -0.56675
  5 O     0.00007   -0.01350   -0.17212
  6 O    -0.00000   -0.01697    0.36899
  7 Ru   -0.00002    0.00110   -0.13229
  8 Ru   -0.00024   -0.02924    0.19467
  9 O    -0.78754    0.00434    0.06679
 10 O     0.78768    0.00411    0.06714
 11 O    -0.00027   -0.01355   -0.10039
 12 O     0.00108   -0.02615    0.00185
 13 Ru    0.00196   -0.12901    0.08157
 14 Ru    0.00116    0.00108    0.02309
 15 O    -0.01446   -0.00168   -0.00134
 16 O     0.01543   -0.00198   -0.00132
 17 O    -0.00517   -0.07696    0.16825
 18 O    -0.00222   -0.01450   -0.01571
 19 Ru    0.00043    0.00726    0.04095
 20 Ru    0.00815    0.21508   -0.56000
 21 O    -0.15777    0.21593    0.15470
 22 O     0.16128    0.22499    0.15666
 23 O     0.00153   -0.01565   -0.00894
 24 O     0.00009   -0.00303    1.98385
 25 Ru    0.00003    0.01831   -2.39946
 26 Ru   -0.00002    0.00157    1.51759
 27 O    -1.21531   -0.00313   -0.59257
 28 O     1.21532   -0.00309   -0.59259
 29 O    -0.00010    0.00102   -0.25737
 30 O     0.00003    0.00330    0.36341
 31 Ru   -0.00000    0.01355   -0.16518
 32 Ru    0.00025   -0.04763    0.22387
 33 O    -0.84950   -0.00292    0.01892
 34 O     0.84957   -0.00297    0.01904
 35 O    -0.00028   -0.01464   -0.14010
 36 O     0.00014   -0.01527   -0.03237
 37 Ru   -0.00191    0.17781   -0.02286
 38 Ru    0.00174   -0.00205    0.01308
 39 O    -0.00068    0.00537   -0.01374
 40 O     0.00165    0.00565   -0.01378
 41 O     0.00577   -0.07689   -0.01857
 42 O    -0.00128   -0.00124   -0.01776
 43 Ru    0.00292    0.02334   -0.05316
 44 Ru   -0.01577    0.21777    0.44901
 45 O     0.31199   -0.16146   -0.84432
 46 O    -0.34403   -0.17872   -0.94338
 47 O    -0.00386    0.00814   -0.02905
 48 O    -0.00000    0.02167    2.00147
 49 Ru    0.00001   -0.01213   -2.39260
 50 Ru   -0.00001    0.00768    1.49401
 51 O    -1.21504    0.00178   -0.59212
 52 O     1.21506    0.00181   -0.59214
 53 O    -0.00009    0.01302   -0.20800
 54 O    -0.00001    0.01239    0.37111
 55 Ru   -0.00008   -0.01338   -0.17735
 56 Ru    0.00034    0.07192    0.20174
 57 O    -0.86876   -0.00483    0.04445
 58 O     0.86881   -0.00485    0.04469
 59 O    -0.00022    0.02456   -0.11873
 60 O     0.00002   -0.00147   -0.09609
 61 Ru   -0.00133    0.02409    0.08021
 62 Ru    0.00153    0.00097    0.00450
 63 O    -0.00990   -0.00324    0.00067
 64 O     0.00969   -0.00356    0.00051
 65 O     0.00055   -0.02054    0.06116
 66 O    -0.00119    0.01292   -0.00578
 67 Ru    0.00189   -0.03411    0.03872
 68 Ru   -0.00263   -0.04456    0.04551
 69 O     0.02567   -0.00076   -0.04218
 70 O    -0.02545    0.00309   -0.04453
 71 O    -0.00075   -0.00126   -0.03184
 72 N    -0.03334    0.44833    0.55031
 73 N     0.13045   -0.75913    0.78163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.195700    2.489995   23.042181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.164618    3.588426   23.252717    ( 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  17:01:14  -3.60   +inf  -527.999927    3      1      
iter:   2  17:04:29  -2.98  -2.67  -530.965121    3      1      
iter:   3  17:07:45  -3.23  -1.88  -527.997847    4      1      
iter:   4  17:11:00  -3.73  -2.72  -527.957236    3      1      
iter:   5  17:14:11  -4.33  -3.47  -527.953044    2      1      
iter:   6  17:17:28  -4.70  -3.85  -527.950473    3      1      
iter:   7  17:20:44  -5.17  -3.63  -527.951531    3      1      
iter:   8  17:24:01  -5.10  -3.78  -527.950227    3      1      
iter:   9  17:27:17  -5.58  -4.15  -527.950029    2      1      
iter:  10  17:30:33  -5.97  -4.10  -527.950181    2      1      
iter:  11  17:33:48  -6.07  -4.26  -527.951916    2      1      
iter:  12  17:37:04  -6.56  -3.83  -527.950488    2      1      
iter:  13  17:40:20  -6.58  -4.49  -527.950429    2      1      
iter:  14  17:43:36  -6.73  -4.50  -527.951013    2      1      
iter:  15  17:46:51  -6.77  -4.11  -527.950664    2      1      
iter:  16  17:50:06  -6.84  -4.33  -527.950321    2      1      
iter:  17  17:53:22  -7.31  -4.91  -527.950266    2      1      
iter:  18  17:56:38  -7.63  -5.10  -527.950178    2      1      

Converged after 18 iterations.

Dipole moment: (-54.114745, -37.599468, 0.238943) |e|*Ang

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

Kinetic:       +327.690900
Potential:     -492.896813
External:        +0.000000
XC:            -377.970395
Entropy (-ST):   -1.823112
Local:          +16.137686
--------------------------
Free energy:   -528.861734
Extrapolated:  -527.950178

Fermi level: -5.62264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65919    0.13120
  0   340     -5.62282    0.11121
  0   341     -5.61136    0.10485
  0   342     -5.60710    0.10250

  1   339     -5.73642    0.33657
  1   340     -5.65287    0.25556
  1   341     -5.62937    0.22970
  1   342     -5.59734    0.19426



Forces in eV/Ang:
  0 O    -0.00009   -0.01706    2.00198
  1 Ru    0.00008   -0.00706   -2.37775
  2 Ru   -0.00003   -0.00944    1.49248
  3 O    -1.16009    0.00127   -0.56690
  4 O     1.16007    0.00130   -0.56694
  5 O     0.00005   -0.01346   -0.17237
  6 O     0.00000   -0.01697    0.36809
  7 Ru   -0.00002    0.00092   -0.13416
  8 Ru   -0.00017   -0.02908    0.19309
  9 O    -0.78765    0.00426    0.06618
 10 O     0.78777    0.00407    0.06651
 11 O    -0.00029   -0.01353   -0.10093
 12 O     0.00099   -0.02622    0.00088
 13 Ru    0.00150   -0.12755    0.07949
 14 Ru    0.00121    0.00123    0.02215
 15 O    -0.01410   -0.00171   -0.00162
 16 O     0.01505   -0.00192   -0.00151
 17 O    -0.00340   -0.08301    0.16822
 18 O    -0.00226   -0.01447   -0.01498
 19 Ru    0.00079    0.00642    0.03509
 20 Ru    0.00172    0.22521   -0.56379
 21 O    -0.15672    0.21595    0.15397
 22 O     0.16027    0.22393    0.15546
 23 O     0.00151   -0.01529   -0.00876
 24 O     0.00007   -0.00284    1.98114
 25 Ru    0.00004    0.01874   -2.40353
 26 Ru   -0.00002    0.00184    1.51778
 27 O    -1.21604   -0.00298   -0.59274
 28 O     1.21606   -0.00296   -0.59276
 29 O    -0.00009    0.00117   -0.25765
 30 O     0.00002    0.00333    0.36230
 31 Ru   -0.00001    0.01384   -0.16709
 32 Ru    0.00024   -0.04755    0.22200
 33 O    -0.84962   -0.00291    0.01833
 34 O     0.84970   -0.00293    0.01847
 35 O    -0.00026   -0.01465   -0.14064
 36 O     0.00014   -0.01553   -0.03278
 37 Ru   -0.00172    0.17888   -0.02413
 38 Ru    0.00169   -0.00199    0.01218
 39 O    -0.00066    0.00549   -0.01399
 40 O     0.00161    0.00563   -0.01395
 41 O     0.00496   -0.07554   -0.01879
 42 O    -0.00138   -0.00124   -0.01698
 43 Ru    0.00387    0.02383   -0.05901
 44 Ru   -0.01495    0.21774    0.44985
 45 O     0.31891   -0.16214   -0.85637
 46 O    -0.34817   -0.17474   -0.94589
 47 O    -0.00225    0.00749   -0.02944
 48 O    -0.00000    0.02137    1.99884
 49 Ru    0.00002   -0.01224   -2.39704
 50 Ru   -0.00001    0.00727    1.49414
 51 O    -1.21577    0.00174   -0.59225
 52 O     1.21578    0.00176   -0.59227
 53 O    -0.00010    0.01281   -0.20841
 54 O    -0.00001    0.01236    0.37009
 55 Ru   -0.00006   -0.01347   -0.17934
 56 Ru    0.00035    0.07169    0.19998
 57 O    -0.86890   -0.00481    0.04385
 58 O     0.86895   -0.00482    0.04410
 59 O    -0.00021    0.02458   -0.11923
 60 O     0.00004   -0.00204   -0.09602
 61 Ru   -0.00102    0.02311    0.07825
 62 Ru    0.00150    0.00075    0.00340
 63 O    -0.00960   -0.00332    0.00040
 64 O     0.00938   -0.00357    0.00024
 65 O     0.00064   -0.02041    0.05951
 66 O    -0.00128    0.01282   -0.00482
 67 Ru    0.00205   -0.03391    0.03270
 68 Ru   -0.00276   -0.04471    0.04659
 69 O     0.02604   -0.00009   -0.04368
 70 O    -0.02594    0.00289   -0.04532
 71 O    -0.00073   -0.00111   -0.03318
 72 N    -0.02909    0.03440    0.47050
 73 N     0.07443   -0.34896    0.81426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194433    2.491085   23.037235    ( 0.0000,  0.0000,  0.0000)
  73 N      3.177761    3.586790   23.253234    ( 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  18:14:32  -3.28   +inf  -528.033692    3      1      
iter:   2  18:17:47  -2.93  -2.68  -531.890080    3      1      
iter:   3  18:21:03  -3.20  -1.78  -527.970454    3      1      
iter:   4  18:24:19  -3.82  -2.91  -527.951289    3      1      
iter:   5  18:27:35  -4.45  -3.72  -527.949963    3      1      
iter:   6  18:30:50  -4.81  -3.75  -527.950225    2      1      
iter:   7  18:34:06  -5.00  -4.01  -527.949577    3      1      
iter:   8  18:37:21  -5.09  -4.05  -527.949846    3      1      
iter:   9  18:40:37  -5.51  -4.19  -527.949851    2      1      
iter:  10  18:43:52  -6.00  -4.41  -527.949808    2      1      
iter:  11  18:47:04  -6.15  -4.34  -527.949781    2      1      
iter:  12  18:50:24  -6.49  -4.42  -527.950337    2      1      
iter:  13  18:53:40  -6.79  -4.22  -527.949513    2      1      
iter:  14  18:56:55  -6.90  -4.35  -527.949817    2      1      
iter:  15  19:00:11  -6.96  -4.53  -527.949778    2      1      
iter:  16  19:03:27  -7.09  -4.85  -527.949775    2      1      
iter:  17  19:06:43  -7.76  -4.86  -527.949767    2      1      

Converged after 17 iterations.

Dipole moment: (-54.114476, -37.600397, 0.240235) |e|*Ang

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

Kinetic:       +328.002953
Potential:     -493.135938
External:        +0.000000
XC:            -378.042720
Entropy (-ST):   -1.822863
Local:          +16.137370
--------------------------
Free energy:   -528.861198
Extrapolated:  -527.949767

Fermi level: -5.62156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65811    0.13119
  0   340     -5.62138    0.11101
  0   341     -5.61045    0.10494
  0   342     -5.60616    0.10257

  1   339     -5.73535    0.33657
  1   340     -5.65186    0.25563
  1   341     -5.62833    0.22974
  1   342     -5.59642    0.19444



Forces in eV/Ang:
  0 O    -0.00006   -0.01691    2.00233
  1 Ru    0.00009   -0.00677   -2.37808
  2 Ru   -0.00003   -0.00929    1.49183
  3 O    -1.15964    0.00145   -0.56748
  4 O     1.15963    0.00146   -0.56751
  5 O     0.00002   -0.01334   -0.17267
  6 O     0.00001   -0.01690    0.36764
  7 Ru   -0.00002    0.00115   -0.13402
  8 Ru   -0.00006   -0.02895    0.19295
  9 O    -0.78747    0.00429    0.06592
 10 O     0.78757    0.00416    0.06624
 11 O    -0.00031   -0.01352   -0.10060
 12 O     0.00086   -0.02617    0.00110
 13 Ru    0.00077   -0.12586    0.08009
 14 Ru    0.00131    0.00125    0.02307
 15 O    -0.01394   -0.00171   -0.00150
 16 O     0.01483   -0.00176   -0.00128
 17 O    -0.00073   -0.08802    0.16829
 18 O    -0.00219   -0.01448   -0.01477
 19 Ru    0.00110    0.00604    0.03811
 20 Ru   -0.00558    0.23352   -0.56364
 21 O    -0.15582    0.21497    0.15491
 22 O     0.15933    0.22104    0.15557
 23 O     0.00054   -0.01532   -0.00608
 24 O     0.00002   -0.00311    1.98153
 25 Ru    0.00005    0.01854   -2.40402
 26 Ru   -0.00002    0.00150    1.51712
 27 O    -1.21556   -0.00307   -0.59330
 28 O     1.21556   -0.00306   -0.59332
 29 O    -0.00008    0.00086   -0.25793
 30 O     0.00002    0.00320    0.36198
 31 Ru   -0.00002    0.01368   -0.16693
 32 Ru    0.00022   -0.04771    0.22177
 33 O    -0.84950   -0.00297    0.01798
 34 O     0.84958   -0.00296    0.01815
 35 O    -0.00023   -0.01469   -0.14034
 36 O     0.00009   -0.01603   -0.03170
 37 Ru   -0.00134    0.17916   -0.02264
 38 Ru    0.00162   -0.00214    0.01302
 39 O    -0.00073    0.00557   -0.01391
 40 O     0.00163    0.00547   -0.01384
 41 O     0.00326   -0.07520   -0.01800
 42 O    -0.00143   -0.00125   -0.01683
 43 Ru    0.00369    0.02379   -0.05684
 44 Ru   -0.01208    0.21877    0.44441
 45 O     0.32668   -0.16077   -0.86899
 46 O    -0.35012   -0.16521   -0.94191
 47 O    -0.00055    0.00713   -0.02681
 48 O    -0.00000    0.02150    1.99924
 49 Ru    0.00002   -0.01235   -2.39721
 50 Ru   -0.00001    0.00746    1.49350
 51 O    -1.21534    0.00167   -0.59284
 52 O     1.21535    0.00169   -0.59286
 53 O    -0.00011    0.01297   -0.20872
 54 O    -0.00001    0.01239    0.36987
 55 Ru   -0.00004   -0.01354   -0.17914
 56 Ru    0.00037    0.07173    0.19993
 57 O    -0.86878   -0.00485    0.04359
 58 O     0.86881   -0.00482    0.04385
 59 O    -0.00020    0.02461   -0.11888
 60 O     0.00004   -0.00247   -0.09457
 61 Ru   -0.00051    0.02283    0.07899
 62 Ru    0.00147    0.00086    0.00435
 63 O    -0.00946   -0.00339    0.00048
 64 O     0.00925   -0.00353    0.00032
 65 O     0.00077   -0.02031    0.05962
 66 O    -0.00137    0.01285   -0.00478
 67 Ru    0.00192   -0.03358    0.03566
 68 Ru   -0.00291   -0.04372    0.04639
 69 O     0.02540    0.00068   -0.04335
 70 O    -0.02545    0.00234   -0.04411
 71 O    -0.00071   -0.00101   -0.03147
 72 N    -0.00553   -0.22741    0.47631
 73 N     0.02926   -0.13781    0.89620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194259    2.490608   23.036151    ( 0.0000,  0.0000,  0.0000)
  73 N      3.184896    3.587407   23.254490    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:27  -3.89   +inf  -527.952740    3      1      
iter:   2  19:21:43  -4.08  -3.23  -528.105785    3      1      
iter:   3  19:24:58  -4.22  -2.54  -527.963034    3      1      
iter:   4  19:28:14  -4.59  -2.91  -527.951050    3      1      
iter:   5  19:31:29  -5.22  -4.24  -527.951641    3      1      
iter:   6  19:34:45  -5.38  -3.95  -527.951237    3      1      
iter:   7  19:38:00  -5.58  -4.11  -527.951019    2      1      
iter:   8  19:41:16  -6.00  -4.33  -527.951022    2      1      
iter:   9  19:44:32  -6.30  -4.33  -527.950303    2      1      
iter:  10  19:47:47  -6.66  -4.21  -527.950614    2      1      
iter:  11  19:51:03  -7.15  -4.67  -527.950840    2      1      
iter:  12  19:54:19  -7.04  -4.63  -527.950461    2      1      
iter:  13  19:57:34  -7.04  -4.53  -527.950517    2      1      
iter:  14  20:00:45  -7.23  -4.64  -527.950634    2      1      
iter:  15  20:03:56  -7.71  -5.07  -527.950606    2      1      

Converged after 15 iterations.

Dipole moment: (-54.114574, -37.599844, 0.238871) |e|*Ang

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

Kinetic:       +327.838282
Potential:     -493.015087
External:        +0.000000
XC:            -377.999582
Entropy (-ST):   -1.823000
Local:          +16.137280
--------------------------
Free energy:   -528.862106
Extrapolated:  -527.950606

Fermi level: -5.62282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65948    0.13125
  0   340     -5.62267    0.11103
  0   341     -5.61160    0.10489
  0   342     -5.60734    0.10253

  1   339     -5.73660    0.33657
  1   340     -5.65299    0.25549
  1   341     -5.62958    0.22973
  1   342     -5.59753    0.19427



Forces in eV/Ang:
  0 O    -0.00005   -0.01706    2.00214
  1 Ru    0.00009   -0.00710   -2.37822
  2 Ru   -0.00003   -0.00947    1.49244
  3 O    -1.15965    0.00127   -0.56722
  4 O     1.15963    0.00128   -0.56725
  5 O    -0.00000   -0.01345   -0.17220
  6 O     0.00002   -0.01697    0.36782
  7 Ru   -0.00001    0.00090   -0.13401
  8 Ru   -0.00001   -0.02907    0.19312
  9 O    -0.78745    0.00418    0.06590
 10 O     0.78755    0.00407    0.06621
 11 O    -0.00033   -0.01356   -0.10058
 12 O     0.00076   -0.02644    0.00078
 13 Ru    0.00038   -0.12612    0.07958
 14 Ru    0.00139    0.00134    0.02281
 15 O    -0.01387   -0.00181   -0.00115
 16 O     0.01475   -0.00180   -0.00086
 17 O     0.00060   -0.08792    0.16867
 18 O    -0.00204   -0.01418   -0.01513
 19 Ru    0.00149    0.00582    0.03369
 20 Ru   -0.00974    0.24051   -0.55379
 21 O    -0.15607    0.21519    0.15117
 22 O     0.15945    0.22072    0.15180
 23 O     0.00079   -0.01611   -0.00957
 24 O     0.00001   -0.00281    1.98133
 25 Ru    0.00006    0.01871   -2.40397
 26 Ru   -0.00001    0.00184    1.51776
 27 O    -1.21561   -0.00295   -0.59306
 28 O     1.21562   -0.00295   -0.59308
 29 O    -0.00007    0.00112   -0.25750
 30 O     0.00002    0.00334    0.36204
 31 Ru   -0.00002    0.01381   -0.16693
 32 Ru    0.00022   -0.04748    0.22188
 33 O    -0.84950   -0.00292    0.01801
 34 O     0.84958   -0.00289    0.01820
 35 O    -0.00021   -0.01461   -0.14026
 36 O     0.00010   -0.01588   -0.03194
 37 Ru   -0.00112    0.17944   -0.02321
 38 Ru    0.00158   -0.00214    0.01274
 39 O    -0.00072    0.00566   -0.01339
 40 O     0.00159    0.00547   -0.01332
 41 O     0.00234   -0.07541   -0.01684
 42 O    -0.00135   -0.00151   -0.01710
 43 Ru    0.00319    0.02361   -0.06037
 44 Ru   -0.00909    0.21659    0.44418
 45 O     0.32998   -0.16081   -0.87915
 46 O    -0.34982   -0.16292   -0.94063
 47 O    -0.00025    0.00790   -0.03040
 48 O    -0.00000    0.02136    1.99899
 49 Ru    0.00003   -0.01219   -2.39753
 50 Ru   -0.00001    0.00730    1.49414
 51 O    -1.21531    0.00174   -0.59258
 52 O     1.21531    0.00175   -0.59260
 53 O    -0.00012    0.01287   -0.20828
 54 O    -0.00001    0.01234    0.36985
 55 Ru   -0.00003   -0.01342   -0.17923
 56 Ru    0.00037    0.07162    0.20003
 57 O    -0.86876   -0.00481    0.04353
 58 O     0.86879   -0.00477    0.04379
 59 O    -0.00019    0.02458   -0.11880
 60 O     0.00008   -0.00252   -0.09496
 61 Ru   -0.00026    0.02294    0.07859
 62 Ru    0.00146    0.00076    0.00384
 63 O    -0.00933   -0.00338    0.00100
 64 O     0.00910   -0.00345    0.00080
 65 O     0.00082   -0.02065    0.06019
 66 O    -0.00137    0.01282   -0.00491
 67 Ru    0.00159   -0.03318    0.03103
 68 Ru   -0.00295   -0.04334    0.04227
 69 O     0.02515    0.00097   -0.04697
 70 O    -0.02534    0.00209   -0.04749
 71 O    -0.00064   -0.00099   -0.03460
 72 N     0.01183   -0.04546    0.49932
 73 N     0.01946   -0.33591    0.82496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194375    2.491439   23.032956    ( 0.0000,  0.0000,  0.0000)
  73 N      3.204181    3.590668   23.255241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:15:45  -3.06   +inf  -527.959075    3      1      
iter:   2  20:19:01  -3.63  -3.12  -528.070195    3      1      
iter:   3  20:22:16  -3.95  -2.49  -527.989210    3      1      
iter:   4  20:25:30  -4.29  -2.86  -527.949768    3      1      
iter:   5  20:28:43  -4.66  -3.90  -527.951270    3      1      
iter:   6  20:31:58  -4.63  -3.59  -527.949481    3      1      
iter:   7  20:35:13  -4.94  -3.91  -527.949996    2      1      
iter:   8  20:38:28  -5.26  -3.83  -527.948364    2      1      
iter:   9  20:41:43  -5.55  -3.91  -527.948385    3      1      
iter:  10  20:44:59  -6.07  -4.31  -527.948554    2      1      
iter:  11  20:48:14  -5.97  -4.50  -527.948147    2      1      
iter:  12  20:51:29  -6.03  -4.35  -527.948116    2      1      
iter:  13  20:54:45  -6.58  -4.27  -527.948640    2      1      
iter:  14  20:58:00  -6.95  -4.60  -527.948392    2      1      
iter:  15  21:01:15  -7.29  -4.70  -527.948465    2      1      
iter:  16  21:04:31  -7.29  -4.65  -527.948559    2      1      
iter:  17  21:07:44  -7.81  -4.99  -527.948601    2      1      

Converged after 17 iterations.

Dipole moment: (-54.114641, -37.598183, 0.233398) |e|*Ang

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

Kinetic:       +327.341211
Potential:     -492.612970
External:        +0.000000
XC:            -377.901628
Entropy (-ST):   -1.822678
Local:          +16.136125
--------------------------
Free energy:   -528.859940
Extrapolated:  -527.948601

Fermi level: -5.62712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66407    0.13141
  0   340     -5.62661    0.11083
  0   341     -5.61607    0.10498
  0   342     -5.61177    0.10260

  1   339     -5.74068    0.33639
  1   340     -5.65767    0.25591
  1   341     -5.63382    0.22967
  1   342     -5.60212    0.19459



Forces in eV/Ang:
  0 O    -0.00001   -0.01674    2.00377
  1 Ru    0.00009   -0.00682   -2.37537
  2 Ru   -0.00002   -0.00916    1.49200
  3 O    -1.15923    0.00141   -0.56683
  4 O     1.15921    0.00140   -0.56685
  5 O    -0.00004   -0.01321   -0.17247
  6 O     0.00003   -0.01693    0.36829
  7 Ru   -0.00001    0.00101   -0.13304
  8 Ru    0.00014   -0.02915    0.19438
  9 O    -0.78741    0.00418    0.06652
 10 O     0.78747    0.00414    0.06678
 11 O    -0.00036   -0.01363   -0.10057
 12 O     0.00056   -0.02650    0.00118
 13 Ru   -0.00054   -0.12599    0.08034
 14 Ru    0.00153    0.00116    0.02385
 15 O    -0.01403   -0.00191   -0.00091
 16 O     0.01483   -0.00169   -0.00051
 17 O     0.00376   -0.08903    0.16639
 18 O    -0.00176   -0.01466   -0.01601
 19 Ru    0.00189    0.00637    0.03862
 20 Ru   -0.01761    0.25352   -0.53409
 21 O    -0.15593    0.21481    0.15172
 22 O     0.15916    0.21791    0.15145
 23 O    -0.00085   -0.01683   -0.01170
 24 O    -0.00005   -0.00309    1.98292
 25 Ru    0.00008    0.01869   -2.40153
 26 Ru   -0.00001    0.00155    1.51728
 27 O    -1.21515   -0.00297   -0.59266
 28 O     1.21514   -0.00298   -0.59267
 29 O    -0.00005    0.00086   -0.25780
 30 O     0.00001    0.00327    0.36249
 31 Ru   -0.00004    0.01379   -0.16612
 32 Ru    0.00020   -0.04741    0.22308
 33 O    -0.84947   -0.00298    0.01850
 34 O     0.84956   -0.00290    0.01872
 35 O    -0.00018   -0.01455   -0.14023
 36 O     0.00003   -0.01617   -0.03136
 37 Ru   -0.00048    0.17927   -0.02323
 38 Ru    0.00150   -0.00207    0.01351
 39 O    -0.00078    0.00574   -0.01316
 40 O     0.00158    0.00523   -0.01313
 41 O    -0.00008   -0.07579   -0.01732
 42 O    -0.00140   -0.00098   -0.01800
 43 Ru    0.00183    0.02319   -0.05523
 44 Ru   -0.00340    0.21292    0.45083
 45 O     0.33974   -0.16101   -0.90059
 46 O    -0.34915   -0.15461   -0.93451
 47 O     0.00050    0.00864   -0.03216
 48 O    -0.00000    0.02132    2.00070
 49 Ru    0.00004   -0.01245   -2.39475
 50 Ru   -0.00002    0.00728    1.49364
 51 O    -1.21490    0.00164   -0.59218
 52 O     1.21489    0.00163   -0.59220
 53 O    -0.00013    0.01286   -0.20840
 54 O    -0.00000    0.01236    0.37054
 55 Ru   -0.00002   -0.01350   -0.17828
 56 Ru    0.00039    0.07163    0.20138
 57 O    -0.86874   -0.00483    0.04410
 58 O     0.86876   -0.00475    0.04437
 59 O    -0.00019    0.02459   -0.11883
 60 O     0.00010   -0.00265   -0.09492
 61 Ru    0.00036    0.02349    0.07912
 62 Ru    0.00143    0.00088    0.00497
 63 O    -0.00945   -0.00334    0.00135
 64 O     0.00924   -0.00325    0.00108
 65 O     0.00093   -0.02079    0.06127
 66 O    -0.00140    0.01293   -0.00589
 67 Ru    0.00103   -0.03329    0.03620
 68 Ru   -0.00321   -0.04260    0.04033
 69 O     0.02454    0.00203   -0.04701
 70 O    -0.02484    0.00180   -0.04672
 71 O    -0.00067   -0.00105   -0.03533
 72 N     0.03663    0.32144    0.58828
 73 N    -0.04388   -0.68378    0.78218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.195320    2.492550   23.035430    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198790    3.592481   23.254444    ( 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  21:32:08  -3.93   +inf  -527.996483    3      1      
iter:   2  21:35:23  -2.94  -2.66  -531.961326    3      1      
iter:   3  21:38:39  -3.18  -1.81  -527.962333    3      1      
iter:   4  21:41:54  -3.94  -3.11  -527.953508    3      1      
iter:   5  21:45:09  -4.62  -3.55  -527.951935    3      1      
iter:   6  21:48:24  -4.95  -3.66  -527.949526    2      1      
iter:   7  21:51:39  -5.35  -4.20  -527.949004    2      1      
iter:   8  21:54:55  -5.76  -4.40  -527.948944    2      1      
iter:   9  21:58:11  -6.09  -4.39  -527.948403    2      1      
iter:  10  22:01:26  -6.52  -4.53  -527.948618    2      1      
iter:  11  22:04:42  -6.75  -4.60  -527.948812    2      1      
iter:  12  22:07:57  -6.77  -4.29  -527.948077    2      1      
iter:  13  22:11:13  -7.02  -4.34  -527.948265    2      1      
iter:  14  22:14:28  -7.39  -4.90  -527.948300    2      1      
iter:  15  22:17:39  -7.72  -5.05  -527.948281    2      1      

Converged after 15 iterations.

Dipole moment: (-54.114968, -37.598193, 0.234522) |e|*Ang

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

Kinetic:       +327.303782
Potential:     -492.581370
External:        +0.000000
XC:            -377.895763
Entropy (-ST):   -1.823167
Local:          +16.136652
--------------------------
Free energy:   -528.859864
Extrapolated:  -527.948281

Fermi level: -5.62628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66313    0.13136
  0   340     -5.62624    0.11109
  0   341     -5.61505    0.10488
  0   342     -5.61073    0.10249

  1   339     -5.74003    0.33654
  1   340     -5.65645    0.25550
  1   341     -5.63302    0.22971
  1   342     -5.60099    0.19428



Forces in eV/Ang:
  0 O    -0.00003   -0.01719    2.00129
  1 Ru    0.00009   -0.00694   -2.37816
  2 Ru   -0.00002   -0.00958    1.49445
  3 O    -1.16071    0.00135   -0.56617
  4 O     1.16070    0.00135   -0.56619
  5 O    -0.00003   -0.01352   -0.17282
  6 O     0.00002   -0.01699    0.36793
  7 Ru   -0.00001    0.00104   -0.13438
  8 Ru    0.00008   -0.02923    0.19291
  9 O    -0.78796    0.00423    0.06614
 10 O     0.78804    0.00417    0.06641
 11 O    -0.00035   -0.01356   -0.10100
 12 O     0.00062   -0.02655    0.00097
 13 Ru   -0.00018   -0.12661    0.07936
 14 Ru    0.00153    0.00134    0.02278
 15 O    -0.01392   -0.00171   -0.00107
 16 O     0.01476   -0.00158   -0.00071
 17 O     0.00249   -0.08717    0.16621
 18 O    -0.00160   -0.01438   -0.01535
 19 Ru    0.00204    0.00717    0.03542
 20 Ru   -0.01361    0.25072   -0.53350
 21 O    -0.15643    0.21595    0.15130
 22 O     0.15945    0.22085    0.15218
 23 O     0.00056   -0.01582   -0.01290
 24 O    -0.00002   -0.00296    1.98055
 25 Ru    0.00007    0.01839   -2.40369
 26 Ru   -0.00001    0.00167    1.51965
 27 O    -1.21666   -0.00311   -0.59200
 28 O     1.21666   -0.00311   -0.59202
 29 O    -0.00007    0.00097   -0.25811
 30 O     0.00001    0.00328    0.36237
 31 Ru   -0.00004    0.01361   -0.16730
 32 Ru    0.00020   -0.04755    0.22184
 33 O    -0.84998   -0.00304    0.01835
 34 O     0.85006   -0.00299    0.01855
 35 O    -0.00020   -0.01468   -0.14063
 36 O     0.00008   -0.01620   -0.03211
 37 Ru   -0.00064    0.17981   -0.02464
 38 Ru    0.00153   -0.00221    0.01262
 39 O    -0.00071    0.00563   -0.01325
 40 O     0.00152    0.00526   -0.01325
 41 O     0.00058   -0.07607   -0.01854
 42 O    -0.00125   -0.00151   -0.01720
 43 Ru    0.00087    0.02310   -0.05727
 44 Ru   -0.00279    0.21374    0.45446
 45 O     0.33538   -0.16220   -0.89290
 46 O    -0.34763   -0.16192   -0.93427
 47 O    -0.00142    0.00748   -0.03376
 48 O    -0.00000    0.02164    1.99821
 49 Ru    0.00004   -0.01203   -2.39708
 50 Ru   -0.00001    0.00758    1.49608
 51 O    -1.21639    0.00183   -0.59156
 52 O     1.21639    0.00183   -0.59158
 53 O    -0.00012    0.01308   -0.20883
 54 O    -0.00000    0.01242    0.37001
 55 Ru   -0.00003   -0.01334   -0.17956
 56 Ru    0.00037    0.07184    0.19983
 57 O    -0.86925   -0.00479    0.04386
 58 O     0.86928   -0.00473    0.04412
 59 O    -0.00019    0.02463   -0.11930
 60 O     0.00012   -0.00224   -0.09607
 61 Ru    0.00012    0.02307    0.07815
 62 Ru    0.00146    0.00084    0.00371
 63 O    -0.00942   -0.00347    0.00125
 64 O     0.00918   -0.00343    0.00097
 65 O     0.00085   -0.02076    0.06039
 66 O    -0.00132    0.01303   -0.00500
 67 Ru    0.00052   -0.03402    0.03183
 68 Ru   -0.00298   -0.04350    0.04249
 69 O     0.02526    0.00115   -0.04740
 70 O    -0.02546    0.00182   -0.04804
 71 O    -0.00059   -0.00077   -0.03706
 72 N     0.06720    0.32298    0.56060
 73 N     0.04855   -0.65573    0.75884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.199224    2.496371   23.040047    ( 0.0000,  0.0000,  0.0000)
  73 N      3.201267    3.597795   23.254567    ( 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  22:26:21  -3.79   +inf  -527.969858    3      1      
iter:   2  22:29:37  -3.64  -3.02  -528.707058    3      1      
iter:   3  22:32:52  -3.87  -2.12  -527.949955    3      1      
iter:   4  22:36:07  -4.67  -3.97  -527.950005    3      1      
iter:   5  22:39:23  -5.15  -4.03  -527.949620    2      1      
iter:   6  22:42:38  -5.45  -4.07  -527.949334    3      1      
iter:   7  22:45:54  -5.62  -4.25  -527.949434    2      1      
iter:   8  22:49:09  -6.19  -4.31  -527.948829    2      1      
iter:   9  22:52:25  -6.60  -4.46  -527.949341    2      1      
iter:  10  22:55:41  -6.92  -4.40  -527.949050    2      1      
iter:  11  22:58:56  -6.94  -4.77  -527.948811    2      1      
iter:  12  23:02:11  -7.29  -4.51  -527.948949    2      1      
iter:  13  23:05:27  -7.33  -4.67  -527.948856    2      1      
iter:  14  23:08:42  -7.46  -4.60  -527.948913    2      1      

Converged after 14 iterations.

Dipole moment: (-54.114439, -37.598559, 0.235673) |e|*Ang

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

Kinetic:       +327.154840
Potential:     -492.465896
External:        +0.000000
XC:            -377.862690
Entropy (-ST):   -1.823119
Local:          +16.136393
--------------------------
Free energy:   -528.860472
Extrapolated:  -527.948913

Fermi level: -5.62569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66243    0.13130
  0   340     -5.62599    0.11128
  0   341     -5.61443    0.10486
  0   342     -5.61014    0.10249

  1   339     -5.73953    0.33662
  1   340     -5.65578    0.25541
  1   341     -5.63237    0.22965
  1   342     -5.60034    0.19421



Forces in eV/Ang:
  0 O    -0.00003   -0.01710    2.00198
  1 Ru    0.00007   -0.00675   -2.37881
  2 Ru   -0.00002   -0.00951    1.49327
  3 O    -1.15987    0.00141   -0.56694
  4 O     1.15987    0.00141   -0.56696
  5 O    -0.00002   -0.01344   -0.17216
  6 O     0.00002   -0.01699    0.36751
  7 Ru   -0.00001    0.00113   -0.13423
  8 Ru    0.00006   -0.02921    0.19265
  9 O    -0.78753    0.00426    0.06568
 10 O     0.78760    0.00419    0.06595
 11 O    -0.00034   -0.01355   -0.10051
 12 O     0.00062   -0.02676    0.00160
 13 Ru    0.00002   -0.12866    0.08073
 14 Ru    0.00147    0.00134    0.02269
 15 O    -0.01400   -0.00180   -0.00127
 16 O     0.01479   -0.00169   -0.00093
 17 O     0.00109   -0.08419    0.17160
 18 O    -0.00169   -0.01429   -0.01496
 19 Ru    0.00194    0.00715    0.03472
 20 Ru   -0.00991    0.24771   -0.53790
 21 O    -0.15759    0.21797    0.15171
 22 O     0.16062    0.22286    0.15314
 23 O     0.00121   -0.01604   -0.01152
 24 O    -0.00002   -0.00311    1.98127
 25 Ru    0.00006    0.01833   -2.40450
 26 Ru   -0.00001    0.00153    1.51852
 27 O    -1.21582   -0.00311   -0.59278
 28 O     1.21582   -0.00311   -0.59280
 29 O    -0.00006    0.00092   -0.25751
 30 O     0.00001    0.00330    0.36190
 31 Ru   -0.00002    0.01359   -0.16711
 32 Ru    0.00019   -0.04763    0.22166
 33 O    -0.84951   -0.00299    0.01777
 34 O     0.84958   -0.00295    0.01798
 35 O    -0.00021   -0.01467   -0.14022
 36 O     0.00004   -0.01597   -0.03234
 37 Ru   -0.00035    0.18144   -0.02385
 38 Ru    0.00155   -0.00225    0.01273
 39 O    -0.00066    0.00568   -0.01357
 40 O     0.00141    0.00535   -0.01356
 41 O     0.00078   -0.07656   -0.01844
 42 O    -0.00129   -0.00177   -0.01670
 43 Ru    0.00242    0.02327   -0.05811
 44 Ru   -0.00435    0.21621    0.45751
 45 O     0.33447   -0.16604   -0.89554
 46 O    -0.34098   -0.16732   -0.91941
 47 O    -0.00009    0.00795   -0.03175
 48 O    -0.00000    0.02168    1.99894
 49 Ru    0.00004   -0.01216   -2.39763
 50 Ru   -0.00001    0.00765    1.49490
 51 O    -1.21558    0.00176   -0.59234
 52 O     1.21558    0.00176   -0.59235
 53 O    -0.00011    0.01307   -0.20816
 54 O     0.00000    0.01241    0.36966
 55 Ru   -0.00005   -0.01342   -0.17928
 56 Ru    0.00034    0.07189    0.19971
 57 O    -0.86877   -0.00486    0.04336
 58 O     0.86882   -0.00480    0.04363
 59 O    -0.00020    0.02462   -0.11880
 60 O     0.00012   -0.00170   -0.09620
 61 Ru   -0.00003    0.02285    0.07962
 62 Ru    0.00149    0.00085    0.00381
 63 O    -0.00948   -0.00344    0.00077
 64 O     0.00926   -0.00342    0.00051
 65 O     0.00089   -0.02074    0.06124
 66 O    -0.00135    0.01319   -0.00457
 67 Ru    0.00093   -0.03402    0.03133
 68 Ru   -0.00286   -0.04480    0.04377
 69 O     0.02599    0.00154   -0.04831
 70 O    -0.02627    0.00192   -0.04840
 71 O    -0.00060   -0.00086   -0.03522
 72 N     0.04374    0.39745    0.54087
 73 N     0.00244   -0.75134    0.71768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.210289    2.509600   23.052082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.205882    3.614372   23.251704    ( 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  23:20:38  -2.85   +inf  -527.990594    3      1      
iter:   2  23:23:54  -3.13  -2.82  -529.852729    2      1      
iter:   3  23:27:10  -3.40  -1.93  -527.951807    3      1      
iter:   4  23:30:26  -4.10  -3.41  -527.947759    3      1      
iter:   5  23:33:41  -4.54  -3.65  -527.947662    3      1      
iter:   6  23:36:56  -4.78  -3.79  -527.946489    2      1      
iter:   7  23:40:12  -4.92  -4.17  -527.946825    2      1      
iter:   8  23:43:28  -5.51  -4.06  -527.946122    2      1      
iter:   9  23:46:43  -5.81  -4.32  -527.947027    2      1      
iter:  10  23:49:59  -5.86  -4.07  -527.945425    2      1      
iter:  11  23:53:15  -6.10  -3.90  -527.945919    2      1      
iter:  12  23:56:30  -6.28  -4.01  -527.945773    2      1      
iter:  13  23:59:45  -6.65  -4.19  -527.946237    2      1      
iter:  14  00:03:01  -6.91  -4.63  -527.945904    2      1      
iter:  15  00:06:17  -6.97  -4.38  -527.946443    2      1      
iter:  16  00:09:34  -7.50  -4.48  -527.946032    1      1      

Converged after 16 iterations.

Dipole moment: (-54.113397, -37.599754, 0.238333) |e|*Ang

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

Kinetic:       +326.976251
Potential:     -492.327354
External:        +0.000000
XC:            -377.816813
Entropy (-ST):   -1.823378
Local:          +16.133572
--------------------------
Free energy:   -528.857721
Extrapolated:  -527.946032

Fermi level: -5.62327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65976    0.13116
  0   340     -5.62458    0.11184
  0   341     -5.61182    0.10476
  0   342     -5.60769    0.10247

  1   339     -5.73730    0.33678
  1   340     -5.65329    0.25533
  1   341     -5.62993    0.22963
  1   342     -5.59781    0.19409



Forces in eV/Ang:
  0 O    -0.00005   -0.01697    2.00212
  1 Ru    0.00004   -0.00739   -2.37820
  2 Ru   -0.00002   -0.00935    1.49410
  3 O    -1.16008    0.00110   -0.56694
  4 O     1.16009    0.00111   -0.56696
  5 O    -0.00000   -0.01332   -0.17177
  6 O     0.00002   -0.01694    0.36802
  7 Ru   -0.00002    0.00070   -0.13404
  8 Ru   -0.00002   -0.02922    0.19243
  9 O    -0.78760    0.00421    0.06552
 10 O     0.78768    0.00413    0.06577
 11 O    -0.00031   -0.01356   -0.10054
 12 O     0.00061   -0.02710    0.00235
 13 Ru    0.00061   -0.13391    0.08130
 14 Ru    0.00138    0.00120    0.02183
 15 O    -0.01446   -0.00188   -0.00137
 16 O     0.01517   -0.00186   -0.00106
 17 O    -0.00256   -0.07804    0.17947
 18 O    -0.00172   -0.01454   -0.01540
 19 Ru    0.00192    0.00726    0.03113
 20 Ru    0.00069    0.24309   -0.55706
 21 O    -0.16213    0.22406    0.15310
 22 O     0.16505    0.23002    0.15649
 23 O     0.00256   -0.01600   -0.01117
 24 O     0.00001   -0.00252    1.98118
 25 Ru    0.00004    0.01917   -2.40408
 26 Ru   -0.00001    0.00223    1.51958
 27 O    -1.21602   -0.00275   -0.59277
 28 O     1.21603   -0.00274   -0.59278
 29 O    -0.00007    0.00157   -0.25734
 30 O     0.00002    0.00350    0.36182
 31 Ru   -0.00000    0.01417   -0.16697
 32 Ru    0.00018   -0.04747    0.22143
 33 O    -0.84950   -0.00286    0.01751
 34 O     0.84954   -0.00285    0.01770
 35 O    -0.00022   -0.01466   -0.14051
 36 O     0.00003   -0.01551   -0.03419
 37 Ru    0.00026    0.18582   -0.02476
 38 Ru    0.00159   -0.00204    0.01213
 39 O    -0.00069    0.00577   -0.01382
 40 O     0.00131    0.00563   -0.01382
 41 O     0.00141   -0.07743   -0.02006
 42 O    -0.00128   -0.00212   -0.01642
 43 Ru    0.00381    0.02392   -0.06163
 44 Ru   -0.00548    0.22086    0.46825
 45 O     0.33155   -0.17771   -0.90205
 46 O    -0.32528   -0.18787   -0.89336
 47 O    -0.00039    0.00868   -0.02997
 48 O    -0.00000    0.02096    1.99887
 49 Ru    0.00005   -0.01236   -2.39793
 50 Ru   -0.00001    0.00680    1.49590
 51 O    -1.21573    0.00172   -0.59227
 52 O     1.21574    0.00171   -0.59229
 53 O    -0.00008    0.01234   -0.20776
 54 O     0.00001    0.01217    0.36972
 55 Ru   -0.00010   -0.01354   -0.17919
 56 Ru    0.00026    0.07172    0.19926
 57 O    -0.86871   -0.00489    0.04304
 58 O     0.86882   -0.00486    0.04330
 59 O    -0.00023    0.02461   -0.11904
 60 O     0.00020   -0.00068   -0.09819
 61 Ru   -0.00051    0.02201    0.08059
 62 Ru    0.00157    0.00069    0.00321
 63 O    -0.01007   -0.00342    0.00028
 64 O     0.00986   -0.00346    0.00003
 65 O     0.00089   -0.02039    0.06131
 66 O    -0.00132    0.01361   -0.00473
 67 Ru    0.00099   -0.03438    0.02781
 68 Ru   -0.00252   -0.04902    0.04491
 69 O     0.02894    0.00332   -0.05131
 70 O    -0.02911    0.00402   -0.05119
 71 O    -0.00076   -0.00115   -0.03446
 72 N    -0.09845    0.51833    0.53578
 73 N    -0.05100   -0.87590    0.72589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207541    2.509379   23.048398    ( 0.0000,  0.0000,  0.0000)
  73 N      3.209394    3.612945   23.250859    ( 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  00:27:36  -3.84   +inf  -528.170940    3      1      
iter:   2  00:30:52  -2.50  -2.44  -539.844582    3      1      
iter:   3  00:34:08  -2.78  -1.56  -527.989558    4      1      
iter:   4  00:37:23  -3.41  -2.75  -527.949148    3      1      
iter:   5  00:40:39  -4.18  -3.27  -527.945064    3      1      
iter:   6  00:43:55  -4.52  -3.44  -527.945355    2      1      
iter:   7  00:47:10  -4.85  -3.84  -527.945341    2      1      
iter:   8  00:50:26  -5.31  -4.20  -527.944463    2      1      
iter:   9  00:53:42  -5.60  -4.05  -527.945044    2      1      
iter:  10  00:56:58  -6.03  -4.35  -527.944750    2      1      
iter:  11  01:00:14  -6.37  -4.16  -527.944787    2      1      
iter:  12  01:03:31  -6.67  -4.59  -527.944621    2      1      
iter:  13  01:06:47  -6.86  -4.63  -527.944859    2      1      
iter:  14  01:10:03  -7.22  -4.63  -527.944596    2      1      
iter:  15  01:13:18  -7.40  -4.78  -527.944682    2      1      

Converged after 15 iterations.

Dipole moment: (-54.113980, -37.599848, 0.237594) |e|*Ang

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

Kinetic:       +327.126362
Potential:     -492.439098
External:        +0.000000
XC:            -377.850680
Entropy (-ST):   -1.822924
Local:          +16.130196
--------------------------
Free energy:   -528.856144
Extrapolated:  -527.944682

Fermi level: -5.62339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65999    0.13122
  0   340     -5.62435    0.11164
  0   341     -5.61215    0.10487
  0   342     -5.60796    0.10255

  1   339     -5.73729    0.33666
  1   340     -5.65378    0.25573
  1   341     -5.63004    0.22961
  1   342     -5.59824    0.19443



Forces in eV/Ang:
  0 O    -0.00003   -0.01697    2.00438
  1 Ru    0.00005   -0.00672   -2.37615
  2 Ru   -0.00002   -0.00934    1.49423
  3 O    -1.16026    0.00141   -0.56632
  4 O     1.16026    0.00141   -0.56634
  5 O    -0.00002   -0.01334   -0.17253
  6 O     0.00002   -0.01696    0.36848
  7 Ru   -0.00002    0.00110   -0.13315
  8 Ru    0.00004   -0.02923    0.19344
  9 O    -0.78780    0.00429    0.06617
 10 O     0.78787    0.00423    0.06642
 11 O    -0.00034   -0.01359   -0.10040
 12 O     0.00058   -0.02711    0.00250
 13 Ru    0.00022   -0.13272    0.08252
 14 Ru    0.00144    0.00111    0.02305
 15 O    -0.01481   -0.00186   -0.00115
 16 O     0.01549   -0.00176   -0.00083
 17 O    -0.00125   -0.08023    0.17978
 18 O    -0.00142   -0.01479   -0.01503
 19 Ru    0.00162    0.00681    0.03669
 20 Ru   -0.00056    0.24129   -0.56903
 21 O    -0.16081    0.22221    0.15389
 22 O     0.16363    0.22703    0.15582
 23 O     0.00073   -0.01598   -0.00944
 24 O    -0.00002   -0.00309    1.98365
 25 Ru    0.00005    0.01846   -2.40200
 26 Ru   -0.00001    0.00153    1.51953
 27 O    -1.21619   -0.00310   -0.59215
 28 O     1.21620   -0.00310   -0.59217
 29 O    -0.00006    0.00108   -0.25801
 30 O     0.00001    0.00326    0.36273
 31 Ru   -0.00002    0.01368   -0.16602
 32 Ru    0.00018   -0.04775    0.22254
 33 O    -0.84972   -0.00301    0.01815
 34 O     0.84978   -0.00297    0.01836
 35 O    -0.00022   -0.01468   -0.14034
 36 O     0.00000   -0.01620   -0.03304
 37 Ru    0.00024    0.18532   -0.02332
 38 Ru    0.00158   -0.00205    0.01334
 39 O    -0.00106    0.00575   -0.01366
 40 O     0.00167    0.00548   -0.01372
 41 O     0.00055   -0.07724   -0.02030
 42 O    -0.00100   -0.00148   -0.01603
 43 Ru    0.00220    0.02455   -0.05815
 44 Ru   -0.00334    0.22430    0.46226
 45 O     0.33693   -0.17600   -0.90960
 46 O    -0.33272   -0.17968   -0.90366
 47 O     0.00078    0.00907   -0.02814
 48 O    -0.00000    0.02151    2.00135
 49 Ru    0.00005   -0.01231   -2.39499
 50 Ru   -0.00001    0.00750    1.49587
 51 O    -1.21600    0.00176   -0.59171
 52 O     1.21601    0.00175   -0.59173
 53 O    -0.00009    0.01282   -0.20842
 54 O     0.00001    0.01240    0.37062
 55 Ru   -0.00009   -0.01347   -0.17807
 56 Ru    0.00029    0.07202    0.20048
 57 O    -0.86895   -0.00487    0.04380
 58 O     0.86904   -0.00482    0.04407
 59 O    -0.00023    0.02464   -0.11886
 60 O     0.00013   -0.00045   -0.09691
 61 Ru   -0.00018    0.02208    0.08215
 62 Ru    0.00154    0.00081    0.00461
 63 O    -0.01044   -0.00342    0.00063
 64 O     0.01023   -0.00340    0.00035
 65 O     0.00090   -0.02050    0.06177
 66 O    -0.00127    0.01329   -0.00460
 67 Ru    0.00108   -0.03464    0.03532
 68 Ru   -0.00263   -0.04890    0.04387
 69 O     0.02756    0.00347   -0.04935
 70 O    -0.02809    0.00312   -0.04866
 71 O    -0.00052   -0.00167   -0.03237
 72 N    -0.00277    0.41156    0.55992
 73 N    -0.00133   -0.79728    0.74639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209535    2.516261   23.049436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218841    3.619412   23.247969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:28:08  -3.44   +inf  -527.940615    3      1      
iter:   2  01:31:26  -4.22  -3.68  -527.952000    3      1      
iter:   3  01:34:41  -4.61  -3.20  -527.940308    2      1      
iter:   4  01:37:57  -5.00  -3.31  -527.940993    3      1      
iter:   5  01:41:13  -5.32  -3.93  -527.941022    3      1      
iter:   6  01:44:29  -5.16  -4.19  -527.940775    3      1      
iter:   7  01:47:45  -5.71  -4.45  -527.940687    2      1      
iter:   8  01:51:02  -6.03  -4.32  -527.940984    2      1      
iter:   9  01:54:17  -6.32  -4.65  -527.940646    2      1      
iter:  10  01:57:33  -6.57  -4.38  -527.941414    2      1      
iter:  11  02:00:49  -6.80  -4.23  -527.941059    2      1      
iter:  12  02:04:05  -7.07  -4.72  -527.940986    2      1      
iter:  13  02:07:16  -7.29  -4.90  -527.941001    2      1      
iter:  14  02:10:30  -7.63  -5.05  -527.940981    2      1      

Converged after 14 iterations.

Dipole moment: (-54.113637, -37.600556, 0.238672) |e|*Ang

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

Kinetic:       +327.274482
Potential:     -492.552970
External:        +0.000000
XC:            -377.882721
Entropy (-ST):   -1.822792
Local:          +16.131625
--------------------------
Free energy:   -528.852377
Extrapolated:  -527.940981

Fermi level: -5.62280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65918    0.13110
  0   340     -5.62388    0.11171
  0   341     -5.61165    0.10492
  0   342     -5.60750    0.10263

  1   339     -5.73673    0.33669
  1   340     -5.65319    0.25573
  1   341     -5.62942    0.22958
  1   342     -5.59771    0.19449



Forces in eV/Ang:
  0 O    -0.00002   -0.01705    2.00275
  1 Ru    0.00005   -0.00681   -2.37727
  2 Ru   -0.00002   -0.00946    1.49165
  3 O    -1.15953    0.00139   -0.56718
  4 O     1.15954    0.00138   -0.56719
  5 O    -0.00003   -0.01337   -0.17230
  6 O     0.00003   -0.01697    0.36784
  7 Ru   -0.00002    0.00097   -0.13403
  8 Ru    0.00009   -0.02927    0.19288
  9 O    -0.78751    0.00427    0.06610
 10 O     0.78757    0.00423    0.06632
 11 O    -0.00035   -0.01356   -0.10061
 12 O     0.00046   -0.02723    0.00250
 13 Ru   -0.00008   -0.13373    0.08236
 14 Ru    0.00150    0.00104    0.02323
 15 O    -0.01435   -0.00194   -0.00073
 16 O     0.01499   -0.00178   -0.00038
 17 O    -0.00057   -0.08203    0.18278
 18 O    -0.00140   -0.01504   -0.01584
 19 Ru    0.00175    0.00640    0.03668
 20 Ru   -0.00215    0.24888   -0.56994
 21 O    -0.16178    0.22410    0.15724
 22 O     0.16459    0.22798    0.15927
 23 O     0.00036   -0.01557   -0.00882
 24 O    -0.00004   -0.00305    1.98206
 25 Ru    0.00005    0.01846   -2.40299
 26 Ru   -0.00000    0.00163    1.51699
 27 O    -1.21549   -0.00306   -0.59301
 28 O     1.21550   -0.00306   -0.59302
 29 O    -0.00005    0.00117   -0.25779
 30 O     0.00001    0.00328    0.36211
 31 Ru   -0.00002    0.01382   -0.16698
 32 Ru    0.00016   -0.04774    0.22204
 33 O    -0.84942   -0.00300    0.01812
 34 O     0.84947   -0.00295    0.01835
 35 O    -0.00020   -0.01460   -0.14059
 36 O    -0.00005   -0.01623   -0.03340
 37 Ru    0.00066    0.18740   -0.02364
 38 Ru    0.00156   -0.00191    0.01359
 39 O    -0.00063    0.00592   -0.01332
 40 O     0.00119    0.00555   -0.01338
 41 O    -0.00046   -0.07671   -0.02041
 42 O    -0.00111   -0.00143   -0.01656
 43 Ru    0.00206    0.02496   -0.05775
 44 Ru   -0.00086    0.22586    0.47041
 45 O     0.34196   -0.18106   -0.91948
 46 O    -0.32997   -0.18254   -0.89277
 47 O     0.00088    0.00888   -0.02755
 48 O    -0.00000    0.02156    1.99972
 49 Ru    0.00006   -0.01224   -2.39605
 50 Ru   -0.00001    0.00751    1.49331
 51 O    -1.21527    0.00175   -0.59255
 52 O     1.21527    0.00174   -0.59257
 53 O    -0.00009    0.01276   -0.20821
 54 O     0.00001    0.01240    0.36995
 55 Ru   -0.00009   -0.01345   -0.17894
 56 Ru    0.00028    0.07204    0.19990
 57 O    -0.86861   -0.00487    0.04378
 58 O     0.86871   -0.00481    0.04405
 59 O    -0.00023    0.02455   -0.11909
 60 O     0.00014   -0.00047   -0.09745
 61 Ru   -0.00001    0.02133    0.08186
 62 Ru    0.00157    0.00069    0.00477
 63 O    -0.01008   -0.00348    0.00097
 64 O     0.00990   -0.00340    0.00068
 65 O     0.00094   -0.02015    0.06197
 66 O    -0.00127    0.01344   -0.00510
 67 Ru    0.00067   -0.03466    0.03594
 68 Ru   -0.00267   -0.05076    0.04621
 69 O     0.02848    0.00445   -0.04844
 70 O    -0.02891    0.00373   -0.04743
 71 O    -0.00065   -0.00185   -0.03244
 72 N    -0.01093    0.25431    0.56669
 73 N     0.00104   -0.64690    0.78143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.214597    2.528735   23.054593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238376    3.631549   23.244302    ( 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  02:28:45  -2.86   +inf  -527.934404    2      1      
iter:   2  02:32:01  -3.64  -3.46  -528.011694    3      1      
iter:   3  02:35:17  -4.06  -2.69  -527.935050    3      1      
iter:   4  02:38:33  -4.47  -3.40  -527.935841    3      1      
iter:   5  02:41:49  -4.78  -3.76  -527.935451    2      1      
iter:   6  02:45:04  -4.65  -3.97  -527.934505    3      1      
iter:   7  02:48:20  -5.22  -3.97  -527.934677    2      1      
iter:   8  02:51:36  -5.45  -4.08  -527.936214    3      1      
iter:   9  02:54:52  -5.85  -3.95  -527.934146    2      1      
iter:  10  02:58:07  -5.92  -3.79  -527.935919    2      1      
iter:  11  03:01:25  -5.98  -3.97  -527.935699    2      1      
iter:  12  03:04:43  -6.49  -4.18  -527.935412    2      1      
iter:  13  03:08:01  -6.70  -4.45  -527.935517    2      1      
iter:  14  03:11:17  -7.03  -4.35  -527.935343    2      1      
iter:  15  03:14:30  -6.91  -4.58  -527.934901    2      1      
iter:  16  03:17:39  -7.20  -4.47  -527.935641    2      1      
iter:  17  03:20:48  -7.15  -4.27  -527.935069    2      1      
iter:  18  03:23:57  -7.25  -4.56  -527.935002    2      1      
iter:  19  03:27:06  -7.55  -4.70  -527.935136    2      1      

Converged after 19 iterations.

Dipole moment: (-54.113491, -37.602018, 0.242306) |e|*Ang

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

Kinetic:       +327.533636
Potential:     -492.758403
External:        +0.000000
XC:            -377.928899
Entropy (-ST):   -1.822815
Local:          +16.129936
--------------------------
Free energy:   -528.846543
Extrapolated:  -527.935136

Fermi level: -5.61961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65573    0.13096
  0   340     -5.62137    0.11209
  0   341     -5.60834    0.10485
  0   342     -5.60422    0.10258

  1   339     -5.73371    0.33683
  1   340     -5.64989    0.25560
  1   341     -5.62625    0.22959
  1   342     -5.59440    0.19435



Forces in eV/Ang:
  0 O     0.00000   -0.01692    2.00233
  1 Ru    0.00003   -0.00653   -2.37754
  2 Ru   -0.00001   -0.00932    1.49233
  3 O    -1.15942    0.00151   -0.56698
  4 O     1.15944    0.00149   -0.56698
  5 O    -0.00006   -0.01327   -0.17185
  6 O     0.00003   -0.01693    0.36807
  7 Ru   -0.00003    0.00126   -0.13403
  8 Ru    0.00019   -0.02917    0.19269
  9 O    -0.78767    0.00435    0.06627
 10 O     0.78772    0.00437    0.06644
 11 O    -0.00037   -0.01353   -0.10047
 12 O     0.00026   -0.02758    0.00259
 13 Ru   -0.00055   -0.13573    0.08208
 14 Ru    0.00154    0.00113    0.02239
 15 O    -0.01448   -0.00195   -0.00065
 16 O     0.01502   -0.00165   -0.00023
 17 O     0.00039   -0.08154    0.19073
 18 O    -0.00100   -0.01506   -0.01561
 19 Ru    0.00130    0.00683    0.03331
 20 Ru   -0.00043    0.25157   -0.59376
 21 O    -0.16387    0.22866    0.15812
 22 O     0.16666    0.23088    0.15981
 23 O    -0.00194   -0.01513   -0.00774
 24 O    -0.00007   -0.00326    1.98165
 25 Ru    0.00006    0.01835   -2.40341
 26 Ru    0.00000    0.00140    1.51764
 27 O    -1.21537   -0.00311   -0.59278
 28 O     1.21537   -0.00313   -0.59279
 29 O    -0.00004    0.00107   -0.25736
 30 O     0.00000    0.00322    0.36228
 31 Ru   -0.00004    0.01367   -0.16698
 32 Ru    0.00015   -0.04819    0.22181
 33 O    -0.84952   -0.00309    0.01823
 34 O     0.84957   -0.00301    0.01847
 35 O    -0.00019   -0.01475   -0.14064
 36 O    -0.00013   -0.01652   -0.03443
 37 Ru    0.00162    0.19057   -0.02405
 38 Ru    0.00143   -0.00238    0.01266
 39 O    -0.00070    0.00603   -0.01327
 40 O     0.00113    0.00544   -0.01343
 41 O    -0.00270   -0.07668   -0.02161
 42 O    -0.00110   -0.00249   -0.01591
 43 Ru   -0.00137    0.02488   -0.06084
 44 Ru    0.00730    0.23003    0.47614
 45 O     0.34746   -0.19193   -0.93584
 46 O    -0.32071   -0.18935   -0.87345
 47 O    -0.00066    0.00816   -0.02604
 48 O    -0.00000    0.02163    1.99933
 49 Ru    0.00008   -0.01240   -2.39613
 50 Ru   -0.00001    0.00761    1.49389
 51 O    -1.21520    0.00170   -0.59239
 52 O     1.21520    0.00167   -0.59240
 53 O    -0.00009    0.01276   -0.20773
 54 O     0.00002    0.01242    0.37023
 55 Ru   -0.00011   -0.01359   -0.17891
 56 Ru    0.00026    0.07238    0.19964
 57 O    -0.86870   -0.00493    0.04391
 58 O     0.86882   -0.00483    0.04419
 59 O    -0.00024    0.02467   -0.11903
 60 O     0.00016    0.00039   -0.09816
 61 Ru    0.00041    0.02003    0.08188
 62 Ru    0.00155    0.00103    0.00373
 63 O    -0.01027   -0.00357    0.00077
 64 O     0.01010   -0.00338    0.00040
 65 O     0.00102   -0.01965    0.06165
 66 O    -0.00119    0.01440   -0.00475
 67 Ru   -0.00089   -0.03490    0.03124
 68 Ru   -0.00243   -0.05349    0.04627
 69 O     0.03021    0.00600   -0.05049
 70 O    -0.03048    0.00474   -0.04925
 71 O    -0.00082   -0.00145   -0.03233
 72 N     0.07213    0.03676    0.46642
 73 N    -0.07082   -0.49712    0.73817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218656    2.532289   23.057739    ( 0.0000,  0.0000,  0.0000)
  73 N      3.245338    3.635038   23.243639    ( 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  03:34:56  -3.75   +inf  -527.947072    2      1      
iter:   2  03:38:13  -3.86  -3.16  -528.328923    3      1      
iter:   3  03:41:29  -4.05  -2.25  -527.934511    3      1      
iter:   4  03:44:44  -4.80  -4.00  -527.934794    2      1      
iter:   5  03:48:00  -5.29  -4.18  -527.934649    2      1      
iter:   6  03:51:16  -5.56  -4.34  -527.934090    2      1      
iter:   7  03:54:31  -5.67  -4.25  -527.934264    2      1      
iter:   8  03:57:47  -6.23  -4.60  -527.934344    2      1      
iter:   9  04:01:03  -6.64  -4.77  -527.934128    2      1      
iter:  10  04:04:18  -6.60  -4.38  -527.934605    2      1      
iter:  11  04:07:27  -7.17  -4.66  -527.934420    2      1      
iter:  12  04:10:33  -7.47  -4.85  -527.934440    2      1      

Converged after 12 iterations.

Dipole moment: (-54.112632, -37.602718, 0.244154) |e|*Ang

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

Kinetic:       +327.618293
Potential:     -492.829414
External:        +0.000000
XC:            -377.943148
Entropy (-ST):   -1.822762
Local:          +16.131210
--------------------------
Free energy:   -528.845821
Extrapolated:  -527.934440

Fermi level: -5.61817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65415    0.13089
  0   340     -5.62006    0.11216
  0   341     -5.60705    0.10494
  0   342     -5.60296    0.10268

  1   339     -5.73237    0.33691
  1   340     -5.64842    0.25557
  1   341     -5.62481    0.22959
  1   342     -5.59312    0.19453



Forces in eV/Ang:
  0 O     0.00001   -0.01698    2.00169
  1 Ru    0.00002   -0.00665   -2.37815
  2 Ru   -0.00001   -0.00936    1.49193
  3 O    -1.15953    0.00136   -0.56721
  4 O     1.15955    0.00134   -0.56721
  5 O    -0.00007   -0.01333   -0.17178
  6 O     0.00003   -0.01696    0.36824
  7 Ru   -0.00001    0.00116   -0.13349
  8 Ru    0.00019   -0.02922    0.19263
  9 O    -0.78753    0.00427    0.06636
 10 O     0.78757    0.00430    0.06652
 11 O    -0.00037   -0.01357   -0.09990
 12 O     0.00020   -0.02769    0.00371
 13 Ru   -0.00061   -0.13674    0.08517
 14 Ru    0.00155    0.00097    0.02406
 15 O    -0.01456   -0.00201   -0.00001
 16 O     0.01507   -0.00169    0.00047
 17 O    -0.00004   -0.08030    0.19502
 18 O    -0.00093   -0.01524   -0.01518
 19 Ru    0.00222    0.00671    0.03554
 20 Ru   -0.00201    0.24792   -0.60294
 21 O    -0.16517    0.22921    0.15918
 22 O     0.16755    0.23217    0.16228
 23 O     0.00175   -0.01570   -0.00736
 24 O    -0.00008   -0.00307    1.98108
 25 Ru    0.00005    0.01843   -2.40401
 26 Ru    0.00000    0.00149    1.51724
 27 O    -1.21550   -0.00301   -0.59304
 28 O     1.21551   -0.00303   -0.59304
 29 O    -0.00004    0.00134   -0.25743
 30 O     0.00000    0.00334    0.36230
 31 Ru   -0.00001    0.01371   -0.16641
 32 Ru    0.00014   -0.04815    0.22179
 33 O    -0.84937   -0.00305    0.01824
 34 O     0.84940   -0.00297    0.01849
 35 O    -0.00018   -0.01468   -0.14014
 36 O    -0.00014   -0.01629   -0.03401
 37 Ru    0.00208    0.19141   -0.02108
 38 Ru    0.00143   -0.00226    0.01438
 39 O    -0.00075    0.00604   -0.01266
 40 O     0.00106    0.00546   -0.01272
 41 O    -0.00288   -0.07667   -0.02075
 42 O    -0.00095   -0.00245   -0.01536
 43 Ru    0.00230    0.02487   -0.06074
 44 Ru    0.00605    0.23240    0.47505
 45 O     0.34866   -0.19600   -0.94788
 46 O    -0.31418   -0.19342   -0.85405
 47 O     0.00361    0.00890   -0.02523
 48 O    -0.00000    0.02150    1.99875
 49 Ru    0.00009   -0.01237   -2.39685
 50 Ru   -0.00001    0.00754    1.49350
 51 O    -1.21527    0.00175   -0.59262
 52 O     1.21526    0.00172   -0.59263
 53 O    -0.00008    0.01258   -0.20775
 54 O     0.00003    0.01234    0.37025
 55 Ru   -0.00011   -0.01354   -0.17833
 56 Ru    0.00022    0.07238    0.19950
 57 O    -0.86852   -0.00490    0.04393
 58 O     0.86866   -0.00480    0.04422
 59 O    -0.00024    0.02463   -0.11850
 60 O     0.00024    0.00063   -0.09745
 61 Ru    0.00040    0.01993    0.08489
 62 Ru    0.00155    0.00103    0.00548
 63 O    -0.01037   -0.00354    0.00125
 64 O     0.01019   -0.00334    0.00091
 65 O     0.00117   -0.01963    0.06278
 66 O    -0.00131    0.01450   -0.00444
 67 Ru   -0.00005   -0.03473    0.03340
 68 Ru   -0.00216   -0.05414    0.04698
 69 O     0.03083    0.00762   -0.05094
 70 O    -0.03164    0.00490   -0.04825
 71 O    -0.00042   -0.00149   -0.03147
 72 N     0.06811    0.00490    0.47585
 73 N    -0.10249   -0.45430    0.72672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.225886    2.534040   23.063371    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252837    3.638277   23.242699    ( 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  04:41:07  -3.53   +inf  -527.940189    3      1      
iter:   2  04:44:25  -3.94  -3.12  -528.061426    3      1      
iter:   3  04:47:42  -4.06  -2.58  -527.971746    3      1      
iter:   4  04:50:59  -4.43  -2.72  -527.935238    3      1      
iter:   5  04:54:16  -5.12  -4.22  -527.935448    2      1      
iter:   6  04:57:32  -5.37  -4.14  -527.935140    2      1      
iter:   7  05:00:48  -5.48  -4.33  -527.934889    2      1      
iter:   8  05:04:04  -5.89  -4.55  -527.935050    2      1      
iter:   9  05:07:20  -6.35  -4.60  -527.934713    2      1      
iter:  10  05:10:36  -6.76  -4.45  -527.934972    2      1      
iter:  11  05:13:51  -7.20  -4.86  -527.934834    2      1      
iter:  12  05:17:08  -7.23  -4.61  -527.934826    2      1      
iter:  13  05:20:25  -7.45  -4.74  -527.934924    2      1      

Converged after 13 iterations.

Dipole moment: (-54.112263, -37.603082, 0.245171) |e|*Ang

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

Kinetic:       +327.525504
Potential:     -492.761755
External:        +0.000000
XC:            -377.918002
Entropy (-ST):   -1.822897
Local:          +16.130778
--------------------------
Free energy:   -528.846372
Extrapolated:  -527.934924

Fermi level: -5.61710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65308    0.13089
  0   340     -5.61941    0.11239
  0   341     -5.60575    0.10481
  0   342     -5.60179    0.10262

  1   339     -5.73129    0.33690
  1   340     -5.64735    0.25558
  1   341     -5.62373    0.22958
  1   342     -5.59191    0.19438



Forces in eV/Ang:
  0 O     0.00001   -0.01727    2.00234
  1 Ru    0.00000   -0.00779   -2.37661
  2 Ru   -0.00001   -0.00971    1.49250
  3 O    -1.15932    0.00094   -0.56700
  4 O     1.15935    0.00092   -0.56699
  5 O    -0.00006   -0.01356   -0.17125
  6 O     0.00003   -0.01703    0.36930
  7 Ru   -0.00003    0.00049   -0.13293
  8 Ru    0.00018   -0.02934    0.19339
  9 O    -0.78778    0.00415    0.06658
 10 O     0.78782    0.00418    0.06673
 11 O    -0.00037   -0.01357   -0.10007
 12 O     0.00014   -0.02786    0.00331
 13 Ru   -0.00043   -0.13858    0.08362
 14 Ru    0.00155    0.00100    0.02265
 15 O    -0.01478   -0.00213   -0.00031
 16 O     0.01523   -0.00181    0.00013
 17 O    -0.00182   -0.07608    0.19691
 18 O    -0.00074   -0.01497   -0.01598
 19 Ru    0.00205    0.00661    0.03154
 20 Ru    0.00531    0.23916   -0.61389
 21 O    -0.16659    0.23173    0.15808
 22 O     0.16892    0.23465    0.16185
 23 O     0.00144   -0.01545   -0.00786
 24 O    -0.00008   -0.00218    1.98144
 25 Ru    0.00005    0.01926   -2.40206
 26 Ru    0.00001    0.00270    1.51809
 27 O    -1.21532   -0.00269   -0.59285
 28 O     1.21532   -0.00271   -0.59285
 29 O    -0.00003    0.00208   -0.25698
 30 O     0.00000    0.00359    0.36286
 31 Ru   -0.00001    0.01424   -0.16574
 32 Ru    0.00014   -0.04776    0.22241
 33 O    -0.84956   -0.00292    0.01854
 34 O     0.84958   -0.00285    0.01880
 35 O    -0.00019   -0.01473   -0.14042
 36 O    -0.00020   -0.01581   -0.03522
 37 Ru    0.00260    0.19207   -0.02329
 38 Ru    0.00147   -0.00220    0.01297
 39 O    -0.00080    0.00614   -0.01285
 40 O     0.00103    0.00558   -0.01301
 41 O    -0.00330   -0.07704   -0.02180
 42 O    -0.00083   -0.00294   -0.01593
 43 Ru    0.00185    0.02518   -0.06297
 44 Ru    0.00776    0.23270    0.48009
 45 O     0.34822   -0.20076   -0.95403
 46 O    -0.30348   -0.20060   -0.83330
 47 O     0.00276    0.00889   -0.02543
 48 O    -0.00000    0.02088    1.99899
 49 Ru    0.00010   -0.01206   -2.39629
 50 Ru   -0.00001    0.00667    1.49441
 51 O    -1.21501    0.00187   -0.59234
 52 O     1.21500    0.00183   -0.59235
 53 O    -0.00006    0.01207   -0.20735
 54 O     0.00004    0.01218    0.37061
 55 Ru   -0.00015   -0.01339   -0.17802
 56 Ru    0.00019    0.07210    0.19992
 57 O    -0.86872   -0.00488    0.04400
 58 O     0.86888   -0.00478    0.04429
 59 O    -0.00026    0.02467   -0.11876
 60 O     0.00022    0.00119   -0.09881
 61 Ru    0.00024    0.01980    0.08318
 62 Ru    0.00163    0.00093    0.00387
 63 O    -0.01052   -0.00355    0.00094
 64 O     0.01036   -0.00335    0.00056
 65 O     0.00113   -0.01951    0.06176
 66 O    -0.00121    0.01464   -0.00503
 67 Ru   -0.00025   -0.03487    0.02953
 68 Ru   -0.00218   -0.05567    0.04639
 69 O     0.03140    0.00757   -0.05284
 70 O    -0.03216    0.00491   -0.04997
 71 O    -0.00052   -0.00152   -0.03201
 72 N     0.01564    0.08807    0.52449
 73 N    -0.11825   -0.49189    0.72263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223369    2.529858   23.060855    ( 0.0000,  0.0000,  0.0000)
  73 N      3.248790    3.634655   23.242999    ( 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  05:50:42  -3.98   +inf  -527.940563    3      1      
iter:   2  05:53:58  -4.30  -3.40  -528.034066    3      1      
iter:   3  05:57:14  -4.48  -2.53  -527.936753    2      1      
iter:   4  06:00:29  -5.08  -3.76  -527.935568    3      1      
iter:   5  06:03:45  -5.66  -4.08  -527.935807    3      1      
iter:   6  06:07:00  -5.68  -4.31  -527.935805    3      1      
iter:   7  06:10:15  -6.16  -4.31  -527.935669    2      1      
iter:   8  06:13:30  -6.49  -4.66  -527.935246    2      1      
iter:   9  06:16:43  -6.82  -4.39  -527.936059    2      1      
iter:  10  06:20:01  -7.03  -4.21  -527.935480    2      1      
iter:  11  06:23:18  -6.86  -4.76  -527.935347    2      1      
iter:  12  06:26:29  -7.53  -4.66  -527.935400    2      1      

Converged after 12 iterations.

Dipole moment: (-54.112724, -37.602127, 0.243442) |e|*Ang

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

Kinetic:       +327.380061
Potential:     -492.638552
External:        +0.000000
XC:            -377.891794
Entropy (-ST):   -1.823130
Local:          +16.126450
--------------------------
Free energy:   -528.846965
Extrapolated:  -527.935400

Fermi level: -5.61893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65491    0.13089
  0   340     -5.62115    0.11234
  0   341     -5.60760    0.10482
  0   342     -5.60352    0.10257

  1   339     -5.73314    0.33692
  1   340     -5.64901    0.25539
  1   341     -5.62553    0.22955
  1   342     -5.59362    0.19425



Forces in eV/Ang:
  0 O     0.00001   -0.01693    2.00153
  1 Ru    0.00001   -0.00674   -2.37880
  2 Ru   -0.00001   -0.00934    1.49257
  3 O    -1.15964    0.00141   -0.56727
  4 O     1.15966    0.00139   -0.56727
  5 O    -0.00006   -0.01330   -0.17198
  6 O     0.00003   -0.01695    0.36767
  7 Ru   -0.00002    0.00111   -0.13481
  8 Ru    0.00017   -0.02929    0.19169
  9 O    -0.78759    0.00438    0.06595
 10 O     0.78764    0.00440    0.06611
 11 O    -0.00037   -0.01357   -0.10034
 12 O     0.00017   -0.02760    0.00314
 13 Ru   -0.00052   -0.13830    0.08292
 14 Ru    0.00165    0.00092    0.02308
 15 O    -0.01478   -0.00205   -0.00042
 16 O     0.01524   -0.00174   -0.00005
 17 O    -0.00160   -0.07635    0.19142
 18 O    -0.00055   -0.01518   -0.01521
 19 Ru    0.00176    0.00614    0.02976
 20 Ru    0.00693    0.24054   -0.60716
 21 O    -0.16524    0.23062    0.15726
 22 O     0.16755    0.23342    0.16018
 23 O    -0.00096   -0.01529   -0.00883
 24 O    -0.00007   -0.00314    1.98080
 25 Ru    0.00005    0.01858   -2.40473
 26 Ru    0.00001    0.00165    1.51794
 27 O    -1.21558   -0.00303   -0.59311
 28 O     1.21559   -0.00305   -0.59311
 29 O    -0.00003    0.00125   -0.25759
 30 O     0.00000    0.00326    0.36173
 31 Ru   -0.00001    0.01378   -0.16778
 32 Ru    0.00013   -0.04810    0.22082
 33 O    -0.84940   -0.00311    0.01785
 34 O     0.84943   -0.00304    0.01811
 35 O    -0.00020   -0.01480   -0.14057
 36 O    -0.00019   -0.01619   -0.03485
 37 Ru    0.00217    0.19113   -0.02382
 38 Ru    0.00156   -0.00220    0.01344
 39 O    -0.00067    0.00602   -0.01303
 40 O     0.00097    0.00547   -0.01333
 41 O    -0.00329   -0.07721   -0.02176
 42 O    -0.00064   -0.00280   -0.01525
 43 Ru   -0.00095    0.02549   -0.06369
 44 Ru    0.00873    0.22915    0.48376
 45 O     0.34721   -0.19752   -0.94564
 46 O    -0.30912   -0.19711   -0.84986
 47 O     0.00054    0.00846   -0.02657
 48 O    -0.00000    0.02151    1.99848
 49 Ru    0.00009   -0.01241   -2.39758
 50 Ru   -0.00001    0.00740    1.49419
 51 O    -1.21543    0.00171   -0.59264
 52 O     1.21542    0.00168   -0.59265
 53 O    -0.00007    0.01264   -0.20788
 54 O     0.00003    0.01240    0.36969
 55 Ru   -0.00013   -0.01354   -0.17975
 56 Ru    0.00020    0.07242    0.19848
 57 O    -0.86858   -0.00493    0.04346
 58 O     0.86874   -0.00483    0.04374
 59 O    -0.00027    0.02474   -0.11895
 60 O     0.00018    0.00101   -0.09867
 61 Ru    0.00021    0.02036    0.08336
 62 Ru    0.00169    0.00105    0.00462
 63 O    -0.01045   -0.00352    0.00086
 64 O     0.01030   -0.00334    0.00042
 65 O     0.00100   -0.01951    0.06216
 66 O    -0.00105    0.01479   -0.00414
 67 Ru   -0.00052   -0.03468    0.02785
 68 Ru   -0.00242   -0.05491    0.04676
 69 O     0.03089    0.00687   -0.05187
 70 O    -0.03160    0.00458   -0.04971
 71 O    -0.00054   -0.00131   -0.03299
 72 N     0.05727    0.19830    0.51881
 73 N    -0.08381   -0.59981    0.72389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224866    2.529655   23.060896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252525    3.635781   23.240938    ( 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  06:50:57  -4.22   +inf  -528.011286    3      1      
iter:   2  06:54:38  -3.02  -2.69  -531.687614    3      1      
iter:   3  06:58:16  -3.24  -1.79  -527.937461    3      1      
iter:   4  07:01:53  -4.17  -3.61  -527.933967    2      1      
iter:   5  07:05:29  -4.70  -4.12  -527.933935    2      1      
iter:   6  07:09:06  -5.10  -4.16  -527.933637    2      1      
iter:   7  07:12:43  -5.44  -4.16  -527.933750    3      1      
iter:   8  07:16:19  -6.14  -4.16  -527.932414    2      1      
iter:   9  07:19:56  -6.05  -3.97  -527.933596    2      1      
iter:  10  07:23:34  -6.50  -4.21  -527.933168    2      1      
iter:  11  07:27:08  -6.90  -4.56  -527.933200    2      1      
iter:  12  07:30:33  -7.12  -4.61  -527.932931    2      1      
iter:  13  07:33:59  -7.44  -4.72  -527.932956    2      1      

Converged after 13 iterations.

Dipole moment: (-54.112846, -37.601497, 0.241795) |e|*Ang

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

Kinetic:       +327.229034
Potential:     -492.520649
External:        +0.000000
XC:            -377.857807
Entropy (-ST):   -1.822917
Local:          +16.127925
--------------------------
Free energy:   -528.844415
Extrapolated:  -527.932956

Fermi level: -5.62043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65648    0.13092
  0   340     -5.62261    0.11232
  0   341     -5.60915    0.10485
  0   342     -5.60510    0.10261

  1   339     -5.73456    0.33685
  1   340     -5.65068    0.25558
  1   341     -5.62700    0.22952
  1   342     -5.59519    0.19432



Forces in eV/Ang:
  0 O     0.00001   -0.01709    2.00251
  1 Ru    0.00001   -0.00710   -2.37746
  2 Ru   -0.00001   -0.00946    1.49139
  3 O    -1.16057    0.00123   -0.56712
  4 O     1.16060    0.00121   -0.56712
  5 O    -0.00007   -0.01336   -0.17154
  6 O     0.00003   -0.01700    0.36867
  7 Ru   -0.00004    0.00082   -0.13248
  8 Ru    0.00019   -0.02936    0.19356
  9 O    -0.78764    0.00423    0.06619
 10 O     0.78768    0.00427    0.06633
 11 O    -0.00039   -0.01354   -0.10022
 12 O     0.00015   -0.02762    0.00342
 13 Ru   -0.00053   -0.13855    0.08444
 14 Ru    0.00158    0.00099    0.02312
 15 O    -0.01481   -0.00214   -0.00043
 16 O     0.01525   -0.00182   -0.00000
 17 O    -0.00156   -0.07522    0.19112
 18 O    -0.00061   -0.01516   -0.01522
 19 Ru    0.00209    0.00664    0.03464
 20 Ru    0.00483    0.24135   -0.59733
 21 O    -0.16580    0.23061    0.15860
 22 O     0.16804    0.23349    0.16220
 23 O     0.00130   -0.01478   -0.00870
 24 O    -0.00008   -0.00275    1.98177
 25 Ru    0.00005    0.01880   -2.40314
 26 Ru    0.00001    0.00202    1.51686
 27 O    -1.21652   -0.00292   -0.59297
 28 O     1.21653   -0.00294   -0.59298
 29 O    -0.00003    0.00154   -0.25711
 30 O    -0.00000    0.00339    0.36260
 31 Ru   -0.00002    0.01400   -0.16532
 32 Ru    0.00014   -0.04777    0.22280
 33 O    -0.84944   -0.00299    0.01808
 34 O     0.84946   -0.00291    0.01833
 35 O    -0.00020   -0.01468   -0.14042
 36 O    -0.00018   -0.01595   -0.03477
 37 Ru    0.00254    0.19100   -0.02299
 38 Ru    0.00147   -0.00192    0.01359
 39 O    -0.00072    0.00614   -0.01310
 40 O     0.00095    0.00558   -0.01329
 41 O    -0.00345   -0.07721   -0.02162
 42 O    -0.00071   -0.00206   -0.01524
 43 Ru    0.00135    0.02547   -0.05746
 44 Ru    0.00859    0.22779    0.49515
 45 O     0.35044   -0.19882   -0.95828
 46 O    -0.30723   -0.19785   -0.84009
 47 O     0.00299    0.00888   -0.02681
 48 O    -0.00000    0.02127    1.99938
 49 Ru    0.00010   -0.01227   -2.39654
 50 Ru   -0.00001    0.00712    1.49317
 51 O    -1.21631    0.00180   -0.59249
 52 O     1.21630    0.00176   -0.59251
 53 O    -0.00006    0.01239   -0.20736
 54 O     0.00003    0.01233    0.37048
 55 Ru   -0.00015   -0.01347   -0.17736
 56 Ru    0.00020    0.07217    0.20036
 57 O    -0.86860   -0.00491    0.04367
 58 O     0.86877   -0.00481    0.04396
 59 O    -0.00027    0.02458   -0.11882
 60 O     0.00021    0.00092   -0.09930
 61 Ru    0.00034    0.02041    0.08476
 62 Ru    0.00162    0.00069    0.00469
 63 O    -0.01059   -0.00356    0.00098
 64 O     0.01043   -0.00334    0.00057
 65 O     0.00111   -0.01981    0.06347
 66 O    -0.00117    0.01406   -0.00423
 67 Ru   -0.00024   -0.03526    0.03343
 68 Ru   -0.00222   -0.05563    0.04907
 69 O     0.03075    0.00726   -0.05137
 70 O    -0.03165    0.00425   -0.04837
 71 O    -0.00039   -0.00209   -0.03301
 72 N     0.05378    0.29164    0.54447
 73 N    -0.09010   -0.71363    0.69932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.235819    2.533105   23.063979    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277426    3.646810   23.225228    ( 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  07:53:20  -2.65   +inf  -527.938763    3      1      
iter:   2  07:56:58  -3.10  -2.82  -529.200019    3      1      
iter:   3  08:00:34  -3.35  -2.06  -527.955413    3      1      
iter:   4  08:04:09  -3.82  -2.71  -527.917878    3      1      
iter:   5  08:07:46  -4.32  -3.48  -527.920015    3      1      
iter:   6  08:11:24  -4.39  -3.34  -527.913486    3      1      
iter:   7  08:15:03  -4.43  -3.67  -527.913171    3      1      
iter:   8  08:18:42  -4.79  -3.88  -527.912995    3      1      
iter:   9  08:22:21  -5.21  -3.99  -527.911602    2      1      
iter:  10  08:26:02  -5.53  -3.78  -527.912506    2      1      
iter:  11  08:29:42  -5.76  -4.27  -527.912763    2      1      
iter:  12  08:33:21  -5.97  -4.16  -527.912030    2      1      
iter:  13  08:36:58  -5.99  -4.00  -527.912453    2      1      
iter:  14  08:40:30  -6.25  -4.41  -527.913095    2      1      
iter:  15  08:43:54  -6.64  -4.18  -527.912329    2      1      
iter:  16  08:47:17  -7.01  -4.39  -527.912592    2      1      
iter:  17  08:50:41  -7.25  -4.79  -527.912606    2      1      
iter:  18  08:54:05  -7.27  -4.80  -527.912415    2      1      
iter:  19  08:57:29  -7.60  -4.63  -527.912485    2      1      

Converged after 19 iterations.

Dipole moment: (-54.111720, -37.597117, 0.234425) |e|*Ang

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

Kinetic:       +326.529487
Potential:     -491.947835
External:        +0.000000
XC:            -377.712779
Entropy (-ST):   -1.823321
Local:          +16.130303
--------------------------
Free energy:   -528.824146
Extrapolated:  -527.912485

Fermi level: -5.62664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66288    0.13103
  0   340     -5.62989    0.11291
  0   341     -5.61536    0.10485
  0   342     -5.61117    0.10253

  1   339     -5.74072    0.33681
  1   340     -5.65684    0.25552
  1   341     -5.63309    0.22938
  1   342     -5.60141    0.19433



Forces in eV/Ang:
  0 O     0.00004   -0.01749    2.00252
  1 Ru   -0.00002   -0.00661   -2.37852
  2 Ru   -0.00000   -0.00990    1.49245
  3 O    -1.15920    0.00143   -0.56708
  4 O     1.15924    0.00140   -0.56707
  5 O    -0.00009   -0.01351   -0.17195
  6 O     0.00004   -0.01709    0.36761
  7 Ru   -0.00005    0.00112   -0.13452
  8 Ru    0.00028   -0.02994    0.19216
  9 O    -0.78761    0.00434    0.06591
 10 O     0.78763    0.00444    0.06598
 11 O    -0.00038   -0.01362   -0.10055
 12 O    -0.00013   -0.02816    0.00470
 13 Ru   -0.00101   -0.14150    0.08527
 14 Ru    0.00160    0.00089    0.02301
 15 O    -0.01527   -0.00214   -0.00025
 16 O     0.01552   -0.00167    0.00027
 17 O    -0.00169   -0.06559    0.18864
 18 O    -0.00045   -0.01555   -0.01590
 19 Ru    0.00143    0.00826    0.03317
 20 Ru    0.01019    0.22851   -0.59894
 21 O    -0.16831    0.23525    0.15558
 22 O     0.17056    0.23573    0.15931
 23 O    -0.00151   -0.01689   -0.01580
 24 O    -0.00012   -0.00315    1.98200
 25 Ru    0.00005    0.01794   -2.40352
 26 Ru    0.00001    0.00153    1.51772
 27 O    -1.21520   -0.00325   -0.59289
 28 O     1.21521   -0.00329   -0.59288
 29 O    -0.00001    0.00117   -0.25755
 30 O    -0.00000    0.00330    0.36208
 31 Ru   -0.00001    0.01348   -0.16742
 32 Ru    0.00010   -0.04777    0.22185
 33 O    -0.84934   -0.00317    0.01791
 34 O     0.84935   -0.00306    0.01820
 35 O    -0.00017   -0.01471   -0.14075
 36 O    -0.00033   -0.01548   -0.03561
 37 Ru    0.00397    0.19128   -0.02658
 38 Ru    0.00138   -0.00220    0.01353
 39 O    -0.00045    0.00621   -0.01295
 40 O     0.00045    0.00542   -0.01319
 41 O    -0.00604   -0.07946   -0.02316
 42 O    -0.00083   -0.00287   -0.01586
 43 Ru   -0.00049    0.02529   -0.06125
 44 Ru    0.01538    0.22214    0.52393
 45 O     0.37465   -0.21610   -1.01499
 46 O    -0.30602   -0.21000   -0.83805
 47 O     0.00260    0.01076   -0.03265
 48 O    -0.00000    0.02207    1.99958
 49 Ru    0.00013   -0.01187   -2.39638
 50 Ru   -0.00001    0.00806    1.49413
 51 O    -1.21507    0.00195   -0.59250
 52 O     1.21506    0.00190   -0.59251
 53 O    -0.00005    0.01288   -0.20743
 54 O     0.00005    0.01249    0.36968
 55 Ru   -0.00018   -0.01323   -0.17922
 56 Ru    0.00014    0.07280    0.19900
 57 O    -0.86844   -0.00490    0.04353
 58 O     0.86865   -0.00478    0.04383
 59 O    -0.00029    0.02467   -0.11938
 60 O     0.00028    0.00221   -0.10179
 61 Ru    0.00066    0.02079    0.08500
 62 Ru    0.00168    0.00112    0.00436
 63 O    -0.01071   -0.00367    0.00108
 64 O     0.01058   -0.00334    0.00065
 65 O     0.00125   -0.01999    0.06536
 66 O    -0.00110    0.01507   -0.00485
 67 Ru   -0.00142   -0.03651    0.03077
 68 Ru   -0.00191   -0.05728    0.04395
 69 O     0.03339    0.01042   -0.05782
 70 O    -0.03405    0.00609   -0.05353
 71 O    -0.00078   -0.00147   -0.03606
 72 N    -0.02832    0.93324    0.61562
 73 N    -0.25457   -1.31267    0.68819

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.231890    2.533756   23.062634    ( 0.0000,  0.0000,  0.0000)
  73 N      3.266104    3.644466   23.228191    ( 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  09:21:42  -3.49   +inf  -528.008149    3      1      
iter:   2  09:25:19  -2.93  -2.66  -532.228002    3      1      
iter:   3  09:28:57  -3.17  -1.76  -527.933193    3      1      
iter:   4  09:32:34  -3.84  -2.99  -527.920772    3      1      
iter:   5  09:36:12  -4.53  -3.68  -527.919002    3      1      
iter:   6  09:39:49  -4.88  -3.70  -527.919025    3      1      
iter:   7  09:43:26  -4.98  -3.91  -527.918112    3      1      
iter:   8  09:47:03  -5.13  -4.01  -527.918367    3      1      
iter:   9  09:50:40  -5.64  -4.18  -527.918468    2      1      
iter:  10  09:54:17  -6.30  -4.47  -527.918181    2      1      
iter:  11  09:57:55  -6.47  -4.38  -527.918707    2      1      
iter:  12  10:01:31  -6.57  -4.34  -527.918240    2      1      
iter:  13  10:04:58  -6.83  -4.30  -527.918451    2      1      
iter:  14  10:08:25  -6.95  -4.67  -527.918384    2      1      
iter:  15  10:11:53  -6.93  -4.64  -527.918312    2      1      
iter:  16  10:15:23  -7.09  -4.75  -527.918237    2      1      
iter:  17  10:18:50  -7.54  -4.76  -527.918657    2      1      

Converged after 17 iterations.

Dipole moment: (-54.112477, -37.598782, 0.236391) |e|*Ang

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

Kinetic:       +326.808570
Potential:     -492.156151
External:        +0.000000
XC:            -377.789425
Entropy (-ST):   -1.822489
Local:          +16.129594
--------------------------
Free energy:   -528.829901
Extrapolated:  -527.918657

Fermi level: -5.62436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66054    0.13099
  0   340     -5.62688    0.11251
  0   341     -5.61345    0.10506
  0   342     -5.60935    0.10279

  1   339     -5.73820    0.33662
  1   340     -5.65517    0.25619
  1   341     -5.63077    0.22934
  1   342     -5.59973    0.19499



Forces in eV/Ang:
  0 O     0.00002   -0.01673    2.00414
  1 Ru   -0.00001   -0.00669   -2.37437
  2 Ru   -0.00000   -0.00904    1.49062
  3 O    -1.15910    0.00138   -0.56707
  4 O     1.15914    0.00136   -0.56706
  5 O    -0.00008   -0.01294   -0.17219
  6 O     0.00003   -0.01685    0.36889
  7 Ru   -0.00004    0.00111   -0.13290
  8 Ru    0.00023   -0.02945    0.19379
  9 O    -0.78756    0.00434    0.06678
 10 O     0.78760    0.00441    0.06689
 11 O    -0.00039   -0.01360   -0.10025
 12 O    -0.00000   -0.02780    0.00522
 13 Ru   -0.00071   -0.14003    0.08650
 14 Ru    0.00164    0.00091    0.02454
 15 O    -0.01520   -0.00211   -0.00019
 16 O     0.01554   -0.00171    0.00025
 17 O    -0.00221   -0.06950    0.18876
 18 O    -0.00016   -0.01581   -0.01673
 19 Ru    0.00173    0.00829    0.04459
 20 Ru    0.01143    0.23064   -0.60180
 21 O    -0.16787    0.23297    0.16204
 22 O     0.16985    0.23525    0.16595
 23 O     0.00003   -0.01529   -0.00882
 24 O    -0.00009   -0.00305    1.98331
 25 Ru    0.00004    0.01881   -2.40052
 26 Ru    0.00001    0.00166    1.51601
 27 O    -1.21499   -0.00284   -0.59288
 28 O     1.21500   -0.00287   -0.59287
 29 O    -0.00002    0.00126   -0.25790
 30 O    -0.00001    0.00331    0.36268
 31 Ru   -0.00001    0.01398   -0.16601
 32 Ru    0.00012   -0.04790    0.22304
 33 O    -0.84930   -0.00302    0.01867
 34 O     0.84932   -0.00294    0.01894
 35 O    -0.00020   -0.01471   -0.14060
 36 O    -0.00025   -0.01575   -0.03422
 37 Ru    0.00329    0.19113   -0.02457
 38 Ru    0.00147   -0.00222    0.01488
 39 O    -0.00059    0.00620   -0.01307
 40 O     0.00068    0.00554   -0.01340
 41 O    -0.00503   -0.07852   -0.02359
 42 O    -0.00043   -0.00220   -0.01672
 43 Ru   -0.00143    0.02559   -0.04955
 44 Ru    0.01441    0.22560    0.51920
 45 O     0.36557   -0.20927   -0.98924
 46 O    -0.30939   -0.20708   -0.84090
 47 O     0.00181    0.00925   -0.02576
 48 O    -0.00000    0.02121    2.00116
 49 Ru    0.00011   -0.01267   -2.39355
 50 Ru   -0.00001    0.00707    1.49225
 51 O    -1.21481    0.00158   -0.59246
 52 O     1.21481    0.00153   -0.59248
 53 O    -0.00005    0.01223   -0.20784
 54 O     0.00004    0.01226    0.37085
 55 Ru   -0.00017   -0.01373   -0.17786
 56 Ru    0.00016    0.07243    0.20063
 57 O    -0.86840   -0.00501    0.04426
 58 O     0.86860   -0.00490    0.04454
 59 O    -0.00029    0.02465   -0.11906
 60 O     0.00023    0.00168   -0.10003
 61 Ru    0.00045    0.02029    0.08604
 62 Ru    0.00169    0.00111    0.00597
 63 O    -0.01086   -0.00364    0.00109
 64 O     0.01071   -0.00337    0.00061
 65 O     0.00113   -0.01953    0.06502
 66 O    -0.00101    0.01473   -0.00580
 67 Ru   -0.00120   -0.03693    0.04363
 68 Ru   -0.00195   -0.05748    0.04848
 69 O     0.03177    0.00884   -0.04983
 70 O    -0.03274    0.00520   -0.04656
 71 O    -0.00039   -0.00172   -0.03054
 72 N     0.03859    0.58530    0.56877
 73 N    -0.09157   -0.94320    0.68601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.234249    2.539748   23.063481    ( 0.0000,  0.0000,  0.0000)
  73 N      3.269582    3.650279   23.222029    ( 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  10:27:16  -3.50   +inf  -528.219169    3      1      
iter:   2  10:30:55  -2.22  -2.30  -547.329003    3      1      
iter:   3  10:34:35  -2.52  -1.49  -528.094997    4      1      
iter:   4  10:38:15  -3.19  -2.51  -527.952360    3      1      
iter:   5  10:41:54  -3.80  -2.91  -527.933968    3      1      
iter:   6  10:45:32  -4.13  -3.06  -527.916186    3      1      
iter:   7  10:49:11  -4.56  -3.70  -527.913919    2      1      
iter:   8  10:52:50  -5.04  -3.94  -527.914714    2      1      
iter:   9  10:56:27  -5.28  -3.78  -527.912280    2      1      
iter:  10  10:59:52  -5.83  -4.12  -527.912591    2      1      
iter:  11  11:03:18  -6.08  -4.27  -527.912567    2      1      
iter:  12  11:06:44  -6.17  -4.20  -527.911824    2      1      
iter:  13  11:10:11  -6.51  -4.24  -527.912020    2      1      
iter:  14  11:13:37  -6.81  -4.67  -527.912152    2      1      
iter:  15  11:17:01  -7.07  -4.53  -527.911713    2      1      
iter:  16  11:20:25  -7.18  -4.51  -527.911965    2      1      
iter:  17  11:23:50  -7.32  -4.72  -527.911988    2      1      
iter:  18  11:27:14  -7.52  -4.72  -527.911859    2      1      

Converged after 18 iterations.

Dipole moment: (-54.112022, -37.599392, 0.238777) |e|*Ang

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

Kinetic:       +327.028091
Potential:     -492.323893
External:        +0.000000
XC:            -377.833918
Entropy (-ST):   -1.823337
Local:          +16.129529
--------------------------
Free energy:   -528.823528
Extrapolated:  -527.911859

Fermi level: -5.62243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65850    0.13094
  0   340     -5.62580    0.11298
  0   341     -5.61128    0.10493
  0   342     -5.60720    0.10267

  1   339     -5.73657    0.33687
  1   340     -5.65258    0.25548
  1   341     -5.62895    0.22946
  1   342     -5.59739    0.19455



Forces in eV/Ang:
  0 O     0.00003   -0.01697    2.00015
  1 Ru   -0.00002   -0.00700   -2.37883
  2 Ru   -0.00000   -0.00932    1.49532
  3 O    -1.16140    0.00127   -0.56603
  4 O     1.16144    0.00125   -0.56602
  5 O    -0.00008   -0.01320   -0.17380
  6 O     0.00003   -0.01694    0.36916
  7 Ru   -0.00004    0.00091   -0.13503
  8 Ru    0.00023   -0.02964    0.19173
  9 O    -0.78843    0.00430    0.06645
 10 O     0.78847    0.00438    0.06655
 11 O    -0.00038   -0.01364   -0.10139
 12 O    -0.00004   -0.02814    0.00466
 13 Ru   -0.00076   -0.14148    0.08511
 14 Ru    0.00162    0.00091    0.02294
 15 O    -0.01526   -0.00210    0.00009
 16 O     0.01557   -0.00170    0.00054
 17 O    -0.00237   -0.06872    0.18978
 18 O    -0.00031   -0.01600   -0.01566
 19 Ru    0.00179    0.00815    0.03690
 20 Ru    0.01072    0.22519   -0.61790
 21 O    -0.16989    0.23547    0.15942
 22 O     0.17191    0.23734    0.16354
 23 O     0.00033   -0.01579   -0.01399
 24 O    -0.00010   -0.00284    1.97941
 25 Ru    0.00004    0.01887   -2.40456
 26 Ru    0.00001    0.00193    1.52071
 27 O    -1.21732   -0.00290   -0.59181
 28 O     1.21732   -0.00293   -0.59181
 29 O    -0.00002    0.00144   -0.25950
 30 O    -0.00000    0.00335    0.36297
 31 Ru   -0.00001    0.01402   -0.16816
 32 Ru    0.00012   -0.04777    0.22119
 33 O    -0.85016   -0.00309    0.01839
 34 O     0.85016   -0.00300    0.01867
 35 O    -0.00019   -0.01472   -0.14176
 36 O    -0.00027   -0.01586   -0.03584
 37 Ru    0.00358    0.19302   -0.02695
 38 Ru    0.00144   -0.00202    0.01354
 39 O    -0.00063    0.00620   -0.01286
 40 O     0.00067    0.00552   -0.01314
 41 O    -0.00523   -0.07875   -0.02550
 42 O    -0.00060   -0.00239   -0.01551
 43 Ru    0.00017    0.02581   -0.05980
 44 Ru    0.01390    0.22990    0.51949
 45 O     0.37382   -0.21702   -1.01080
 46 O    -0.31143   -0.21375   -0.84579
 47 O     0.00297    0.00965   -0.03057
 48 O    -0.00000    0.02123    1.99710
 49 Ru    0.00012   -0.01242   -2.39788
 50 Ru   -0.00001    0.00708    1.49702
 51 O    -1.21711    0.00176   -0.59140
 52 O     1.21710    0.00171   -0.59141
 53 O    -0.00005    0.01230   -0.20940
 54 O     0.00004    0.01231    0.37098
 55 Ru   -0.00018   -0.01356   -0.18000
 56 Ru    0.00014    0.07249    0.19853
 57 O    -0.86923   -0.00492    0.04399
 58 O     0.86943   -0.00481    0.04428
 59 O    -0.00029    0.02471   -0.12023
 60 O     0.00026    0.00227   -0.10165
 61 Ru    0.00046    0.01986    0.08463
 62 Ru    0.00169    0.00089    0.00444
 63 O    -0.01095   -0.00366    0.00136
 64 O     0.01081   -0.00338    0.00091
 65 O     0.00119   -0.01956    0.06378
 66 O    -0.00107    0.01494   -0.00476
 67 Ru   -0.00101   -0.03696    0.03428
 68 Ru   -0.00190   -0.05857    0.04568
 69 O     0.03333    0.01089   -0.05597
 70 O    -0.03423    0.00686   -0.05201
 71 O    -0.00048   -0.00145   -0.03607
 72 N    -0.01084    0.41792    0.57505
 73 N    -0.14694   -0.82545    0.74418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.235885    2.549407   23.065479    ( 0.0000,  0.0000,  0.0000)
  73 N      3.264958    3.658934   23.211299    ( 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  11:35:35  -3.17   +inf  -527.951476    3      1      
iter:   2  11:39:13  -3.16  -2.82  -530.058370    3      1      
iter:   3  11:42:50  -3.41  -1.90  -527.905353    3      1      
iter:   4  11:46:27  -4.14  -3.44  -527.904133    3      1      
iter:   5  11:50:03  -4.65  -3.69  -527.902644    3      1      
iter:   6  11:53:39  -4.92  -3.77  -527.902216    3      1      
iter:   7  11:57:15  -4.88  -3.90  -527.901565    3      1      
iter:   8  12:00:52  -5.05  -3.98  -527.905802    2      1      
iter:   9  12:04:29  -5.80  -3.53  -527.901776    2      1      
iter:  10  12:08:05  -6.03  -4.17  -527.902421    2      1      
iter:  11  12:11:43  -6.39  -4.32  -527.902201    2      1      
iter:  12  12:15:19  -6.25  -4.28  -527.902487    3      1      
iter:  13  12:18:57  -6.52  -4.27  -527.902515    2      1      
iter:  14  12:22:34  -6.54  -4.42  -527.902475    2      1      
iter:  15  12:25:59  -6.54  -4.48  -527.901008    2      1      
iter:  16  12:29:26  -6.51  -3.74  -527.902340    2      1      
iter:  17  12:32:53  -7.15  -4.69  -527.902222    2      1      
iter:  18  12:36:19  -7.37  -4.85  -527.902196    2      1      
iter:  19  12:39:43  -7.61  -4.76  -527.902243    2      1      

Converged after 19 iterations.

Dipole moment: (-54.111815, -37.599912, 0.241641) |e|*Ang

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

Kinetic:       +327.551067
Potential:     -492.734866
External:        +0.000000
XC:            -377.937725
Entropy (-ST):   -1.822911
Local:          +16.130737
--------------------------
Free energy:   -528.813698
Extrapolated:  -527.902243

Fermi level: -5.62003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65576    0.13075
  0   340     -5.62401    0.11332
  0   341     -5.60881    0.10488
  0   342     -5.60468    0.10260

  1   339     -5.73405    0.33676
  1   340     -5.65046    0.25577
  1   341     -5.62647    0.22937
  1   342     -5.59495    0.19450



Forces in eV/Ang:
  0 O     0.00002   -0.01681    2.00275
  1 Ru   -0.00002   -0.00622   -2.37668
  2 Ru   -0.00000   -0.00919    1.49209
  3 O    -1.15933    0.00159   -0.56697
  4 O     1.15937    0.00157   -0.56697
  5 O    -0.00006   -0.01298   -0.17191
  6 O     0.00003   -0.01690    0.36861
  7 Ru   -0.00005    0.00138   -0.13326
  8 Ru    0.00018   -0.02965    0.19335
  9 O    -0.78780    0.00444    0.06670
 10 O     0.78785    0.00449    0.06680
 11 O    -0.00038   -0.01368   -0.10017
 12 O     0.00001   -0.02823    0.00549
 13 Ru   -0.00045   -0.14220    0.08588
 14 Ru    0.00158    0.00082    0.02256
 15 O    -0.01528   -0.00207   -0.00056
 16 O     0.01562   -0.00173   -0.00014
 17 O    -0.00362   -0.06842    0.19203
 18 O    -0.00029   -0.01656   -0.01668
 19 Ru    0.00157    0.00817    0.03584
 20 Ru    0.01458    0.22064   -0.63898
 21 O    -0.17077    0.23788    0.16228
 22 O     0.17279    0.24048    0.16670
 23 O     0.00063   -0.01511   -0.00792
 24 O    -0.00008   -0.00349    1.98216
 25 Ru    0.00004    0.01823   -2.40258
 26 Ru    0.00001    0.00119    1.51741
 27 O    -1.21527   -0.00316   -0.59273
 28 O     1.21528   -0.00318   -0.59273
 29 O    -0.00003    0.00098   -0.25764
 30 O    -0.00000    0.00320    0.36267
 31 Ru   -0.00000    0.01366   -0.16635
 32 Ru    0.00013   -0.04817    0.22293
 33 O    -0.84949   -0.00316    0.01855
 34 O     0.84949   -0.00309    0.01882
 35 O    -0.00020   -0.01476   -0.14066
 36 O    -0.00025   -0.01581   -0.03596
 37 Ru    0.00346    0.19451   -0.02736
 38 Ru    0.00147   -0.00244    0.01298
 39 O    -0.00058    0.00621   -0.01383
 40 O     0.00063    0.00564   -0.01413
 41 O    -0.00474   -0.07813   -0.02640
 42 O    -0.00049   -0.00280   -0.01593
 43 Ru   -0.00021    0.02608   -0.06111
 44 Ru    0.01366    0.23137    0.53755
 45 O     0.37886   -0.22648   -1.01638
 46 O    -0.31690   -0.22604   -0.85313
 47 O     0.00211    0.00875   -0.02395
 48 O    -0.00000    0.02173    1.99993
 49 Ru    0.00011   -0.01255   -2.39491
 50 Ru   -0.00001    0.00770    1.49361
 51 O    -1.21517    0.00166   -0.59243
 52 O     1.21516    0.00162   -0.59244
 53 O    -0.00004    0.01253   -0.20741
 54 O     0.00004    0.01241    0.37079
 55 Ru   -0.00019   -0.01367   -0.17799
 56 Ru    0.00013    0.07295    0.20035
 57 O    -0.86857   -0.00497    0.04421
 58 O     0.86877   -0.00487    0.04449
 59 O    -0.00030    0.02478   -0.11903
 60 O     0.00026    0.00258   -0.10192
 61 Ru    0.00023    0.01866    0.08550
 62 Ru    0.00172    0.00133    0.00392
 63 O    -0.01115   -0.00365    0.00034
 64 O     0.01099   -0.00342   -0.00011
 65 O     0.00113   -0.01888    0.06403
 66 O    -0.00101    0.01580   -0.00536
 67 Ru   -0.00109   -0.03724    0.03272
 68 Ru   -0.00179   -0.06153    0.04808
 69 O     0.03579    0.01259   -0.05551
 70 O    -0.03667    0.00903   -0.05190
 71 O    -0.00047   -0.00111   -0.03131
 72 N    -0.02043    0.05933    0.54120
 73 N    -0.09167   -0.43271    0.84720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.235132    2.548575   23.065977    ( 0.0000,  0.0000,  0.0000)
  73 N      3.262076    3.659603   23.209280    ( 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  12:48:08  -4.43   +inf  -527.911456    3      1      
iter:   2  12:51:47  -3.44  -2.91  -529.299288    3      1      
iter:   3  12:55:28  -3.59  -2.04  -527.902865    3      1      
iter:   4  12:59:07  -4.37  -3.55  -527.902183    3      1      
iter:   5  13:02:47  -5.03  -3.92  -527.902101    2      1      
iter:   6  13:06:27  -5.35  -3.95  -527.901138    2      1      
iter:   7  13:10:07  -5.72  -4.31  -527.901004    2      1      
iter:   8  13:13:48  -6.05  -4.50  -527.901211    2      1      
iter:   9  13:17:24  -6.31  -4.24  -527.900649    2      1      
iter:  10  13:20:51  -6.93  -4.76  -527.900869    2      1      
iter:  11  13:24:16  -7.18  -4.63  -527.900813    2      1      
iter:  12  13:27:43  -7.15  -4.62  -527.900569    2      1      
iter:  13  13:31:12  -7.44  -4.65  -527.900671    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111916, -37.599483, 0.240614) |e|*Ang

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

Kinetic:       +327.364976
Potential:     -492.582775
External:        +0.000000
XC:            -377.900289
Entropy (-ST):   -1.823085
Local:          +16.128959
--------------------------
Free energy:   -528.812213
Extrapolated:  -527.900671

Fermi level: -5.62114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.65691    0.13077
  0   340     -5.62536    0.11345
  0   341     -5.60976    0.10479
  0   342     -5.60568    0.10254

  1   339     -5.73518    0.33678
  1   340     -5.65138    0.25556
  1   341     -5.62753    0.22931
  1   342     -5.59586    0.19428



Forces in eV/Ang:
  0 O     0.00002   -0.01717    2.00229
  1 Ru   -0.00002   -0.00714   -2.37764
  2 Ru   -0.00000   -0.00955    1.49262
  3 O    -1.15970    0.00113   -0.56688
  4 O     1.15973    0.00111   -0.56687
  5 O    -0.00006   -0.01325   -0.17195
  6 O     0.00003   -0.01703    0.36795
  7 Ru   -0.00005    0.00074   -0.13496
  8 Ru    0.00017   -0.02990    0.19214
  9 O    -0.78787    0.00421    0.06609
 10 O     0.78792    0.00426    0.06621
 11 O    -0.00037   -0.01371   -0.10038
 12 O     0.00005   -0.02843    0.00539
 13 Ru   -0.00035   -0.14311    0.08513
 14 Ru    0.00155    0.00081    0.02242
 15 O    -0.01527   -0.00222   -0.00047
 16 O     0.01561   -0.00189   -0.00008
 17 O    -0.00385   -0.06689    0.19089
 18 O    -0.00034   -0.01635   -0.01681
 19 Ru    0.00121    0.00777    0.03283
 20 Ru    0.01649    0.22267   -0.63322
 21 O    -0.17065    0.23805    0.16076
 22 O     0.17275    0.24057    0.16487
 23 O    -0.00042   -0.01510   -0.00900
 24 O    -0.00008   -0.00261    1.98166
 25 Ru    0.00003    0.01881   -2.40306
 26 Ru    0.00001    0.00211    1.51810
 27 O    -1.21567   -0.00284   -0.59269
 28 O     1.21568   -0.00286   -0.59269
 29 O    -0.00003    0.00162   -0.25778
 30 O    -0.00000    0.00344    0.36174
 31 Ru   -0.00000    0.01406   -0.16798
 32 Ru    0.00013   -0.04760    0.22153
 33 O    -0.84955   -0.00302    0.01813
 34 O     0.84955   -0.00295    0.01840
 35 O    -0.00020   -0.01465   -0.14090
 36 O    -0.00028   -0.01551   -0.03617
 37 Ru    0.00331    0.19451   -0.02877
 38 Ru    0.00149   -0.00214    0.01296
 39 O    -0.00043    0.00633   -0.01362
 40 O     0.00051    0.00576   -0.01395
 41 O    -0.00453   -0.07796   -0.02750
 42 O    -0.00057   -0.00280   -0.01610
 43 Ru   -0.00107    0.02636   -0.06147
 44 Ru    0.01291    0.22569    0.55435
 45 O     0.37872   -0.22742   -1.01423
 46 O    -0.31942   -0.22711   -0.86219
 47 O     0.00120    0.00896   -0.02534
 48 O    -0.00000    0.02124    1.99937
 49 Ru    0.00011   -0.01223   -2.39657
 50 Ru   -0.00001    0.00712    1.49437
 51 O    -1.21545    0.00185   -0.59228
 52 O     1.21545    0.00180   -0.59229
 53 O    -0.00004    0.01215   -0.20762
 54 O     0.00004    0.01229    0.36961
 55 Ru   -0.00018   -0.01346   -0.17985
 56 Ru    0.00013    0.07264    0.19878
 57 O    -0.86865   -0.00486    0.04355
 58 O     0.86885   -0.00477    0.04384
 59 O    -0.00030    0.02472   -0.11932
 60 O     0.00022    0.00271   -0.10270
 61 Ru    0.00016    0.01900    0.08477
 62 Ru    0.00173    0.00104    0.00375
 63 O    -0.01108   -0.00362    0.00049
 64 O     0.01094   -0.00341    0.00007
 65 O     0.00111   -0.01912    0.06409
 66 O    -0.00099    0.01559   -0.00541
 67 Ru   -0.00118   -0.03717    0.02969
 68 Ru   -0.00180   -0.06219    0.04816
 69 O     0.03598    0.01236   -0.05744
 70 O    -0.03668    0.00921   -0.05418
 71 O    -0.00058   -0.00114   -0.03270
 72 N    -0.02628    0.18040    0.54709
 73 N    -0.12325   -0.54395    0.78752

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.229701    2.544798   23.068595    ( 0.0000,  0.0000,  0.0000)
  73 N      3.242025    3.665742   23.192238    ( 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  13:40:27  -2.76   +inf  -527.915773    3      1      
iter:   2  13:44:05  -3.08  -2.79  -529.665676    3      1      
iter:   3  13:47:42  -3.32  -1.99  -527.903015    3      1      
iter:   4  13:51:19  -3.87  -2.90  -527.894325    3      1      
iter:   5  13:54:56  -4.30  -3.22  -527.892743    3      1      
iter:   6  13:58:32  -4.32  -3.26  -527.884481    3      1      
iter:   7  14:02:09  -4.35  -3.56  -527.883428    3      1      
iter:   8  14:05:48  -4.76  -3.86  -527.883846    3      1      
iter:   9  14:09:24  -5.19  -3.78  -527.881535    2      1      
iter:  10  14:13:04  -5.63  -3.68  -527.882687    2      1      
iter:  11  14:16:44  -5.59  -4.14  -527.882882    2      1      
iter:  12  14:20:22  -5.86  -4.24  -527.882292    2      1      
iter:  13  14:24:01  -5.91  -4.00  -527.882791    2      1      
iter:  14  14:27:39  -6.16  -4.37  -527.883364    3      1      
iter:  15  14:31:19  -6.25  -4.10  -527.882581    2      1      
iter:  16  14:34:59  -6.57  -4.55  -527.882710    2      1      
iter:  17  14:38:34  -6.85  -4.70  -527.883198    2      1      
iter:  18  14:41:59  -7.15  -4.25  -527.882690    2      1      
iter:  19  14:45:24  -7.53  -4.81  -527.882677    2      1      

Converged after 19 iterations.

Dipole moment: (-54.112958, -37.593423, 0.230017) |e|*Ang

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

Kinetic:       +326.390108
Potential:     -491.799563
External:        +0.000000
XC:            -377.691705
Entropy (-ST):   -1.823474
Local:          +16.130219
--------------------------
Free energy:   -528.794414
Extrapolated:  -527.882677

Fermi level: -5.63042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66651    0.13095
  0   340     -5.63565    0.11402
  0   341     -5.61908    0.10482
  0   342     -5.61489    0.10250

  1   339     -5.74433    0.33667
  1   340     -5.66067    0.25558
  1   341     -5.63662    0.22912
  1   342     -5.60514    0.19429



Forces in eV/Ang:
  0 O    -0.00002   -0.01724    2.00356
  1 Ru   -0.00000   -0.00704   -2.37707
  2 Ru   -0.00001   -0.00962    1.49270
  3 O    -1.15911    0.00123   -0.56672
  4 O     1.15913    0.00122   -0.56672
  5 O    -0.00003   -0.01305   -0.17161
  6 O     0.00002   -0.01706    0.36818
  7 Ru   -0.00005    0.00084   -0.13400
  8 Ru    0.00008   -0.03036    0.19308
  9 O    -0.78764    0.00442    0.06622
 10 O     0.78771    0.00440    0.06638
 11 O    -0.00036   -0.01366   -0.10017
 12 O     0.00027   -0.02865    0.00734
 13 Ru    0.00016   -0.14631    0.08790
 14 Ru    0.00150    0.00101    0.02282
 15 O    -0.01573   -0.00208   -0.00011
 16 O     0.01619   -0.00189    0.00019
 17 O    -0.00472   -0.05361    0.18554
 18 O    -0.00043   -0.01627   -0.01727
 19 Ru    0.00146    0.00960    0.03228
 20 Ru    0.01670    0.20343   -0.62583
 21 O    -0.17330    0.23987    0.15552
 22 O     0.17526    0.24450    0.15999
 23 O     0.00166   -0.01733   -0.01928
 24 O    -0.00004   -0.00274    1.98286
 25 Ru    0.00003    0.01871   -2.40223
 26 Ru    0.00001    0.00205    1.51816
 27 O    -1.21506   -0.00296   -0.59249
 28 O     1.21507   -0.00296   -0.59249
 29 O    -0.00005    0.00134   -0.25744
 30 O     0.00000    0.00343    0.36207
 31 Ru   -0.00000    0.01403   -0.16702
 32 Ru    0.00016   -0.04717    0.22283
 33 O    -0.84928   -0.00306    0.01833
 34 O     0.84929   -0.00302    0.01856
 35 O    -0.00023   -0.01473   -0.14067
 36 O    -0.00019   -0.01477   -0.03629
 37 Ru    0.00242    0.19332   -0.03180
 38 Ru    0.00157   -0.00230    0.01361
 39 O    -0.00005    0.00630   -0.01345
 40 O     0.00026    0.00598   -0.01374
 41 O    -0.00234   -0.08131   -0.02745
 42 O    -0.00039   -0.00330   -0.01654
 43 Ru   -0.00026    0.02650   -0.06165
 44 Ru    0.00791    0.21359    0.59565
 45 O     0.38441   -0.24002   -1.02530
 46 O    -0.34128   -0.24571   -0.91265
 47 O     0.00065    0.01201   -0.03375
 48 O    -0.00001    0.02138    2.00058
 49 Ru    0.00009   -0.01216   -2.39579
 50 Ru   -0.00001    0.00726    1.49450
 51 O    -1.21490    0.00182   -0.59213
 52 O     1.21491    0.00179   -0.59214
 53 O    -0.00004    0.01218   -0.20668
 54 O     0.00003    0.01234    0.36987
 55 Ru   -0.00017   -0.01349   -0.17880
 56 Ru    0.00016    0.07280    0.19964
 57 O    -0.86834   -0.00498    0.04372
 58 O     0.86852   -0.00491    0.04400
 59 O    -0.00029    0.02472   -0.11935
 60 O     0.00021    0.00370   -0.10526
 61 Ru   -0.00018    0.02003    0.08745
 62 Ru    0.00171    0.00104    0.00407
 63 O    -0.01139   -0.00376    0.00072
 64 O     0.01122   -0.00366    0.00030
 65 O     0.00099   -0.01963    0.06814
 66 O    -0.00098    0.01577   -0.00581
 67 Ru   -0.00047   -0.03895    0.02983
 68 Ru   -0.00189   -0.06405    0.04136
 69 O     0.03838    0.01425   -0.06325
 70 O    -0.03916    0.01207   -0.06108
 71 O    -0.00030   -0.00147   -0.03763
 72 N     0.02342    1.07299    0.61491
 73 N     0.00659   -1.41037    0.78692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.225767    2.546219   23.066589    ( 0.0000,  0.0000,  0.0000)
  73 N      3.241515    3.668937   23.185431    ( 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  15:05:23  -3.81   +inf  -527.882451    3      1      
iter:   2  15:09:01  -4.00  -3.22  -528.122007    2      1      
iter:   3  15:12:38  -4.18  -2.34  -527.873009    3      1      
iter:   4  15:16:15  -4.79  -3.75  -527.873686    2      1      
iter:   5  15:19:50  -5.10  -4.14  -527.874610    3      1      
iter:   6  15:23:29  -5.39  -3.84  -527.873982    3      1      
iter:   7  15:27:08  -5.73  -4.19  -527.873985    2      1      
iter:   8  15:30:48  -6.10  -4.22  -527.873711    2      1      
iter:   9  15:34:28  -6.20  -4.41  -527.872527    2      1      
iter:  10  15:38:07  -6.67  -3.83  -527.873444    2      1      
iter:  11  15:41:48  -7.02  -4.69  -527.873567    2      1      
iter:  12  15:45:28  -6.98  -4.56  -527.873259    2      1      
iter:  13  15:49:01  -6.88  -4.54  -527.873189    2      1      
iter:  14  15:52:29  -7.12  -4.49  -527.873348    2      1      
iter:  15  15:55:55  -7.60  -4.91  -527.873345    2      1      

Converged after 15 iterations.

Dipole moment: (-54.113199, -37.592005, 0.227202) |e|*Ang

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

Kinetic:       +326.143379
Potential:     -491.577773
External:        +0.000000
XC:            -377.658218
Entropy (-ST):   -1.823594
Local:          +16.131064
--------------------------
Free energy:   -528.785142
Extrapolated:  -527.873345

Fermi level: -5.63322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.66935    0.13096
  0   340     -5.63876    0.11419
  0   341     -5.62194    0.10485
  0   342     -5.61768    0.10249

  1   339     -5.74709    0.33663
  1   340     -5.66336    0.25545
  1   341     -5.63938    0.22906
  1   342     -5.60794    0.19427



Forces in eV/Ang:
  0 O    -0.00000   -0.01705    2.00247
  1 Ru    0.00000   -0.00668   -2.37869
  2 Ru   -0.00001   -0.00943    1.49236
  3 O    -1.15956    0.00138   -0.56689
  4 O     1.15959    0.00137   -0.56689
  5 O    -0.00004   -0.01284   -0.17178
  6 O     0.00002   -0.01701    0.36812
  7 Ru   -0.00005    0.00105   -0.13339
  8 Ru    0.00012   -0.03043    0.19325
  9 O    -0.78772    0.00449    0.06622
 10 O     0.78779    0.00449    0.06637
 11 O    -0.00036   -0.01373   -0.09957
 12 O     0.00025   -0.02871    0.00835
 13 Ru   -0.00011   -0.14653    0.08862
 14 Ru    0.00150    0.00090    0.02277
 15 O    -0.01576   -0.00210   -0.00023
 16 O     0.01621   -0.00186    0.00011
 17 O    -0.00330   -0.05283    0.18048
 18 O    -0.00068   -0.01697   -0.01725
 19 Ru    0.00113    0.01082    0.03749
 20 Ru    0.01246    0.20214   -0.61666
 21 O    -0.17320    0.24133    0.15915
 22 O     0.17547    0.24462    0.16244
 23 O    -0.00026   -0.01651   -0.01770
 24 O    -0.00005   -0.00306    1.98183
 25 Ru    0.00004    0.01856   -2.40402
 26 Ru    0.00001    0.00172    1.51779
 27 O    -1.21548   -0.00302   -0.59266
 28 O     1.21549   -0.00303   -0.59266
 29 O    -0.00004    0.00102   -0.25764
 30 O     0.00000    0.00333    0.36204
 31 Ru   -0.00001    0.01390   -0.16650
 32 Ru    0.00015   -0.04722    0.22305
 33 O    -0.84934   -0.00313    0.01824
 34 O     0.84936   -0.00307    0.01848
 35 O    -0.00021   -0.01474   -0.14006
 36 O    -0.00018   -0.01493   -0.03556
 37 Ru    0.00227    0.19327   -0.03307
 38 Ru    0.00152   -0.00225    0.01348
 39 O     0.00004    0.00629   -0.01393
 40 O     0.00022    0.00586   -0.01419
 41 O    -0.00280   -0.08137   -0.03044
 42 O    -0.00065   -0.00277   -0.01649
 43 Ru   -0.00031    0.02643   -0.05616
 44 Ru    0.00776    0.21184    0.61910
 45 O     0.39183   -0.24498   -1.03221
 46 O    -0.35100   -0.24581   -0.93011
 47 O     0.00076    0.01066   -0.03276
 48 O    -0.00000    0.02150    1.99957
 49 Ru    0.00009   -0.01236   -2.39720
 50 Ru   -0.00001    0.00740    1.49406
 51 O    -1.21537    0.00172   -0.59232
 52 O     1.21537    0.00169   -0.59234
 53 O    -0.00006    0.01225   -0.20673
 54 O     0.00003    0.01238    0.37001
 55 Ru   -0.00016   -0.01357   -0.17815
 56 Ru    0.00018    0.07296    0.20000
 57 O    -0.86841   -0.00500    0.04369
 58 O     0.86858   -0.00492    0.04396
 59 O    -0.00028    0.02479   -0.11874
 60 O     0.00018    0.00392   -0.10560
 61 Ru    0.00007    0.02007    0.08812
 62 Ru    0.00167    0.00110    0.00407
 63 O    -0.01149   -0.00372    0.00059
 64 O     0.01133   -0.00359    0.00020
 65 O     0.00102   -0.01950    0.06851
 66 O    -0.00104    0.01598   -0.00563
 67 Ru   -0.00047   -0.04009    0.03364
 68 Ru   -0.00203   -0.06499    0.04598
 69 O     0.03872    0.01441   -0.06194
 70 O    -0.03934    0.01205   -0.05955
 71 O    -0.00053   -0.00089   -0.03690
 72 N     0.03141    1.14198    0.63976
 73 N    -0.04498   -1.48079    0.78444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.213454    2.550786   23.060374    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238596    3.678098   23.166426    ( 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  16:08:46  -2.90   +inf  -527.864535    3      1      
iter:   2  16:12:24  -3.45  -3.03  -528.375359    3      1      
iter:   3  16:16:04  -3.81  -2.19  -527.854485    3      1      
iter:   4  16:19:43  -4.29  -3.24  -527.847013    3      1      
iter:   5  16:23:23  -4.56  -3.73  -527.849938    3      1      
iter:   6  16:27:00  -4.59  -3.46  -527.847260    3      1      
iter:   7  16:30:39  -4.92  -3.81  -527.847576    2      1      
