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

User:   hao@node047.cluster
Date:   Thu Feb 10 14:33:18 2022
Arch:   x86_64
Pid:    23262
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: 91.82 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   N   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      3.224192    1.871848   23.027487    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213394    2.358589   24.029201    ( 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  14:38:22  +0.80   +inf  -644.808974    4      1      
iter:   2  14:42:14  -0.09  -1.02  -611.965395    37     1      
iter:   3  14:46:06  +0.37  -1.06  -1183.752022    33     1      
iter:   4  14:49:58  -0.19  -0.81  -757.656088    32     1      
iter:   5  14:53:50  -0.04  -1.03  -556.290972    38     1      
iter:   6  14:57:42  -0.46  -1.33  -534.256882    35     1      
iter:   7  15:01:24  -0.84  -1.45  -532.652158    3      1      
iter:   8  15:05:06  -1.33  -1.45  -531.514624    4      1      
iter:   9  15:08:49  -1.60  -1.48  -530.874695    37     1      
iter:  10  15:12:29  -1.53  -1.51  -530.175708    37     1      
iter:  11  15:15:50  -1.50  -1.57  -541.822190    4      1      
iter:  12  15:19:01  -1.42  -1.42  -535.306302    4      1      
iter:  13  15:22:13  -1.97  -1.55  -532.272139    3      1      
iter:  14  15:25:47  -2.08  -1.64  -534.623741    3      1      
iter:  15  15:29:40  -2.19  -1.60  -531.840119    4      1      
iter:  16  15:33:33  -2.12  -1.73  -529.291379    35     1      
iter:  17  15:37:26  -2.45  -1.94  -530.026876    3      1      
iter:  18  15:41:19  -2.61  -1.87  -529.656268    4      1      
iter:  19  15:45:11  -2.51  -1.93  -531.285821    3      1      
iter:  20  15:49:04  -2.53  -1.83  -529.534349    4      1      
iter:  21  15:52:58  -2.66  -2.03  -528.971023    4      1      
iter:  22  15:56:41  -2.80  -2.19  -529.042009    4      1      
iter:  23  16:00:25  -3.02  -2.34  -528.923104    3      1      
iter:  24  16:04:01  -3.57  -2.49  -528.886200    3      1      
iter:  25  16:07:43  -3.59  -2.58  -528.814801    3      1      
iter:  26  16:11:30  -3.99  -2.86  -528.813239    2      1      
iter:  27  16:15:15  -4.08  -2.95  -528.808417    3      1      
iter:  28  16:18:48  -4.24  -3.01  -528.812681    3      1      
iter:  29  16:21:59  -4.43  -3.07  -528.805634    2      1      
iter:  30  16:25:11  -4.76  -3.06  -528.804203    3      1      
iter:  31  16:28:43  -4.86  -3.29  -528.800760    3      1      
iter:  32  16:32:34  -4.96  -3.41  -528.801844    2      1      
iter:  33  16:36:27  -5.44  -3.49  -528.800225    3      1      
iter:  34  16:40:20  -5.55  -3.45  -528.801576    3      1      
iter:  35  16:44:10  -5.54  -3.58  -528.800600    3      1      
iter:  36  16:47:53  -5.49  -3.57  -528.804195    3      1      
iter:  37  16:51:45  -5.72  -3.55  -528.802322    3      1      
iter:  38  16:55:36  -5.95  -3.88  -528.803076    2      1      
iter:  39  16:59:21  -5.75  -3.91  -528.801787    3      1      
iter:  40  17:03:04  -5.84  -3.59  -528.803180    3      1      
iter:  41  17:06:47  -6.39  -4.07  -528.802544    2      1      
iter:  42  17:10:29  -6.73  -4.30  -528.803023    2      1      
iter:  43  17:14:11  -6.99  -4.26  -528.802654    2      1      
iter:  44  17:17:53  -7.08  -4.41  -528.802774    2      1      
iter:  45  17:21:35  -7.10  -4.46  -528.802539    2      1      
iter:  46  17:25:11  -7.44  -4.42  -528.802850    2      1      

Converged after 46 iterations.

Dipole moment: (-54.109664, -37.691402, 0.266734) |e|*Ang

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

Kinetic:       +327.312953
Potential:     -493.435477
External:        +0.000000
XC:            -377.914507
Entropy (-ST):   -1.821788
Local:          +16.145075
--------------------------
Free energy:   -529.713744
Extrapolated:  -528.802850

Fermi level: -5.59775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63591    0.13206
  0   340     -5.58706    0.10518
  0   341     -5.58215    0.10246
  0   342     -5.56579    0.09350

  1   339     -5.70987    0.33521
  1   340     -5.62925    0.25694
  1   341     -5.60905    0.23476
  1   342     -5.57230    0.19410



Forces in eV/Ang:
  0 O    -0.00006   -0.01792    2.01406
  1 Ru   -0.00007   -0.00721   -2.36347
  2 Ru    0.00001   -0.00933    1.48536
  3 O    -1.14897    0.00125   -0.56131
  4 O     1.14901    0.00125   -0.56132
  5 O     0.00009   -0.01742   -0.17681
  6 O    -0.00002   -0.01645    0.36346
  7 Ru    0.00001    0.00021   -0.13164
  8 Ru   -0.00034   -0.02322    0.20097
  9 O    -0.78975    0.00259    0.06801
 10 O     0.78981    0.00256    0.06819
 11 O    -0.00029   -0.01268   -0.10154
 12 O     0.00073   -0.00668   -0.02643
 13 Ru    0.00224   -0.03581    0.00347
 14 Ru    0.00137    0.00113    0.01959
 15 O    -0.00034   -0.00187   -0.00523
 16 O     0.00057   -0.00203   -0.00508
 17 O    -0.01619   -0.04787    0.02856
 18 O    -0.00154   -0.00057   -0.01046
 19 Ru    0.00212   -0.01762   -0.01447
 20 Ru    0.05284    0.09674   -0.06337
 21 O    -0.05077    0.05456    0.02740
 22 O     0.05390    0.06571    0.03939
 23 O     0.00175   -0.00871    0.00215
 24 O     0.00003   -0.00263    1.99059
 25 Ru   -0.00006    0.02047   -2.39217
 26 Ru   -0.00000    0.00139    1.51130
 27 O    -1.20511   -0.00295   -0.58755
 28 O     1.20514   -0.00294   -0.58755
 29 O     0.00004    0.00044   -0.25531
 30 O     0.00002    0.00333    0.35814
 31 Ru    0.00002    0.01417   -0.16263
 32 Ru   -0.00011   -0.04832    0.22961
 33 O    -0.85173   -0.00144    0.01904
 34 O     0.85176   -0.00146    0.01916
 35 O    -0.00034   -0.01460   -0.14050
 36 O    -0.00010    0.00689   -0.02177
 37 Ru    0.00177    0.05258    0.01180
 38 Ru    0.00194   -0.00116    0.00398
 39 O    -0.00116    0.00345   -0.00765
 40 O     0.00134    0.00343   -0.00783
 41 O     0.00051   -0.01222    0.00031
 42 O    -0.00100   -0.00264   -0.00766
 43 Ru    0.00411    0.01554   -0.03715
 44 Ru   -0.00371    0.04427   -0.01064
 45 O     0.06193    0.03781   -0.15176
 46 O    -0.05446    0.01980   -0.13038
 47 O    -0.00096    0.00005   -0.00858
 48 O     0.00003    0.02160    2.00868
 49 Ru    0.00009   -0.01360   -2.38718
 50 Ru   -0.00001    0.00773    1.48723
 51 O    -1.20402    0.00174   -0.58623
 52 O     1.20402    0.00173   -0.58625
 53 O     0.00002    0.01756   -0.21482
 54 O     0.00002    0.01237    0.36611
 55 Ru   -0.00037   -0.01373   -0.17782
 56 Ru    0.00002    0.06651    0.20944
 57 O    -0.87132   -0.00452    0.04457
 58 O     0.87172   -0.00447    0.04488
 59 O    -0.00033    0.02437   -0.11626
 60 O    -0.00004   -0.02512   -0.02395
 61 Ru   -0.00079    0.01404    0.03100
 62 Ru    0.00191   -0.00093    0.00149
 63 O     0.00074   -0.00269    0.00090
 64 O    -0.00091   -0.00270    0.00060
 65 O     0.00057   -0.01164    0.00872
 66 O    -0.00111    0.00191   -0.00338
 67 Ru    0.00188    0.00184   -0.00472
 68 Ru   -0.00197    0.01460    0.00605
 69 O     0.00194   -0.00568   -0.00205
 70 O    -0.00296   -0.00549   -0.00165
 71 O    -0.00120   -0.00204   -0.01172
 72 N    -0.08492   -0.09975   -0.09342
 73 N     0.04872   -0.19010    0.07547

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.222821    1.871627   23.026267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214011    2.358662   24.029147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:46:30  -4.23   +inf  -528.989251    3      1      
iter:   2  17:50:22  -2.42  -2.40  -541.345690    3      1      
iter:   3  17:54:15  -2.71  -1.57  -528.910698    4      1      
iter:   4  17:58:08  -3.31  -2.62  -528.832170    3      1      
iter:   5  18:02:01  -4.02  -2.99  -528.816118    3      1      
iter:   6  18:05:46  -4.32  -3.20  -528.805707    3      1      
iter:   7  18:09:29  -4.78  -3.81  -528.804302    2      1      
iter:   8  18:13:02  -5.23  -4.05  -528.804295    2      1      
iter:   9  18:16:45  -5.58  -3.94  -528.803108    2      1      
iter:  10  18:20:24  -6.06  -4.40  -528.803242    2      1      
iter:  11  18:23:36  -6.25  -4.32  -528.802921    2      1      
iter:  12  18:26:47  -6.43  -4.54  -528.802585    2      1      
iter:  13  18:29:58  -6.78  -4.50  -528.802803    2      1      
iter:  14  18:33:46  -7.09  -4.70  -528.802769    2      1      
iter:  15  18:37:38  -7.17  -4.85  -528.802504    2      1      
iter:  16  18:41:29  -7.46  -4.70  -528.802706    2      1      

Converged after 16 iterations.

Dipole moment: (-54.110305, -37.690651, 0.265167) |e|*Ang

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

Kinetic:       +327.088386
Potential:     -493.259127
External:        +0.000000
XC:            -377.872791
Entropy (-ST):   -1.822362
Local:          +16.152008
--------------------------
Free energy:   -529.713887
Extrapolated:  -528.802706

Fermi level: -5.59910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63733    0.13209
  0   340     -5.58843    0.10519
  0   341     -5.58351    0.10247
  0   342     -5.56742    0.09366

  1   339     -5.71140    0.33536
  1   340     -5.63015    0.25644
  1   341     -5.61050    0.23487
  1   342     -5.57361    0.19405



Forces in eV/Ang:
  0 O    -0.00006   -0.01786    2.00320
  1 Ru   -0.00005   -0.00743   -2.37350
  2 Ru    0.00001   -0.00924    1.49294
  3 O    -1.16095    0.00121   -0.56711
  4 O     1.16099    0.00121   -0.56712
  5 O     0.00008   -0.01734   -0.17838
  6 O    -0.00001   -0.01643    0.36820
  7 Ru    0.00000    0.00005   -0.13288
  8 Ru   -0.00030   -0.02315    0.19775
  9 O    -0.78825    0.00256    0.06660
 10 O     0.78830    0.00252    0.06679
 11 O    -0.00030   -0.01267   -0.10206
 12 O     0.00071   -0.00669   -0.02680
 13 Ru    0.00201   -0.03581    0.00170
 14 Ru    0.00139    0.00125    0.02001
 15 O    -0.00095   -0.00195   -0.00481
 16 O     0.00121   -0.00209   -0.00465
 17 O    -0.01460   -0.04776    0.02102
 18 O    -0.00153   -0.00040   -0.00727
 19 Ru    0.00192   -0.01672   -0.00255
 20 Ru    0.04748    0.09651   -0.05072
 21 O    -0.05435    0.05358    0.03485
 22 O     0.05757    0.06405    0.04553
 23 O     0.00124   -0.00764    0.00935
 24 O     0.00003   -0.00240    1.97962
 25 Ru   -0.00005    0.02074   -2.40228
 26 Ru   -0.00000    0.00160    1.51883
 27 O    -1.21707   -0.00298   -0.59338
 28 O     1.21711   -0.00297   -0.59338
 29 O     0.00003    0.00055   -0.25673
 30 O     0.00002    0.00335    0.36280
 31 Ru    0.00001    0.01436   -0.16392
 32 Ru   -0.00008   -0.04856    0.22623
 33 O    -0.85020   -0.00150    0.01767
 34 O     0.85024   -0.00152    0.01781
 35 O    -0.00033   -0.01482   -0.14097
 36 O    -0.00008    0.00625   -0.02090
 37 Ru    0.00160    0.05248    0.00997
 38 Ru    0.00191   -0.00115    0.00450
 39 O    -0.00194    0.00343   -0.00714
 40 O     0.00215    0.00339   -0.00733
 41 O     0.00053   -0.01137   -0.00559
 42 O    -0.00100   -0.00253   -0.00524
 43 Ru    0.00371    0.01468   -0.02340
 44 Ru   -0.00367    0.04245   -0.00839
 45 O     0.05715    0.03917   -0.14273
 46 O    -0.05012    0.02265   -0.12357
 47 O    -0.00089   -0.00210   -0.00193
 48 O     0.00003    0.02132    1.99775
 49 Ru    0.00008   -0.01365   -2.39772
 50 Ru   -0.00001    0.00742    1.49477
 51 O    -1.21593    0.00181   -0.59203
 52 O     1.21594    0.00181   -0.59205
 53 O     0.00001    0.01738   -0.21629
 54 O     0.00002    0.01236    0.37078
 55 Ru   -0.00034   -0.01375   -0.17933
 56 Ru    0.00004    0.06668    0.20611
 57 O    -0.86970   -0.00442    0.04310
 58 O     0.87007   -0.00438    0.04340
 59 O    -0.00032    0.02458   -0.11670
 60 O    -0.00001   -0.02455   -0.02317
 61 Ru   -0.00072    0.01406    0.03002
 62 Ru    0.00187   -0.00097    0.00200
 63 O     0.00051   -0.00264    0.00186
 64 O    -0.00069   -0.00265    0.00157
 65 O     0.00061   -0.01247    0.00320
 66 O    -0.00112    0.00181   -0.00065
 67 Ru    0.00173    0.00174    0.00223
 68 Ru   -0.00203    0.01565    0.00635
 69 O    -0.00322   -0.00585    0.00086
 70 O     0.00233   -0.00567    0.00124
 71 O    -0.00115   -0.00102   -0.00649
 72 N    -0.07092   -0.04504    0.04115
 73 N     0.04949   -0.25963   -0.03643

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.221303    1.872057   23.026502    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214794    2.357800   24.027632    ( 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  19:22:57  -4.56   +inf  -528.806166    3      1      
iter:   2  19:26:09  -4.81  -3.61  -528.823272    3      1      
iter:   3  19:29:21  -4.93  -2.82  -528.805189    3      1      
iter:   4  19:32:32  -5.39  -3.65  -528.803024    3      1      
iter:   5  19:35:44  -5.74  -3.95  -528.802268    3      1      
iter:   6  19:38:51  -5.56  -3.85  -528.802323    3      1      
iter:   7  19:42:03  -5.87  -4.12  -528.802059    2      1      
iter:   8  19:45:15  -6.14  -3.94  -528.802951    2      1      
iter:   9  19:48:31  -6.60  -4.53  -528.802591    2      1      
iter:  10  19:52:25  -6.91  -4.49  -528.802668    2      1      
iter:  11  19:56:18  -7.09  -4.57  -528.802777    2      1      
iter:  12  20:00:11  -6.91  -4.66  -528.803212    2      1      
iter:  13  20:04:05  -7.28  -4.29  -528.802813    2      1      
iter:  14  20:07:48  -7.29  -4.89  -528.802823    2      1      
iter:  15  20:11:41  -7.50  -4.94  -528.802736    2      1      

Converged after 15 iterations.

Dipole moment: (-54.110348, -37.692486, 0.268034) |e|*Ang

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

Kinetic:       +327.466893
Potential:     -493.565388
External:        +0.000000
XC:            -377.947674
Entropy (-ST):   -1.822505
Local:          +16.154686
--------------------------
Free energy:   -529.713988
Extrapolated:  -528.802736

Fermi level: -5.59671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63489    0.13207
  0   340     -5.58589    0.10510
  0   341     -5.58098    0.10239
  0   342     -5.56516    0.09373

  1   339     -5.70906    0.33539
  1   340     -5.62766    0.25634
  1   341     -5.60811    0.23487
  1   342     -5.57106    0.19388



Forces in eV/Ang:
  0 O    -0.00005   -0.01782    2.00325
  1 Ru   -0.00004   -0.00732   -2.37366
  2 Ru    0.00001   -0.00921    1.49220
  3 O    -1.15984    0.00125   -0.56754
  4 O     1.15987    0.00125   -0.56755
  5 O     0.00007   -0.01732   -0.17744
  6 O    -0.00001   -0.01641    0.36794
  7 Ru   -0.00000    0.00006   -0.13257
  8 Ru   -0.00025   -0.02312    0.19778
  9 O    -0.78800    0.00256    0.06631
 10 O     0.78806    0.00251    0.06651
 11 O    -0.00031   -0.01267   -0.10151
 12 O     0.00069   -0.00670   -0.02686
 13 Ru    0.00184   -0.03531    0.00233
 14 Ru    0.00138    0.00124    0.01953
 15 O    -0.00079   -0.00204   -0.00545
 16 O     0.00110   -0.00216   -0.00527
 17 O    -0.01305   -0.04863    0.02399
 18 O    -0.00154   -0.00039   -0.00686
 19 Ru    0.00193   -0.01751   -0.00768
 20 Ru    0.04145    0.09431   -0.06461
 21 O    -0.05425    0.05461    0.03633
 22 O     0.05740    0.06446    0.04608
 23 O     0.00133   -0.00798    0.00965
 24 O     0.00002   -0.00253    1.97968
 25 Ru   -0.00003    0.02066   -2.40248
 26 Ru   -0.00000    0.00146    1.51810
 27 O    -1.21595   -0.00299   -0.59380
 28 O     1.21598   -0.00298   -0.59381
 29 O     0.00002    0.00045   -0.25575
 30 O     0.00002    0.00332    0.36260
 31 Ru    0.00001    0.01436   -0.16355
 32 Ru   -0.00005   -0.04852    0.22621
 33 O    -0.84997   -0.00148    0.01736
 34 O     0.85001   -0.00149    0.01750
 35 O    -0.00031   -0.01478   -0.14046
 36 O    -0.00009    0.00617   -0.02075
 37 Ru    0.00148    0.05251    0.01040
 38 Ru    0.00187   -0.00097    0.00428
 39 O    -0.00180    0.00353   -0.00786
 40 O     0.00206    0.00347   -0.00803
 41 O     0.00055   -0.01131   -0.00620
 42 O    -0.00102   -0.00223   -0.00490
 43 Ru    0.00356    0.01554   -0.03048
 44 Ru   -0.00363    0.04544   -0.01092
 45 O     0.05739    0.03772   -0.14173
 46 O    -0.05090    0.02246   -0.12433
 47 O    -0.00079   -0.00170   -0.00063
 48 O     0.00002    0.02141    1.99781
 49 Ru    0.00008   -0.01369   -2.39772
 50 Ru   -0.00001    0.00754    1.49402
 51 O    -1.21481    0.00177   -0.59246
 52 O     1.21481    0.00177   -0.59248
 53 O    -0.00001    0.01744   -0.21530
 54 O     0.00002    0.01237    0.37062
 55 Ru   -0.00031   -0.01377   -0.17890
 56 Ru    0.00007    0.06662    0.20614
 57 O    -0.86948   -0.00445    0.04280
 58 O     0.86980   -0.00440    0.04309
 59 O    -0.00031    0.02455   -0.11618
 60 O    -0.00001   -0.02453   -0.02291
 61 Ru   -0.00066    0.01401    0.03023
 62 Ru    0.00183   -0.00117    0.00182
 63 O     0.00057   -0.00264    0.00127
 64 O    -0.00076   -0.00265    0.00097
 65 O     0.00065   -0.01256    0.00261
 66 O    -0.00115    0.00148   -0.00033
 67 Ru    0.00160    0.00177   -0.00069
 68 Ru   -0.00210    0.01442    0.00704
 69 O    -0.00262   -0.00583    0.00217
 70 O     0.00179   -0.00567    0.00254
 71 O    -0.00108   -0.00129   -0.00502
 72 N    -0.05152   -0.14859   -0.17328
 73 N     0.03653   -0.13968    0.23071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.220832    1.871689   23.025296    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215036    2.358430   24.028722    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:28  -4.66   +inf  -528.804254    3      1      
iter:   2  21:07:20  -4.44  -3.34  -528.890618    3      1      
iter:   3  21:11:12  -4.53  -2.68  -528.809210    3      1      
iter:   4  21:14:54  -4.94  -3.03  -528.803824    3      1      
iter:   5  21:18:34  -5.62  -4.04  -528.804483    3      1      
iter:   6  21:22:11  -5.57  -3.81  -528.803749    3      1      
iter:   7  21:25:53  -5.67  -3.97  -528.803647    2      1      
iter:   8  21:29:36  -6.07  -4.04  -528.803364    2      1      
iter:   9  21:33:02  -6.23  -4.15  -528.801978    2      1      
iter:  10  21:36:13  -6.51  -3.82  -528.802756    2      1      
iter:  11  21:39:25  -7.14  -4.56  -528.803078    2      1      
iter:  12  21:42:36  -7.06  -4.45  -528.802662    2      1      
iter:  13  21:45:45  -6.77  -4.59  -528.802655    2      1      
iter:  14  21:48:58  -7.02  -4.59  -528.802739    2      1      
iter:  15  21:52:10  -7.30  -4.81  -528.802782    2      1      
iter:  16  21:55:23  -7.59  -5.00  -528.802947    2      1      

Converged after 16 iterations.

Dipole moment: (-54.110503, -37.690212, 0.264158) |e|*Ang

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

Kinetic:       +327.075506
Potential:     -493.253443
External:        +0.000000
XC:            -377.867107
Entropy (-ST):   -1.822230
Local:          +16.153212
--------------------------
Free energy:   -529.714062
Extrapolated:  -528.802947

Fermi level: -5.59950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63790    0.13219
  0   340     -5.58869    0.10511
  0   341     -5.58378    0.10239
  0   342     -5.56763    0.09355

  1   339     -5.71159    0.33518
  1   340     -5.63088    0.25680
  1   341     -5.61089    0.23486
  1   342     -5.57400    0.19405



Forces in eV/Ang:
  0 O    -0.00005   -0.01794    2.00549
  1 Ru   -0.00004   -0.00754   -2.36919
  2 Ru    0.00000   -0.00938    1.49297
  3 O    -1.15945    0.00120   -0.56665
  4 O     1.15948    0.00120   -0.56666
  5 O     0.00006   -0.01740   -0.17712
  6 O    -0.00001   -0.01645    0.36899
  7 Ru   -0.00000   -0.00009   -0.13107
  8 Ru   -0.00024   -0.02320    0.19967
  9 O    -0.78801    0.00254    0.06703
 10 O     0.78806    0.00250    0.06723
 11 O    -0.00031   -0.01266   -0.10114
 12 O     0.00068   -0.00668   -0.02676
 13 Ru    0.00180   -0.03517    0.00196
 14 Ru    0.00140    0.00126    0.01974
 15 O    -0.00091   -0.00204   -0.00516
 16 O     0.00124   -0.00215   -0.00499
 17 O    -0.01252   -0.04805    0.02081
 18 O    -0.00152   -0.00032   -0.00772
 19 Ru    0.00207   -0.01722   -0.00500
 20 Ru    0.03922    0.09716   -0.05271
 21 O    -0.05363    0.05284    0.03357
 22 O     0.05674    0.06276    0.04331
 23 O     0.00158   -0.00799    0.00878
 24 O     0.00002   -0.00235    1.98189
 25 Ru   -0.00003    0.02071   -2.39778
 26 Ru   -0.00000    0.00170    1.51890
 27 O    -1.21557   -0.00299   -0.59294
 28 O     1.21560   -0.00298   -0.59295
 29 O     0.00002    0.00055   -0.25536
 30 O     0.00002    0.00334    0.36365
 31 Ru    0.00001    0.01443   -0.16200
 32 Ru   -0.00004   -0.04837    0.22822
 33 O    -0.84997   -0.00147    0.01808
 34 O     0.85001   -0.00148    0.01823
 35 O    -0.00031   -0.01475   -0.14008
 36 O    -0.00009    0.00636   -0.02060
 37 Ru    0.00146    0.05191    0.01031
 38 Ru    0.00186   -0.00103    0.00435
 39 O    -0.00189    0.00355   -0.00749
 40 O     0.00217    0.00348   -0.00767
 41 O     0.00055   -0.01138   -0.00509
 42 O    -0.00102   -0.00221   -0.00558
 43 Ru    0.00364    0.01512   -0.02608
 44 Ru   -0.00362    0.04239   -0.01026
 45 O     0.05840    0.03995   -0.14448
 46 O    -0.05200    0.02475   -0.12726
 47 O    -0.00077   -0.00120   -0.00212
 48 O     0.00002    0.02135    1.99996
 49 Ru    0.00008   -0.01352   -2.39333
 50 Ru   -0.00001    0.00746    1.49486
 51 O    -1.21442    0.00183   -0.59157
 52 O     1.21442    0.00182   -0.59159
 53 O    -0.00001    0.01743   -0.21493
 54 O     0.00001    0.01237    0.37156
 55 Ru   -0.00030   -0.01368   -0.17741
 56 Ru    0.00008    0.06654    0.20807
 57 O    -0.86950   -0.00444    0.04350
 58 O     0.86981   -0.00439    0.04379
 59 O    -0.00030    0.02451   -0.11582
 60 O    -0.00001   -0.02472   -0.02284
 61 Ru   -0.00064    0.01411    0.03014
 62 Ru    0.00182   -0.00114    0.00188
 63 O     0.00045   -0.00263    0.00161
 64 O    -0.00063   -0.00264    0.00132
 65 O     0.00065   -0.01253    0.00355
 66 O    -0.00116    0.00143   -0.00105
 67 Ru    0.00158    0.00178    0.00127
 68 Ru   -0.00212    0.01562    0.00445
 69 O    -0.00282   -0.00575    0.00044
 70 O     0.00202   -0.00559    0.00081
 71 O    -0.00105   -0.00168   -0.00646
 72 N    -0.04434   -0.02713    0.09627
 73 N     0.04154   -0.28236   -0.07137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.219463    1.872692   23.026880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215902    2.356754   24.025908    ( 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  22:16:53  -3.89   +inf  -528.841397    3      1      
iter:   2  22:20:45  -3.47  -2.77  -529.294674    4      1      
iter:   3  22:24:37  -3.63  -2.28  -528.972674    3      1      
iter:   4  22:28:29  -4.05  -2.44  -528.806492    3      1      
iter:   5  22:32:22  -4.60  -3.68  -528.803962    3      1      
iter:   6  22:36:14  -5.05  -3.84  -528.801783    3      1      
iter:   7  22:39:58  -4.92  -3.42  -528.801201    3      1      
iter:   8  22:43:41  -5.31  -3.73  -528.800890    2      1      
iter:   9  22:47:23  -5.59  -3.64  -528.801344    2      1      
iter:  10  22:51:06  -5.78  -3.90  -528.802119    2      1      
iter:  11  22:54:48  -6.60  -4.36  -528.801809    2      1      
iter:  12  22:58:07  -6.31  -4.29  -528.801920    2      1      
iter:  13  23:01:19  -6.19  -4.42  -528.802357    2      1      
iter:  14  23:04:31  -6.64  -4.39  -528.801725    2      1      
iter:  15  23:07:43  -6.82  -4.36  -528.802070    2      1      
iter:  16  23:10:55  -7.09  -4.60  -528.801893    2      1      
iter:  17  23:14:08  -7.06  -4.52  -528.802082    2      1      
iter:  18  23:17:20  -7.41  -4.88  -528.801953    2      1      

Converged after 18 iterations.

Dipole moment: (-54.110542, -37.694756, 0.270330) |e|*Ang

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

Kinetic:       +327.826632
Potential:     -493.844440
External:        +0.000000
XC:            -378.027922
Entropy (-ST):   -1.822541
Local:          +16.155047
--------------------------
Free energy:   -529.713224
Extrapolated:  -528.801953

Fermi level: -5.59488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63296    0.13202
  0   340     -5.58400    0.10507
  0   341     -5.57912    0.10237
  0   342     -5.56341    0.09377

  1   339     -5.70722    0.33539
  1   340     -5.62579    0.25630
  1   341     -5.60624    0.23483
  1   342     -5.56917    0.19382



Forces in eV/Ang:
  0 O    -0.00005   -0.01786    2.00273
  1 Ru   -0.00002   -0.00734   -2.37387
  2 Ru    0.00000   -0.00928    1.49174
  3 O    -1.15995    0.00125   -0.56763
  4 O     1.15997    0.00125   -0.56764
  5 O     0.00005   -0.01734   -0.17689
  6 O    -0.00000   -0.01644    0.36850
  7 Ru   -0.00001    0.00004   -0.13227
  8 Ru   -0.00019   -0.02313    0.19791
  9 O    -0.78799    0.00254    0.06632
 10 O     0.78805    0.00249    0.06652
 11 O    -0.00031   -0.01267   -0.10151
 12 O     0.00067   -0.00670   -0.02715
 13 Ru    0.00163   -0.03480    0.00121
 14 Ru    0.00140    0.00120    0.01857
 15 O    -0.00088   -0.00212   -0.00610
 16 O     0.00125   -0.00220   -0.00592
 17 O    -0.01097   -0.05029    0.02151
 18 O    -0.00150   -0.00045   -0.00664
 19 Ru    0.00209   -0.01778   -0.00572
 20 Ru    0.03343    0.09642   -0.06917
 21 O    -0.05502    0.05633    0.04204
 22 O     0.05806    0.06562    0.05080
 23 O     0.00160   -0.00754    0.01500
 24 O     0.00002   -0.00250    1.97916
 25 Ru   -0.00002    0.02061   -2.40260
 26 Ru   -0.00000    0.00150    1.51761
 27 O    -1.21607   -0.00302   -0.59390
 28 O     1.21609   -0.00302   -0.59390
 29 O     0.00001    0.00048   -0.25518
 30 O     0.00002    0.00333    0.36318
 31 Ru    0.00000    0.01435   -0.16322
 32 Ru   -0.00001   -0.04854    0.22633
 33 O    -0.84996   -0.00147    0.01737
 34 O     0.85001   -0.00147    0.01752
 35 O    -0.00030   -0.01476   -0.14047
 36 O    -0.00009    0.00607   -0.02069
 37 Ru    0.00133    0.05254    0.00931
 38 Ru    0.00183   -0.00087    0.00348
 39 O    -0.00194    0.00362   -0.00857
 40 O     0.00226    0.00352   -0.00873
 41 O     0.00057   -0.01131   -0.00784
 42 O    -0.00104   -0.00190   -0.00480
 43 Ru    0.00351    0.01576   -0.02796
 44 Ru   -0.00360    0.04663   -0.00552
 45 O     0.05535    0.03531   -0.13453
 46 O    -0.04948    0.02142   -0.11906
 47 O    -0.00066   -0.00276    0.00313
 48 O     0.00002    0.02142    1.99728
 49 Ru    0.00007   -0.01362   -2.39788
 50 Ru   -0.00001    0.00755    1.49355
 51 O    -1.21492    0.00181   -0.59254
 52 O     1.21492    0.00180   -0.59256
 53 O    -0.00002    0.01744   -0.21476
 54 O     0.00001    0.01238    0.37117
 55 Ru   -0.00027   -0.01374   -0.17859
 56 Ru    0.00011    0.06665    0.20627
 57 O    -0.86949   -0.00444    0.04285
 58 O     0.86977   -0.00439    0.04313
 59 O    -0.00029    0.02454   -0.11618
 60 O    -0.00001   -0.02472   -0.02293
 61 Ru   -0.00058    0.01393    0.02931
 62 Ru    0.00178   -0.00126    0.00106
 63 O     0.00042   -0.00264    0.00069
 64 O    -0.00061   -0.00265    0.00039
 65 O     0.00068   -0.01242    0.00117
 66 O    -0.00118    0.00121   -0.00021
 67 Ru    0.00147    0.00176    0.00063
 68 Ru   -0.00220    0.01358    0.01223
 69 O    -0.00270   -0.00593    0.00419
 70 O     0.00197   -0.00577    0.00456
 71 O    -0.00097   -0.00076   -0.00182
 72 N    -0.03293   -0.31024   -0.48485
 73 N     0.02179    0.01710    0.58344

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.217737    1.871798   23.024025    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216995    2.357771   24.027746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:33  -3.98   +inf  -528.813777    3      1      
iter:   2  23:57:16  -3.77  -3.02  -529.306071    3      1      
iter:   3  00:00:56  -3.90  -2.27  -528.820907    3      1      
iter:   4  00:04:39  -4.39  -2.89  -528.806532    3      1      
iter:   5  00:08:18  -5.05  -3.69  -528.808493    3      1      
iter:   6  00:11:57  -4.95  -3.45  -528.805222    3      1      
iter:   7  00:15:33  -4.97  -3.64  -528.804924    3      1      
iter:   8  00:18:44  -5.45  -3.71  -528.804445    2      1      
iter:   9  00:21:55  -5.66  -3.79  -528.802083    2      1      
iter:  10  00:25:06  -6.02  -3.66  -528.802893    3      1      
iter:  11  00:28:43  -6.60  -4.29  -528.803638    2      1      
iter:  12  00:32:30  -6.37  -4.10  -528.802755    2      1      
iter:  13  00:36:16  -6.18  -4.32  -528.802789    2      1      
iter:  14  00:40:03  -6.40  -4.30  -528.802908    2      1      
iter:  15  00:43:49  -6.75  -4.51  -528.803040    2      1      
iter:  16  00:47:33  -6.88  -4.76  -528.803302    2      1      
iter:  17  00:51:04  -7.33  -4.39  -528.802778    2      1      
iter:  18  00:54:50  -7.43  -4.42  -528.803157    2      1      

Converged after 18 iterations.

Dipole moment: (-54.110946, -37.689574, 0.263400) |e|*Ang

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

Kinetic:       +327.139026
Potential:     -493.307695
External:        +0.000000
XC:            -377.876263
Entropy (-ST):   -1.822275
Local:          +16.152912
--------------------------
Free energy:   -529.714295
Extrapolated:  -528.803157

Fermi level: -5.60061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63895    0.13215
  0   340     -5.58998    0.10521
  0   341     -5.58503    0.10248
  0   342     -5.56868    0.09353

  1   339     -5.71285    0.33531
  1   340     -5.63180    0.25660
  1   341     -5.61205    0.23492
  1   342     -5.57519    0.19413



Forces in eV/Ang:
  0 O    -0.00005   -0.01785    2.00451
  1 Ru   -0.00000   -0.00729   -2.37211
  2 Ru   -0.00000   -0.00925    1.49171
  3 O    -1.15960    0.00125   -0.56725
  4 O     1.15962    0.00125   -0.56727
  5 O     0.00003   -0.01732   -0.17764
  6 O     0.00000   -0.01643    0.36809
  7 Ru   -0.00001    0.00010   -0.13163
  8 Ru   -0.00014   -0.02313    0.19880
  9 O    -0.78782    0.00256    0.06664
 10 O     0.78789    0.00250    0.06685
 11 O    -0.00032   -0.01264   -0.10126
 12 O     0.00065   -0.00665   -0.02630
 13 Ru    0.00140   -0.03471    0.00253
 14 Ru    0.00140    0.00132    0.02038
 15 O    -0.00074   -0.00200   -0.00451
 16 O     0.00117   -0.00205   -0.00431
 17 O    -0.00900   -0.04880    0.01932
 18 O    -0.00148   -0.00020   -0.00745
 19 Ru    0.00204   -0.01716   -0.00295
 20 Ru    0.02607    0.09902   -0.05739
 21 O    -0.05332    0.05270    0.03332
 22 O     0.05631    0.06131    0.04087
 23 O     0.00151   -0.00806    0.00836
 24 O     0.00001   -0.00254    1.98097
 25 Ru   -0.00000    0.02059   -2.40087
 26 Ru   -0.00000    0.00144    1.51758
 27 O    -1.21572   -0.00301   -0.59352
 28 O     1.21574   -0.00300   -0.59352
 29 O    -0.00001    0.00041   -0.25592
 30 O     0.00002    0.00332    0.36280
 31 Ru   -0.00001    0.01433   -0.16259
 32 Ru    0.00003   -0.04850    0.22733
 33 O    -0.84980   -0.00148    0.01768
 34 O     0.84984   -0.00147    0.01785
 35 O    -0.00029   -0.01475   -0.14021
 36 O    -0.00009    0.00637   -0.02026
 37 Ru    0.00117    0.05178    0.01105
 38 Ru    0.00178   -0.00116    0.00497
 39 O    -0.00176    0.00353   -0.00683
 40 O     0.00212    0.00340   -0.00698
 41 O     0.00059   -0.01150   -0.00391
 42 O    -0.00104   -0.00243   -0.00531
 43 Ru    0.00323    0.01509   -0.02359
 44 Ru   -0.00352    0.04151   -0.00950
 45 O     0.05894    0.03976   -0.14479
 46 O    -0.05360    0.02732   -0.13155
 47 O    -0.00055   -0.00093   -0.00260
 48 O     0.00002    0.02145    1.99910
 49 Ru    0.00006   -0.01364   -2.39606
 50 Ru   -0.00001    0.00760    1.49349
 51 O    -1.21456    0.00179   -0.59219
 52 O     1.21456    0.00179   -0.59221
 53 O    -0.00004    0.01750   -0.21550
 54 O     0.00001    0.01238    0.37077
 55 Ru   -0.00023   -0.01377   -0.17796
 56 Ru    0.00015    0.06661    0.20721
 57 O    -0.86935   -0.00445    0.04315
 58 O     0.86959   -0.00440    0.04343
 59 O    -0.00028    0.02450   -0.11595
 60 O     0.00001   -0.02495   -0.02252
 61 Ru   -0.00050    0.01404    0.03076
 62 Ru    0.00174   -0.00106    0.00246
 63 O     0.00063   -0.00267    0.00214
 64 O    -0.00083   -0.00268    0.00185
 65 O     0.00072   -0.01248    0.00444
 66 O    -0.00120    0.00151   -0.00082
 67 Ru    0.00132    0.00168    0.00334
 68 Ru   -0.00226    0.01605    0.00455
 69 O    -0.00272   -0.00570   -0.00005
 70 O     0.00206   -0.00555    0.00033
 71 O    -0.00088   -0.00190   -0.00686
 72 N    -0.00296   -0.03265    0.11309
 73 N     0.02696   -0.28474   -0.04673

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.217858    1.871844   23.024076    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217028    2.357819   24.027891    ( 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  01:23:29  -4.95   +inf  -528.836583    3      1      
iter:   2  01:27:05  -3.09  -2.73  -531.798319    3      1      
iter:   3  01:30:23  -3.24  -1.88  -528.806917    3      1      
iter:   4  01:33:33  -4.09  -3.49  -528.805606    3      1      
iter:   5  01:36:43  -4.67  -3.69  -528.805333    3      1      
iter:   6  01:39:54  -5.11  -3.81  -528.803891    2      1      
iter:   7  01:43:34  -5.54  -4.36  -528.803491    2      1      
iter:   8  01:47:13  -6.02  -4.60  -528.803485    2      1      
iter:   9  01:50:54  -6.40  -4.58  -528.803220    2      1      
iter:  10  01:54:34  -6.90  -4.85  -528.803302    2      1      
iter:  11  01:58:13  -7.15  -4.77  -528.803132    2      1      
iter:  12  02:01:54  -7.40  -5.12  -528.803119    2      1      

Converged after 12 iterations.

Dipole moment: (-54.110935, -37.689417, 0.263296) |e|*Ang

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

Kinetic:       +327.106388
Potential:     -493.279272
External:        +0.000000
XC:            -377.873091
Entropy (-ST):   -1.822320
Local:          +16.154017
--------------------------
Free energy:   -529.714279
Extrapolated:  -528.803119

Fermi level: -5.60057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63894    0.13217
  0   340     -5.58980    0.10513
  0   341     -5.58488    0.10241
  0   342     -5.56873    0.09357

  1   339     -5.71277    0.33527
  1   340     -5.63173    0.25656
  1   341     -5.61197    0.23488
  1   342     -5.57502    0.19399



Forces in eV/Ang:
  0 O    -0.00005   -0.01794    2.00470
  1 Ru   -0.00000   -0.00758   -2.37198
  2 Ru   -0.00000   -0.00935    1.49249
  3 O    -1.16045    0.00114   -0.56681
  4 O     1.16047    0.00114   -0.56683
  5 O     0.00004   -0.01741   -0.17777
  6 O     0.00000   -0.01645    0.36812
  7 Ru   -0.00001   -0.00013   -0.13267
  8 Ru   -0.00015   -0.02318    0.19829
  9 O    -0.78829    0.00250    0.06617
 10 O     0.78836    0.00245    0.06638
 11 O    -0.00032   -0.01266   -0.10187
 12 O     0.00064   -0.00670   -0.02695
 13 Ru    0.00143   -0.03469    0.00127
 14 Ru    0.00141    0.00123    0.01942
 15 O    -0.00069   -0.00206   -0.00551
 16 O     0.00113   -0.00212   -0.00532
 17 O    -0.00912   -0.04890    0.01732
 18 O    -0.00151   -0.00041   -0.00783
 19 Ru    0.00215   -0.01693   -0.00349
 20 Ru    0.02627    0.09801   -0.05127
 21 O    -0.05336    0.05316    0.03603
 22 O     0.05638    0.06197    0.04395
 23 O     0.00173   -0.00785    0.00809
 24 O     0.00001   -0.00228    1.98113
 25 Ru   -0.00000    0.02075   -2.40061
 26 Ru   -0.00000    0.00172    1.51840
 27 O    -1.21656   -0.00297   -0.59309
 28 O     1.21658   -0.00296   -0.59309
 29 O    -0.00001    0.00063   -0.25609
 30 O     0.00002    0.00336    0.36275
 31 Ru   -0.00001    0.01446   -0.16367
 32 Ru    0.00003   -0.04836    0.22680
 33 O    -0.85026   -0.00147    0.01728
 34 O     0.85030   -0.00147    0.01745
 35 O    -0.00029   -0.01474   -0.14078
 36 O    -0.00009    0.00636   -0.02080
 37 Ru    0.00119    0.05172    0.00956
 38 Ru    0.00179   -0.00096    0.00397
 39 O    -0.00174    0.00355   -0.00783
 40 O     0.00212    0.00344   -0.00800
 41 O     0.00058   -0.01122   -0.00577
 42 O    -0.00105   -0.00214   -0.00576
 43 Ru    0.00337    0.01492   -0.02491
 44 Ru   -0.00354    0.04248   -0.00887
 45 O     0.05860    0.03936   -0.14217
 46 O    -0.05313    0.02657   -0.12839
 47 O    -0.00060   -0.00174   -0.00187
 48 O     0.00002    0.02128    1.99924
 49 Ru    0.00006   -0.01352   -2.39620
 50 Ru   -0.00001    0.00740    1.49435
 51 O    -1.21538    0.00186   -0.59171
 52 O     1.21538    0.00186   -0.59173
 53 O    -0.00003    0.01737   -0.21566
 54 O     0.00001    0.01237    0.37067
 55 Ru   -0.00023   -0.01368   -0.17906
 56 Ru    0.00014    0.06651    0.20666
 57 O    -0.86981   -0.00440    0.04269
 58 O     0.87005   -0.00435    0.04297
 59 O    -0.00028    0.02453   -0.11650
 60 O     0.00000   -0.02487   -0.02310
 61 Ru   -0.00051    0.01410    0.02927
 62 Ru    0.00174   -0.00117    0.00151
 63 O     0.00057   -0.00263    0.00137
 64 O    -0.00077   -0.00264    0.00107
 65 O     0.00071   -0.01263    0.00293
 66 O    -0.00121    0.00143   -0.00116
 67 Ru    0.00134    0.00172    0.00230
 68 Ru   -0.00227    0.01573    0.00655
 69 O    -0.00275   -0.00582    0.00151
 70 O     0.00211   -0.00565    0.00188
 71 O    -0.00091   -0.00133   -0.00615
 72 N    -0.00554   -0.02723    0.11448
 73 N     0.02658   -0.27751   -0.04143

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.217779    1.872413   23.025183    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217232    2.357120   24.026839    ( 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  02:41:22  -4.63   +inf  -528.807662    3      1      
iter:   2  02:44:33  -4.43  -3.25  -528.844756    3      1      
iter:   3  02:47:43  -4.44  -2.84  -528.816898    3      1      
iter:   4  02:50:54  -4.94  -2.88  -528.803853    3      1      
iter:   5  02:54:26  -5.60  -4.20  -528.802760    3      1      
iter:   6  02:58:06  -5.56  -3.95  -528.802157    3      1      
iter:   7  03:01:47  -5.61  -3.80  -528.802248    3      1      
iter:   8  03:05:28  -5.99  -3.91  -528.802611    2      1      
iter:   9  03:09:08  -6.52  -4.15  -528.803056    2      1      
iter:  10  03:12:47  -6.89  -4.50  -528.802909    2      1      
iter:  11  03:16:27  -7.18  -4.60  -528.802973    2      1      
iter:  12  03:20:07  -6.90  -4.76  -528.803106    2      1      
iter:  13  03:23:47  -7.10  -4.84  -528.802879    2      1      
iter:  14  03:27:23  -7.12  -4.66  -528.803169    2      1      
iter:  15  03:30:50  -7.52  -4.74  -528.802890    2      1      

Converged after 15 iterations.

Dipole moment: (-54.110865, -37.691639, 0.266582) |e|*Ang

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

Kinetic:       +327.474627
Potential:     -493.570534
External:        +0.000000
XC:            -377.951474
Entropy (-ST):   -1.822715
Local:          +16.155848
--------------------------
Free energy:   -529.714248
Extrapolated:  -528.802890

Fermi level: -5.59840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63661    0.13208
  0   340     -5.58745    0.10503
  0   341     -5.58261    0.10235
  0   342     -5.56696    0.09378

  1   339     -5.71083    0.33546
  1   340     -5.62911    0.25608
  1   341     -5.60981    0.23489
  1   342     -5.57255    0.19366



Forces in eV/Ang:
  0 O    -0.00005   -0.01814    2.00241
  1 Ru   -0.00000   -0.00807   -2.37557
  2 Ru   -0.00000   -0.00960    1.49202
  3 O    -1.16011    0.00100   -0.56792
  4 O     1.16012    0.00100   -0.56794
  5 O     0.00003   -0.01754   -0.17735
  6 O     0.00000   -0.01648    0.36768
  7 Ru   -0.00001   -0.00044   -0.13334
  8 Ru   -0.00014   -0.02328    0.19698
  9 O    -0.78800    0.00245    0.06579
 10 O     0.78806    0.00240    0.06601
 11 O    -0.00032   -0.01266   -0.10150
 12 O     0.00064   -0.00675   -0.02692
 13 Ru    0.00141   -0.03504    0.00145
 14 Ru    0.00141    0.00113    0.01880
 15 O    -0.00061   -0.00219   -0.00576
 16 O     0.00106   -0.00224   -0.00556
 17 O    -0.00898   -0.05010    0.02048
 18 O    -0.00152   -0.00048   -0.00645
 19 Ru    0.00214   -0.01786   -0.00796
 20 Ru    0.02568    0.09780   -0.06221
 21 O    -0.05393    0.05482    0.03788
 22 O     0.05695    0.06351    0.04561
 23 O     0.00166   -0.00804    0.00952
 24 O     0.00001   -0.00193    1.97869
 25 Ru    0.00000    0.02102   -2.40389
 26 Ru   -0.00000    0.00221    1.51801
 27 O    -1.21625   -0.00288   -0.59423
 28 O     1.21627   -0.00287   -0.59423
 29 O    -0.00001    0.00087   -0.25566
 30 O     0.00002    0.00345    0.36220
 31 Ru   -0.00001    0.01463   -0.16421
 32 Ru    0.00003   -0.04809    0.22534
 33 O    -0.84997   -0.00142    0.01689
 34 O     0.85002   -0.00142    0.01707
 35 O    -0.00029   -0.01472   -0.14047
 36 O    -0.00009    0.00623   -0.02064
 37 Ru    0.00117    0.05253    0.00970
 38 Ru    0.00178   -0.00057    0.00380
 39 O    -0.00167    0.00365   -0.00821
 40 O     0.00204    0.00353   -0.00836
 41 O     0.00059   -0.01113   -0.00682
 42 O    -0.00106   -0.00169   -0.00452
 43 Ru    0.00334    0.01576   -0.03066
 44 Ru   -0.00354    0.04506   -0.00740
 45 O     0.05767    0.03725   -0.14028
 46 O    -0.05224    0.02466   -0.12675
 47 O    -0.00059   -0.00151   -0.00078
 48 O     0.00002    0.02113    1.99668
 49 Ru    0.00006   -0.01329   -2.40012
 50 Ru   -0.00001    0.00718    1.49401
 51 O    -1.21504    0.00192   -0.59280
 52 O     1.21504    0.00191   -0.59282
 53 O    -0.00004    0.01725   -0.21528
 54 O     0.00001    0.01232    0.36998
 55 Ru   -0.00023   -0.01353   -0.17977
 56 Ru    0.00015    0.06635    0.20516
 57 O    -0.86953   -0.00440    0.04229
 58 O     0.86977   -0.00435    0.04256
 59 O    -0.00028    0.02450   -0.11621
 60 O     0.00001   -0.02483   -0.02289
 61 Ru   -0.00050    0.01411    0.02947
 62 Ru    0.00174   -0.00147    0.00135
 63 O     0.00061   -0.00262    0.00097
 64 O    -0.00081   -0.00262    0.00068
 65 O     0.00072   -0.01264    0.00191
 66 O    -0.00121    0.00107    0.00006
 67 Ru    0.00132    0.00183   -0.00090
 68 Ru   -0.00228    0.01437    0.00979
 69 O    -0.00237   -0.00572    0.00217
 70 O     0.00172   -0.00556    0.00254
 71 O    -0.00090   -0.00147   -0.00511
 72 N    -0.01163   -0.15385   -0.14424
 73 N     0.02086   -0.14122    0.24898

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.217453    1.872224   23.024487    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217526    2.357555   24.027690    ( 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  03:56:40  -4.50   +inf  -528.906061    3      1      
iter:   2  04:00:07  -2.89  -2.62  -533.936144    3      1      
iter:   3  04:03:17  -3.13  -1.72  -528.806698    3      1      
iter:   4  04:06:27  -3.95  -3.46  -528.805612    3      1      
iter:   5  04:09:38  -4.53  -3.60  -528.803752    3      1      
iter:   6  04:13:09  -4.99  -3.88  -528.804173    3      1      
iter:   7  04:16:49  -5.22  -4.18  -528.804467    3      1      
iter:   8  04:20:28  -5.93  -3.98  -528.802450    2      1      
iter:   9  04:24:08  -5.75  -3.61  -528.804182    2      1      
iter:  10  04:27:47  -6.18  -4.03  -528.803953    2      1      
iter:  11  04:31:27  -6.42  -4.12  -528.803161    2      1      
iter:  12  04:35:07  -7.05  -4.66  -528.803365    2      1      
iter:  13  04:38:47  -7.07  -4.64  -528.803181    2      1      
iter:  14  04:42:27  -7.06  -4.74  -528.803076    2      1      
iter:  15  04:45:54  -7.09  -4.78  -528.803233    2      1      
iter:  16  04:49:30  -7.47  -4.92  -528.803130    2      1      

Converged after 16 iterations.

Dipole moment: (-54.111061, -37.690226, 0.264651) |e|*Ang

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

Kinetic:       +327.206224
Potential:     -493.354640
External:        +0.000000
XC:            -377.896772
Entropy (-ST):   -1.822481
Local:          +16.153298
--------------------------
Free energy:   -529.714370
Extrapolated:  -528.803130

Fermi level: -5.59965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63793    0.13212
  0   340     -5.58886    0.10512
  0   341     -5.58390    0.10238
  0   342     -5.56799    0.09367

  1   339     -5.71193    0.33534
  1   340     -5.63063    0.25637
  1   341     -5.61107    0.23490
  1   342     -5.57401    0.19389



Forces in eV/Ang:
  0 O    -0.00005   -0.01777    2.00408
  1 Ru    0.00000   -0.00709   -2.37298
  2 Ru   -0.00000   -0.00914    1.49334
  3 O    -1.16035    0.00137   -0.56708
  4 O     1.16036    0.00137   -0.56709
  5 O     0.00003   -0.01728   -0.17772
  6 O     0.00000   -0.01641    0.36796
  7 Ru   -0.00001    0.00023   -0.13228
  8 Ru   -0.00013   -0.02308    0.19787
  9 O    -0.78797    0.00261    0.06603
 10 O     0.78804    0.00256    0.06625
 11 O    -0.00032   -0.01267   -0.10142
 12 O     0.00064   -0.00666   -0.02663
 13 Ru    0.00136   -0.03469    0.00154
 14 Ru    0.00141    0.00134    0.01929
 15 O    -0.00087   -0.00203   -0.00541
 16 O     0.00132   -0.00208   -0.00521
 17 O    -0.00855   -0.04959    0.01835
 18 O    -0.00150   -0.00023   -0.00699
 19 Ru    0.00211   -0.01719   -0.00496
 20 Ru    0.02422    0.10007   -0.05449
 21 O    -0.05357    0.05401    0.03530
 22 O     0.05659    0.06254    0.04274
 23 O     0.00158   -0.00779    0.01015
 24 O     0.00001   -0.00271    1.98057
 25 Ru    0.00000    0.02048   -2.40184
 26 Ru   -0.00000    0.00124    1.51923
 27 O    -1.21644   -0.00309   -0.59334
 28 O     1.21645   -0.00308   -0.59334
 29 O    -0.00001    0.00027   -0.25596
 30 O     0.00002    0.00326    0.36276
 31 Ru   -0.00001    0.01424   -0.16323
 32 Ru    0.00004   -0.04860    0.22643
 33 O    -0.84995   -0.00152    0.01707
 34 O     0.85000   -0.00151    0.01724
 35 O    -0.00028   -0.01483   -0.14035
 36 O    -0.00009    0.00614   -0.02038
 37 Ru    0.00114    0.05208    0.01001
 38 Ru    0.00177   -0.00116    0.00405
 39 O    -0.00195    0.00355   -0.00780
 40 O     0.00233    0.00342   -0.00795
 41 O     0.00059   -0.01133   -0.00549
 42 O    -0.00105   -0.00238   -0.00485
 43 Ru    0.00325    0.01514   -0.02582
 44 Ru   -0.00352    0.04278   -0.00794
 45 O     0.05826    0.03836   -0.14234
 46 O    -0.05294    0.02609   -0.12933
 47 O    -0.00057   -0.00178   -0.00120
 48 O     0.00001    0.02155    1.99872
 49 Ru    0.00006   -0.01373   -2.39681
 50 Ru   -0.00001    0.00769    1.49516
 51 O    -1.21535    0.00175   -0.59202
 52 O     1.21535    0.00174   -0.59204
 53 O    -0.00004    0.01759   -0.21557
 54 O     0.00001    0.01242    0.37081
 55 Ru   -0.00022   -0.01383   -0.17859
 56 Ru    0.00016    0.06668    0.20643
 57 O    -0.86951   -0.00448    0.04256
 58 O     0.86974   -0.00443    0.04284
 59 O    -0.00028    0.02459   -0.11604
 60 O     0.00001   -0.02482   -0.02267
 61 Ru   -0.00048    0.01397    0.03008
 62 Ru    0.00173   -0.00108    0.00154
 63 O     0.00046   -0.00266    0.00132
 64 O    -0.00065   -0.00266    0.00103
 65 O     0.00072   -0.01253    0.00301
 66 O    -0.00121    0.00150   -0.00031
 67 Ru    0.00129    0.00166    0.00037
 68 Ru   -0.00229    0.01535    0.00678
 69 O    -0.00278   -0.00580   -0.00021
 70 O     0.00215   -0.00564    0.00016
 71 O    -0.00088   -0.00133   -0.00577
 72 N    -0.00465   -0.08165    0.01961
 73 N     0.02362   -0.23702    0.05267

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.216884    1.872599   23.024935    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218239    2.357225   24.027318    ( 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  04:58:06  -5.02   +inf  -528.823655    3      1      
iter:   2  05:01:43  -3.70  -3.04  -529.525402    3      1      
iter:   3  05:05:17  -3.91  -2.13  -528.805962    3      1      
iter:   4  05:08:53  -4.63  -3.38  -528.803383    3      1      
iter:   5  05:12:28  -5.21  -4.21  -528.803151    2      1      
iter:   6  05:16:04  -5.68  -4.40  -528.803016    2      1      
iter:   7  05:19:25  -6.02  -4.41  -528.802799    3      1      
iter:   8  05:22:36  -5.86  -4.32  -528.805766    2      1      
iter:   9  05:25:46  -6.34  -3.66  -528.802915    2      1      
iter:  10  05:28:56  -6.88  -4.36  -528.803009    2      1      
iter:  11  05:32:07  -7.33  -4.59  -528.803010    2      1      
iter:  12  05:35:43  -7.41  -4.66  -528.803109    2      1      

Converged after 12 iterations.

Dipole moment: (-54.111002, -37.690288, 0.265675) |e|*Ang

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

Kinetic:       +327.462183
Potential:     -493.572417
External:        +0.000000
XC:            -377.937992
Entropy (-ST):   -1.822503
Local:          +16.156369
--------------------------
Free energy:   -529.714361
Extrapolated:  -528.803109

Fermi level: -5.59881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63703    0.13209
  0   340     -5.58800    0.10511
  0   341     -5.58304    0.10237
  0   342     -5.56719    0.09369

  1   339     -5.71113    0.33537
  1   340     -5.62974    0.25632
  1   341     -5.61022    0.23489
  1   342     -5.57313    0.19384



Forces in eV/Ang:
  0 O    -0.00005   -0.01778    2.00323
  1 Ru    0.00001   -0.00701   -2.37364
  2 Ru   -0.00001   -0.00913    1.49230
  3 O    -1.15998    0.00138   -0.56746
  4 O     1.15999    0.00138   -0.56747
  5 O     0.00002   -0.01730   -0.17756
  6 O     0.00001   -0.01644    0.36765
  7 Ru   -0.00001    0.00027   -0.13222
  8 Ru   -0.00011   -0.02307    0.19811
  9 O    -0.78799    0.00261    0.06636
 10 O     0.78806    0.00255    0.06658
 11 O    -0.00032   -0.01264   -0.10107
 12 O     0.00062   -0.00670   -0.02668
 13 Ru    0.00122   -0.03417    0.00305
 14 Ru    0.00143    0.00132    0.01957
 15 O    -0.00065   -0.00203   -0.00520
 16 O     0.00112   -0.00208   -0.00498
 17 O    -0.00750   -0.05022    0.02372
 18 O    -0.00152   -0.00029   -0.00641
 19 Ru    0.00211   -0.01745   -0.00865
 20 Ru    0.02041    0.09910   -0.06705
 21 O    -0.05387    0.05470    0.03528
 22 O     0.05694    0.06292    0.04208
 23 O     0.00157   -0.00841    0.00601
 24 O     0.00001   -0.00276    1.97977
 25 Ru    0.00001    0.02039   -2.40254
 26 Ru   -0.00000    0.00111    1.51816
 27 O    -1.21608   -0.00312   -0.59371
 28 O     1.21609   -0.00311   -0.59372
 29 O    -0.00002    0.00024   -0.25585
 30 O     0.00002    0.00328    0.36246
 31 Ru   -0.00001    0.01419   -0.16316
 32 Ru    0.00006   -0.04863    0.22660
 33 O    -0.84999   -0.00153    0.01736
 34 O     0.85004   -0.00153    0.01754
 35 O    -0.00028   -0.01480   -0.14001
 36 O    -0.00004    0.00609   -0.02040
 37 Ru    0.00103    0.05187    0.01140
 38 Ru    0.00176   -0.00112    0.00431
 39 O    -0.00173    0.00354   -0.00764
 40 O     0.00212    0.00341   -0.00778
 41 O     0.00061   -0.01135   -0.00493
 42 O    -0.00105   -0.00232   -0.00429
 43 Ru    0.00316    0.01545   -0.03151
 44 Ru   -0.00350    0.04458   -0.01267
 45 O     0.05872    0.03767   -0.14385
 46 O    -0.05347    0.02595   -0.13179
 47 O    -0.00053   -0.00106   -0.00354
 48 O     0.00001    0.02161    1.99794
 49 Ru    0.00006   -0.01374   -2.39738
 50 Ru   -0.00001    0.00781    1.49409
 51 O    -1.21497    0.00177   -0.59242
 52 O     1.21497    0.00176   -0.59244
 53 O    -0.00005    0.01763   -0.21541
 54 O     0.00001    0.01244    0.37048
 55 Ru   -0.00021   -0.01381   -0.17847
 56 Ru    0.00017    0.06670    0.20658
 57 O    -0.86955   -0.00445    0.04284
 58 O     0.86977   -0.00440    0.04312
 59 O    -0.00027    0.02453   -0.11573
 60 O     0.00006   -0.02479   -0.02262
 61 Ru   -0.00045    0.01396    0.03105
 62 Ru    0.00171   -0.00111    0.00188
 63 O     0.00063   -0.00265    0.00157
 64 O    -0.00083   -0.00265    0.00127
 65 O     0.00075   -0.01255    0.00345
 66 O    -0.00122    0.00151    0.00019
 67 Ru    0.00123    0.00171   -0.00149
 68 Ru   -0.00233    0.01474    0.00487
 69 O    -0.00248   -0.00577    0.00098
 70 O     0.00187   -0.00561    0.00135
 71 O    -0.00086   -0.00160   -0.00751
 72 N    -0.00920   -0.11081   -0.04713
 73 N     0.02187   -0.18842    0.14846

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.216484    1.872495   23.024371    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218742    2.357658   24.028206    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:00:33  -4.98   +inf  -528.807711    3      1      
iter:   2  06:04:08  -4.55  -3.43  -528.867669    3      1      
iter:   3  06:07:31  -4.62  -2.61  -528.807145    2      1      
iter:   4  06:10:37  -5.14  -3.50  -528.803619    3      1      
iter:   5  06:13:43  -5.85  -4.15  -528.803975    3      1      
iter:   6  06:16:54  -5.88  -4.05  -528.803874    3      1      
iter:   7  06:20:32  -5.98  -4.09  -528.803806    2      1      
iter:   8  06:24:12  -6.11  -4.15  -528.802114    2      1      
iter:   9  06:27:52  -6.25  -3.69  -528.803644    2      1      
iter:  10  06:31:32  -6.82  -4.21  -528.803101    2      1      
iter:  11  06:35:12  -7.54  -4.75  -528.803308    2      1      

Converged after 11 iterations.

Dipole moment: (-54.111176, -37.691469, 0.264864) |e|*Ang

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

Kinetic:       +326.995780
Potential:     -493.169971
External:        +0.000000
XC:            -377.869244
Entropy (-ST):   -1.822127
Local:          +16.151191
--------------------------
Free energy:   -529.714372
Extrapolated:  -528.803308

Fermi level: -5.59955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63791    0.13216
  0   340     -5.58899    0.10525
  0   341     -5.58410    0.10255
  0   342     -5.56751    0.09346

  1   339     -5.71175    0.33527
  1   340     -5.63081    0.25668
  1   341     -5.61095    0.23488
  1   342     -5.57425    0.19426



Forces in eV/Ang:
  0 O    -0.00005   -0.01798    2.00428
  1 Ru    0.00002   -0.00779   -2.37226
  2 Ru   -0.00001   -0.00942    1.49051
  3 O    -1.15969    0.00103   -0.56746
  4 O     1.15970    0.00103   -0.56747
  5 O     0.00002   -0.01746   -0.17709
  6 O     0.00001   -0.01651    0.36899
  7 Ru   -0.00001   -0.00031   -0.13113
  8 Ru   -0.00009   -0.02326    0.19919
  9 O    -0.78787    0.00237    0.06715
 10 O     0.78794    0.00232    0.06737
 11 O    -0.00032   -0.01270   -0.10113
 12 O     0.00062   -0.00670   -0.02618
 13 Ru    0.00119   -0.03557    0.00175
 14 Ru    0.00142    0.00116    0.02036
 15 O    -0.00061   -0.00222   -0.00503
 16 O     0.00109   -0.00226   -0.00481
 17 O    -0.00701   -0.04985    0.01383
 18 O    -0.00151   -0.00044   -0.00789
 19 Ru    0.00213   -0.01712    0.00470
 20 Ru    0.01875    0.10189   -0.03988
 21 O    -0.05371    0.05350    0.04178
 22 O     0.05672    0.06158    0.04839
 23 O     0.00159   -0.00728    0.01513
 24 O     0.00001   -0.00212    1.98080
 25 Ru    0.00002    0.02087   -2.40081
 26 Ru   -0.00000    0.00189    1.51653
 27 O    -1.21582   -0.00287   -0.59375
 28 O     1.21583   -0.00286   -0.59375
 29 O    -0.00002    0.00083   -0.25547
 30 O     0.00002    0.00352    0.36353
 31 Ru   -0.00001    0.01458   -0.16207
 32 Ru    0.00007   -0.04817    0.22767
 33 O    -0.84984   -0.00135    0.01818
 34 O     0.84989   -0.00134    0.01836
 35 O    -0.00027   -0.01462   -0.14007
 36 O    -0.00006    0.00638   -0.02004
 37 Ru    0.00102    0.05282    0.01020
 38 Ru    0.00175   -0.00068    0.00508
 39 O    -0.00169    0.00369   -0.00743
 40 O     0.00209    0.00354   -0.00757
 41 O     0.00060   -0.01116   -0.00551
 42 O    -0.00106   -0.00147   -0.00601
 43 Ru    0.00312    0.01492   -0.01529
 44 Ru   -0.00347    0.04222   -0.00216
 45 O     0.05747    0.03875   -0.13494
 46 O    -0.05241    0.02736   -0.12330
 47 O    -0.00051   -0.00225    0.00296
 48 O     0.00001    0.02117    1.99891
 49 Ru    0.00006   -0.01345   -2.39657
 50 Ru   -0.00001    0.00730    1.49249
 51 O    -1.21460    0.00190   -0.59231
 52 O     1.21460    0.00189   -0.59233
 53 O    -0.00005    0.01721   -0.21507
 54 O     0.00001    0.01228    0.37149
 55 Ru   -0.00020   -0.01363   -0.17754
 56 Ru    0.00018    0.06640    0.20757
 57 O    -0.86941   -0.00439    0.04363
 58 O     0.86961   -0.00434    0.04391
 59 O    -0.00027    0.02442   -0.11581
 60 O     0.00005   -0.02510   -0.02241
 61 Ru   -0.00043    0.01410    0.03056
 62 Ru    0.00170   -0.00139    0.00266
 63 O     0.00050   -0.00260    0.00178
 64 O    -0.00071   -0.00260    0.00148
 65 O     0.00076   -0.01256    0.00339
 66 O    -0.00123    0.00088   -0.00143
 67 Ru    0.00119    0.00179    0.01004
 68 Ru   -0.00234    0.01554    0.01166
 69 O    -0.00302   -0.00587    0.00386
 70 O     0.00244   -0.00571    0.00423
 71 O    -0.00083   -0.00135   -0.00211
 72 N    -0.00010   -0.08346    0.01704
 73 N     0.02091   -0.23599    0.05180

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.215742    1.872535   23.023816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219858    2.357915   24.028789    ( 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  06:53:45  -4.33   +inf  -528.929553    3      1      
iter:   2  06:57:18  -2.60  -2.48  -537.465151    3      1      
iter:   3  07:00:52  -2.82  -1.65  -528.829815    4      1      
iter:   4  07:04:25  -3.62  -3.01  -528.813341    3      1      
iter:   5  07:07:59  -4.12  -3.31  -528.810999    3      1      
iter:   6  07:11:33  -4.55  -3.34  -528.805542    3      1      
iter:   7  07:15:06  -4.98  -3.90  -528.804265    2      1      
iter:   8  07:18:37  -5.41  -4.14  -528.804282    2      1      
iter:   9  07:22:00  -5.72  -4.03  -528.803204    2      1      
iter:  10  07:25:33  -6.28  -4.48  -528.803514    2      1      
iter:  11  07:29:06  -6.50  -4.36  -528.803234    2      1      
iter:  12  07:32:39  -6.70  -4.57  -528.803106    2      1      
iter:  13  07:36:12  -7.01  -4.65  -528.803139    2      1      
iter:  14  07:39:45  -7.36  -4.63  -528.803115    2      1      
iter:  15  07:43:18  -7.32  -4.75  -528.802683    2      1      
iter:  16  07:46:52  -7.63  -4.47  -528.802990    2      1      

Converged after 16 iterations.

Dipole moment: (-54.111388, -37.688488, 0.262313) |e|*Ang

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

Kinetic:       +326.944213
Potential:     -493.144661
External:        +0.000000
XC:            -377.844099
Entropy (-ST):   -1.822372
Local:          +16.152745
--------------------------
Free energy:   -529.714176
Extrapolated:  -528.802990

Fermi level: -5.60157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63993    0.13217
  0   340     -5.59082    0.10514
  0   341     -5.58585    0.10240
  0   342     -5.56978    0.09360

  1   339     -5.71379    0.33529
  1   340     -5.63264    0.25648
  1   341     -5.61297    0.23488
  1   342     -5.57598    0.19394



Forces in eV/Ang:
  0 O    -0.00005   -0.01782    2.00393
  1 Ru    0.00003   -0.00715   -2.37272
  2 Ru   -0.00001   -0.00920    1.49302
  3 O    -1.16094    0.00135   -0.56675
  4 O     1.16094    0.00135   -0.56677
  5 O     0.00001   -0.01732   -0.17811
  6 O     0.00001   -0.01641    0.36800
  7 Ru   -0.00002    0.00014   -0.13293
  8 Ru   -0.00006   -0.02310    0.19796
  9 O    -0.78840    0.00259    0.06663
 10 O     0.78848    0.00253    0.06686
 11 O    -0.00033   -0.01266   -0.10184
 12 O     0.00061   -0.00668   -0.02669
 13 Ru    0.00109   -0.03465    0.00073
 14 Ru    0.00143    0.00129    0.01947
 15 O    -0.00058   -0.00203   -0.00505
 16 O     0.00109   -0.00205   -0.00482
 17 O    -0.00608   -0.05012    0.01564
 18 O    -0.00151   -0.00031   -0.00738
 19 Ru    0.00212   -0.01668   -0.00249
 20 Ru    0.01504    0.10308   -0.04380
 21 O    -0.05355    0.05382    0.03755
 22 O     0.05652    0.06147    0.04353
 23 O     0.00156   -0.00778    0.00790
 24 O     0.00000   -0.00270    1.98038
 25 Ru    0.00003    0.02046   -2.40152
 26 Ru   -0.00000    0.00129    1.51886
 27 O    -1.21705   -0.00312   -0.59301
 28 O     1.21706   -0.00311   -0.59302
 29 O    -0.00003    0.00029   -0.25636
 30 O     0.00001    0.00323    0.36280
 31 Ru   -0.00002    0.01429   -0.16399
 32 Ru    0.00009   -0.04858    0.22656
 33 O    -0.85038   -0.00153    0.01770
 34 O     0.85043   -0.00152    0.01789
 35 O    -0.00026   -0.01479   -0.14072
 36 O    -0.00007    0.00614   -0.02054
 37 Ru    0.00095    0.05204    0.00917
 38 Ru    0.00173   -0.00103    0.00409
 39 O    -0.00170    0.00355   -0.00739
 40 O     0.00212    0.00339   -0.00753
 41 O     0.00061   -0.01113   -0.00570
 42 O    -0.00106   -0.00223   -0.00535
 43 Ru    0.00301    0.01460   -0.02325
 44 Ru   -0.00347    0.04160   -0.00676
 45 O     0.05875    0.03884   -0.14088
 46 O    -0.05400    0.02829   -0.13024
 47 O    -0.00043   -0.00193   -0.00266
 48 O     0.00001    0.02156    1.99852
 49 Ru    0.00005   -0.01365   -2.39661
 50 Ru   -0.00001    0.00770    1.49478
 51 O    -1.21586    0.00180   -0.59168
 52 O     1.21587    0.00179   -0.59170
 53 O    -0.00006    0.01759   -0.21591
 54 O     0.00001    0.01244    0.37079
 55 Ru   -0.00018   -0.01377   -0.17927
 56 Ru    0.00020    0.06667    0.20649
 57 O    -0.86994   -0.00443    0.04320
 58 O     0.87012   -0.00438    0.04348
 59 O    -0.00026    0.02457   -0.11645
 60 O     0.00004   -0.02493   -0.02296
 61 Ru   -0.00039    0.01399    0.02934
 62 Ru    0.00167   -0.00117    0.00159
 63 O     0.00059   -0.00266    0.00188
 64 O    -0.00080   -0.00265    0.00158
 65 O     0.00078   -0.01263    0.00281
 66 O    -0.00125    0.00143   -0.00074
 67 Ru    0.00112    0.00174    0.00209
 68 Ru   -0.00239    0.01593    0.00752
 69 O    -0.00294   -0.00580    0.00118
 70 O     0.00240   -0.00564    0.00156
 71 O    -0.00079   -0.00122   -0.00696
 72 N     0.01040    0.00128    0.20155
 73 N     0.01468   -0.31978   -0.12291

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.210778    1.872774   23.019973    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227452    2.359724   24.032821    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:55:21  -3.27   +inf  -528.948964    4      1      
iter:   2  07:58:54  -2.57  -2.47  -537.461344    3      1      
iter:   3  08:02:28  -2.83  -1.65  -528.824055    3      1      
iter:   4  08:06:01  -3.74  -3.05  -528.821732    3      1      
iter:   5  08:09:35  -4.07  -3.05  -528.808554    3      1      
iter:   6  08:13:09  -4.48  -3.25  -528.803659    3      1      
iter:   7  08:16:43  -4.68  -3.58  -528.802706    3      1      
iter:   8  08:20:17  -4.51  -3.46  -528.796738    3      1      
iter:   9  08:23:50  -5.01  -3.98  -528.799076    3      1      
iter:  10  08:27:23  -5.35  -3.67  -528.796661    2      1      
iter:  11  08:30:57  -5.73  -4.03  -528.797140    3      1      
iter:  12  08:34:31  -5.89  -3.88  -528.797602    2      1      
iter:  13  08:38:06  -6.02  -4.10  -528.797434    2      1      
iter:  14  08:41:39  -6.08  -4.26  -528.796993    2      1      
iter:  15  08:45:12  -6.16  -4.33  -528.797884    2      1      
iter:  16  08:48:35  -6.43  -4.08  -528.797050    2      1      
iter:  17  08:52:06  -6.70  -4.59  -528.797106    2      1      
iter:  18  08:55:39  -6.96  -4.48  -528.797247    2      1      
iter:  19  08:59:14  -7.04  -4.45  -528.797114    2      1      
iter:  20  09:02:47  -7.13  -4.85  -528.796938    2      1      
iter:  21  09:06:20  -7.69  -4.78  -528.797109    2      1      

Converged after 21 iterations.

Dipole moment: (-54.112492, -37.679632, 0.252023) |e|*Ang

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

Kinetic:       +325.828826
Potential:     -492.259454
External:        +0.000000
XC:            -377.608767
Entropy (-ST):   -1.822271
Local:          +16.153422
--------------------------
Free energy:   -529.708245
Extrapolated:  -528.797109

Fermi level: -5.61066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.64938    0.13236
  0   340     -5.60002    0.10521
  0   341     -5.59499    0.10242
  0   342     -5.57848    0.09339

  1   339     -5.72279    0.33521
  1   340     -5.64187    0.25662
  1   341     -5.62216    0.23499
  1   342     -5.58517    0.19406



Forces in eV/Ang:
  0 O    -0.00004   -0.01783    2.00554
  1 Ru    0.00010   -0.00735   -2.37229
  2 Ru   -0.00003   -0.00923    1.49174
  3 O    -1.15949    0.00126   -0.56719
  4 O     1.15947    0.00126   -0.56721
  5 O    -0.00004   -0.01731   -0.17759
  6 O     0.00003   -0.01646    0.36774
  7 Ru   -0.00004    0.00000   -0.13205
  8 Ru    0.00014   -0.02314    0.19890
  9 O    -0.78776    0.00252    0.06645
 10 O     0.78785    0.00244    0.06671
 11 O    -0.00036   -0.01263   -0.10140
 12 O     0.00056   -0.00668   -0.02613
 13 Ru    0.00042   -0.03443    0.00123
 14 Ru    0.00141    0.00141    0.02038
 15 O    -0.00034   -0.00201   -0.00478
 16 O     0.00102   -0.00190   -0.00451
 17 O     0.00049   -0.05018    0.01263
 18 O    -0.00142   -0.00020   -0.00833
 19 Ru    0.00226   -0.01542   -0.00078
 20 Ru   -0.01033    0.10997   -0.01850
 21 O    -0.05110    0.05046    0.02989
 22 O     0.05360    0.05570    0.03205
 23 O     0.00175   -0.00853   -0.00089
 24 O    -0.00002   -0.00257    1.98197
 25 Ru    0.00009    0.02063   -2.40106
 26 Ru   -0.00001    0.00143    1.51771
 27 O    -1.21560   -0.00302   -0.59346
 28 O     1.21558   -0.00302   -0.59348
 29 O    -0.00007    0.00039   -0.25584
 30 O     0.00001    0.00335    0.36246
 31 Ru   -0.00005    0.01441   -0.16299
 32 Ru    0.00023   -0.04833    0.22752
 33 O    -0.84975   -0.00147    0.01750
 34 O     0.84983   -0.00143    0.01773
 35 O    -0.00022   -0.01475   -0.14031
 36 O    -0.00015    0.00622   -0.02027
 37 Ru    0.00054    0.05179    0.01010
 38 Ru    0.00158   -0.00116    0.00480
 39 O    -0.00149    0.00356   -0.00711
 40 O     0.00206    0.00326   -0.00723
 41 O     0.00064   -0.01104   -0.00279
 42 O    -0.00112   -0.00238   -0.00593
 43 Ru    0.00247    0.01351   -0.02096
 44 Ru   -0.00332    0.03662   -0.01085
 45 O     0.06454    0.04390   -0.15253
 46 O    -0.06196    0.03843   -0.14843
 47 O     0.00005   -0.00008   -0.00792
 48 O    -0.00001    0.02146    2.00010
 49 Ru    0.00002   -0.01364   -2.39633
 50 Ru   -0.00001    0.00759    1.49364
 51 O    -1.21440    0.00180   -0.59211
 52 O     1.21441    0.00179   -0.59213
 53 O    -0.00011    0.01750   -0.21539
 54 O     0.00001    0.01237    0.37043
 55 Ru   -0.00004   -0.01375   -0.17840
 56 Ru    0.00033    0.06645    0.20745
 57 O    -0.86940   -0.00444    0.04294
 58 O     0.86942   -0.00438    0.04319
 59 O    -0.00021    0.02450   -0.11611
 60 O     0.00001   -0.02511   -0.02272
 61 Ru   -0.00010    0.01409    0.03000
 62 Ru    0.00151   -0.00113    0.00226
 63 O     0.00071   -0.00268    0.00200
 64 O    -0.00095   -0.00266    0.00170
 65 O     0.00089   -0.01288    0.00511
 66 O    -0.00136    0.00159   -0.00136
 67 Ru    0.00061    0.00144    0.00405
 68 Ru   -0.00266    0.01835    0.00162
 69 O    -0.00268   -0.00555   -0.00217
 70 O     0.00245   -0.00543   -0.00176
 71 O    -0.00043   -0.00238   -0.01114
 72 N     0.06709    0.43162    1.09721
 73 N    -0.05766   -0.76708   -1.02579

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.214463    1.873167   23.023956    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221802    2.357807   24.029065    ( 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  09:21:38  -3.43   +inf  -528.875669    4      1      
iter:   2  09:25:12  -3.16  -2.74  -530.653225    3      1      
iter:   3  09:28:45  -3.40  -1.94  -528.888234    3      1      
iter:   4  09:32:19  -3.89  -2.68  -528.810432    3      1      
iter:   5  09:35:53  -4.46  -3.55  -528.806583    3      1      
iter:   6  09:39:27  -4.58  -3.37  -528.803496    3      1      
iter:   7  09:43:00  -4.53  -3.59  -528.801923    3      1      
iter:   8  09:46:33  -5.05  -3.39  -528.808567    3      1      
iter:   9  09:50:06  -5.17  -3.43  -528.802100    3      1      
iter:  10  09:53:40  -5.38  -3.55  -528.802876    3      1      
iter:  11  09:57:04  -5.79  -3.74  -528.802151    2      1      
iter:  12  10:00:35  -5.80  -3.79  -528.803119    2      1      
iter:  13  10:04:10  -6.08  -4.25  -528.802945    2      1      
iter:  14  10:07:44  -5.86  -4.31  -528.803208    2      1      
iter:  15  10:11:19  -6.00  -4.33  -528.803109    2      1      
iter:  16  10:14:53  -6.27  -4.48  -528.802859    2      1      
iter:  17  10:18:27  -6.65  -4.51  -528.803084    2      1      
iter:  18  10:22:01  -7.04  -4.56  -528.803218    2      1      
iter:  19  10:25:34  -7.12  -4.52  -528.802694    2      1      
iter:  20  10:29:08  -7.46  -4.45  -528.802919    2      1      

Converged after 20 iterations.

Dipole moment: (-54.111537, -37.688075, 0.262665) |e|*Ang

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

Kinetic:       +326.901554
Potential:     -493.100102
External:        +0.000000
XC:            -377.848579
Entropy (-ST):   -1.822561
Local:          +16.155488
--------------------------
Free energy:   -529.714199
Extrapolated:  -528.802919

Fermi level: -5.60168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.64000    0.13215
  0   340     -5.59083    0.10509
  0   341     -5.58589    0.10236
  0   342     -5.57002    0.09367

  1   339     -5.71395    0.33533
  1   340     -5.63263    0.25634
  1   341     -5.61311    0.23491
  1   342     -5.57596    0.19380



Forces in eV/Ang:
  0 O    -0.00005   -0.01787    2.00295
  1 Ru    0.00004   -0.00747   -2.37444
  2 Ru   -0.00002   -0.00930    1.49104
  3 O    -1.15989    0.00119   -0.56798
  4 O     1.15989    0.00119   -0.56800
  5 O    -0.00000   -0.01736   -0.17746
  6 O     0.00001   -0.01645    0.36795
  7 Ru   -0.00002    0.00003   -0.13215
  8 Ru   -0.00002   -0.02311    0.19834
  9 O    -0.78799    0.00255    0.06653
 10 O     0.78806    0.00248    0.06677
 11 O    -0.00033   -0.01263   -0.10115
 12 O     0.00058   -0.00668   -0.02673
 13 Ru    0.00095   -0.03423    0.00103
 14 Ru    0.00146    0.00135    0.01876
 15 O    -0.00047   -0.00201   -0.00566
 16 O     0.00106   -0.00203   -0.00544
 17 O    -0.00445   -0.05102    0.01544
 18 O    -0.00154   -0.00038   -0.00682
 19 Ru    0.00231   -0.01565   -0.00065
 20 Ru    0.00840    0.10357   -0.03717
 21 O    -0.05358    0.05495    0.04243
 22 O     0.05654    0.06242    0.04805
 23 O     0.00184   -0.00745    0.01062
 24 O    -0.00000   -0.00243    1.97937
 25 Ru    0.00004    0.02071   -2.40315
 26 Ru   -0.00000    0.00160    1.51697
 27 O    -1.21600   -0.00297   -0.59424
 28 O     1.21601   -0.00296   -0.59425
 29 O    -0.00004    0.00051   -0.25576
 30 O     0.00001    0.00336    0.36256
 31 Ru   -0.00002    0.01438   -0.16306
 32 Ru    0.00012   -0.04848    0.22674
 33 O    -0.84997   -0.00149    0.01761
 34 O     0.85003   -0.00147    0.01782
 35 O    -0.00025   -0.01481   -0.14009
 36 O    -0.00009    0.00593   -0.02036
 37 Ru    0.00087    0.05221    0.00929
 38 Ru    0.00169   -0.00105    0.00348
 39 O    -0.00168    0.00356   -0.00813
 40 O     0.00217    0.00340   -0.00827
 41 O     0.00062   -0.01115   -0.00686
 42 O    -0.00109   -0.00208   -0.00494
 43 Ru    0.00297    0.01392   -0.02218
 44 Ru   -0.00340    0.04308   -0.00423
 45 O     0.05846    0.03782   -0.13592
 46 O    -0.05403    0.02795   -0.12634
 47 O    -0.00045   -0.00318    0.00096
 48 O     0.00001    0.02136    1.99747
 49 Ru    0.00004   -0.01360   -2.39861
 50 Ru   -0.00001    0.00747    1.49289
 51 O    -1.21482    0.00182   -0.59288
 52 O     1.21483    0.00181   -0.59289
 53 O    -0.00007    0.01742   -0.21535
 54 O     0.00001    0.01236    0.37049
 55 Ru   -0.00014   -0.01377   -0.17855
 56 Ru    0.00023    0.06657    0.20673
 57 O    -0.86956   -0.00444    0.04301
 58 O     0.86970   -0.00439    0.04327
 59 O    -0.00025    0.02454   -0.11585
 60 O     0.00004   -0.02484   -0.02275
 61 Ru   -0.00031    0.01389    0.02941
 62 Ru    0.00163   -0.00121    0.00103
 63 O     0.00054   -0.00269    0.00115
 64 O    -0.00077   -0.00268    0.00086
 65 O     0.00081   -0.01258    0.00185
 66 O    -0.00129    0.00137   -0.00027
 67 Ru    0.00098    0.00140    0.00350
 68 Ru   -0.00246    0.01527    0.01291
 69 O    -0.00294   -0.00602    0.00446
 70 O     0.00249   -0.00587    0.00482
 71 O    -0.00075   -0.00046   -0.00347
 72 N     0.01958   -0.00391    0.19043
 73 N     0.00167   -0.29527   -0.07920

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.214020    1.873620   23.024434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222511    2.357765   24.029398    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:47:45  -5.09   +inf  -528.832441    3      1      
iter:   2  10:51:19  -3.51  -2.94  -529.976240    3      1      
iter:   3  10:54:53  -3.68  -2.03  -528.806359    3      1      
iter:   4  10:58:26  -4.38  -3.33  -528.803556    3      1      
iter:   5  11:02:00  -4.98  -4.28  -528.803412    2      1      
iter:   6  11:05:34  -5.51  -4.63  -528.803330    2      1      
iter:   7  11:09:06  -5.97  -4.75  -528.803104    2      1      
iter:   8  11:12:29  -6.30  -4.96  -528.803376    2      1      
iter:   9  11:16:02  -6.91  -4.52  -528.803081    2      1      
iter:  10  11:19:36  -7.30  -5.12  -528.803029    2      1      
iter:  11  11:23:10  -7.55  -5.01  -528.803056    2      1      

Converged after 11 iterations.

Dipole moment: (-54.111597, -37.688799, 0.263566) |e|*Ang

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

Kinetic:       +327.085195
Potential:     -493.268101
External:        +0.000000
XC:            -377.864498
Entropy (-ST):   -1.822395
Local:          +16.155546
--------------------------
Free energy:   -529.714254
Extrapolated:  -528.803056

Fermi level: -5.60084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63911    0.13212
  0   340     -5.59010    0.10515
  0   341     -5.58517    0.10243
  0   342     -5.56906    0.09360

  1   339     -5.71317    0.33538
  1   340     -5.63181    0.25636
  1   341     -5.61227    0.23492
  1   342     -5.57521    0.19391



Forces in eV/Ang:
  0 O    -0.00005   -0.01788    2.00361
  1 Ru    0.00005   -0.00741   -2.37393
  2 Ru   -0.00002   -0.00929    1.49125
  3 O    -1.16034    0.00123   -0.56759
  4 O     1.16033    0.00123   -0.56761
  5 O    -0.00001   -0.01736   -0.17762
  6 O     0.00002   -0.01644    0.36775
  7 Ru   -0.00002   -0.00003   -0.13182
  8 Ru    0.00001   -0.02314    0.19841
  9 O    -0.78794    0.00254    0.06651
 10 O     0.78801    0.00247    0.06676
 11 O    -0.00034   -0.01265   -0.10107
 12 O     0.00059   -0.00671   -0.02637
 13 Ru    0.00080   -0.03478    0.00327
 14 Ru    0.00144    0.00127    0.02009
 15 O    -0.00045   -0.00212   -0.00480
 16 O     0.00102   -0.00210   -0.00455
 17 O    -0.00350   -0.05173    0.02194
 18 O    -0.00149   -0.00032   -0.00656
 19 Ru    0.00222   -0.01712   -0.00405
 20 Ru    0.00513    0.10680   -0.04953
 21 O    -0.05373    0.05458    0.03752
 22 O     0.05665    0.06150    0.04215
 23 O     0.00169   -0.00800    0.00733
 24 O    -0.00000   -0.00247    1.98005
 25 Ru    0.00005    0.02063   -2.40260
 26 Ru   -0.00000    0.00153    1.51718
 27 O    -1.21644   -0.00302   -0.59386
 28 O     1.21644   -0.00301   -0.59387
 29 O    -0.00004    0.00047   -0.25592
 30 O     0.00001    0.00334    0.36247
 31 Ru   -0.00003    0.01437   -0.16273
 32 Ru    0.00013   -0.04841    0.22688
 33 O    -0.84994   -0.00149    0.01754
 34 O     0.85000   -0.00146    0.01774
 35 O    -0.00025   -0.01473   -0.13998
 36 O    -0.00005    0.00596   -0.02017
 37 Ru    0.00076    0.05280    0.01188
 38 Ru    0.00167   -0.00090    0.00484
 39 O    -0.00160    0.00363   -0.00724
 40 O     0.00207    0.00343   -0.00736
 41 O     0.00064   -0.01115   -0.00408
 42 O    -0.00108   -0.00201   -0.00437
 43 Ru    0.00284    0.01503   -0.02576
 44 Ru   -0.00339    0.04288   -0.00904
 45 O     0.05922    0.03814   -0.14172
 46 O    -0.05503    0.02915   -0.13338
 47 O    -0.00030   -0.00110   -0.00295
 48 O     0.00001    0.02141    1.99814
 49 Ru    0.00004   -0.01357   -2.39796
 50 Ru   -0.00001    0.00754    1.49314
 51 O    -1.21528    0.00182   -0.59250
 52 O     1.21528    0.00182   -0.59252
 53 O    -0.00008    0.01745   -0.21549
 54 O     0.00001    0.01237    0.37041
 55 Ru   -0.00013   -0.01370   -0.17811
 56 Ru    0.00024    0.06654    0.20685
 57 O    -0.86954   -0.00443    0.04302
 58 O     0.86967   -0.00438    0.04328
 59 O    -0.00024    0.02450   -0.11570
 60 O     0.00008   -0.02498   -0.02251
 61 Ru   -0.00029    0.01397    0.03174
 62 Ru    0.00161   -0.00129    0.00240
 63 O     0.00065   -0.00264    0.00198
 64 O    -0.00087   -0.00263    0.00168
 65 O     0.00083   -0.01260    0.00420
 66 O    -0.00128    0.00126    0.00015
 67 Ru    0.00094    0.00171    0.00234
 68 Ru   -0.00249    0.01523    0.00679
 69 O    -0.00254   -0.00574    0.00127
 70 O     0.00210   -0.00560    0.00165
 71 O    -0.00068   -0.00191   -0.00717
 72 N     0.01330   -0.01903    0.17946
 73 N    -0.00059   -0.30140   -0.08231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.213380    1.875351   23.027726    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223775    2.357259   24.029829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:47:31  -4.19   +inf  -528.848118    3      1      
iter:   2  11:51:05  -3.29  -2.84  -530.685982    3      1      
iter:   3  11:54:39  -3.45  -1.93  -528.809040    3      1      
iter:   4  11:58:14  -4.21  -3.22  -528.804764    3      1      
iter:   5  12:01:47  -4.88  -3.89  -528.803244    3      1      
iter:   6  12:05:21  -5.21  -3.82  -528.802720    3      1      
iter:   7  12:08:58  -5.28  -3.88  -528.801832    3      1      
iter:   8  12:12:31  -5.15  -3.78  -528.812222    2      1      
iter:   9  12:16:06  -5.44  -3.25  -528.802348    2      1      
iter:  10  12:19:40  -5.98  -4.04  -528.802658    3      1      
iter:  11  12:22:54  -6.47  -4.19  -528.802576    2      1      
iter:  12  12:26:09  -6.61  -4.34  -528.802973    2      1      
iter:  13  12:29:25  -6.72  -4.54  -528.802904    2      1      
iter:  14  12:32:40  -6.60  -4.63  -528.802750    2      1      
iter:  15  12:35:56  -6.70  -4.74  -528.803150    2      1      
iter:  16  12:39:13  -7.07  -4.43  -528.802716    2      1      
iter:  17  12:42:28  -7.29  -4.71  -528.802836    2      1      
iter:  18  12:45:44  -7.51  -4.88  -528.802851    2      1      

Converged after 18 iterations.

Dipole moment: (-54.111550, -37.693123, 0.269145) |e|*Ang

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

Kinetic:       +327.531783
Potential:     -493.616731
External:        +0.000000
XC:            -377.962365
Entropy (-ST):   -1.822429
Local:          +16.155676
--------------------------
Free energy:   -529.714066
Extrapolated:  -528.802851

Fermi level: -5.59571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63384    0.13204
  0   340     -5.58487    0.10509
  0   341     -5.58003    0.10242
  0   342     -5.56414    0.09371

  1   339     -5.70805    0.33538
  1   340     -5.62673    0.25641
  1   341     -5.60711    0.23487
  1   342     -5.57010    0.19392



Forces in eV/Ang:
  0 O    -0.00004   -0.01802    2.00338
  1 Ru    0.00006   -0.00785   -2.37336
  2 Ru   -0.00002   -0.00947    1.49145
  3 O    -1.15971    0.00106   -0.56771
  4 O     1.15970    0.00106   -0.56773
  5 O    -0.00002   -0.01748   -0.17743
  6 O     0.00002   -0.01648    0.36832
  7 Ru   -0.00003   -0.00027   -0.13188
  8 Ru    0.00003   -0.02318    0.19846
  9 O    -0.78799    0.00248    0.06645
 10 O     0.78807    0.00241    0.06670
 11 O    -0.00034   -0.01266   -0.10135
 12 O     0.00058   -0.00676   -0.02703
 13 Ru    0.00076   -0.03507    0.00168
 14 Ru    0.00144    0.00119    0.01901
 15 O    -0.00058   -0.00216   -0.00552
 16 O     0.00118   -0.00213   -0.00527
 17 O    -0.00280   -0.05406    0.02656
 18 O    -0.00149   -0.00047   -0.00679
 19 Ru    0.00230   -0.01766   -0.00556
 20 Ru    0.00214    0.11043   -0.05630
 21 O    -0.05578    0.05810    0.04316
 22 O     0.05858    0.06474    0.04748
 23 O     0.00179   -0.00769    0.01304
 24 O    -0.00001   -0.00210    1.97975
 25 Ru    0.00006    0.02088   -2.40181
 26 Ru   -0.00000    0.00196    1.51741
 27 O    -1.21584   -0.00290   -0.59399
 28 O     1.21584   -0.00290   -0.59399
 29 O    -0.00005    0.00080   -0.25573
 30 O     0.00001    0.00345    0.36284
 31 Ru   -0.00003    0.01451   -0.16276
 32 Ru    0.00015   -0.04834    0.22673
 33 O    -0.84999   -0.00146    0.01754
 34 O     0.85006   -0.00143    0.01775
 35 O    -0.00024   -0.01473   -0.14031
 36 O    -0.00009    0.00574   -0.02062
 37 Ru    0.00074    0.05398    0.01007
 38 Ru    0.00166   -0.00087    0.00382
 39 O    -0.00179    0.00369   -0.00797
 40 O     0.00230    0.00348   -0.00810
 41 O     0.00063   -0.01114   -0.00637
 42 O    -0.00110   -0.00193   -0.00490
 43 Ru    0.00285    0.01535   -0.02815
 44 Ru   -0.00339    0.04588   -0.00820
 45 O     0.05609    0.03402   -0.13474
 46 O    -0.05227    0.02565   -0.12706
 47 O    -0.00026   -0.00217    0.00188
 48 O     0.00000    0.02120    1.99782
 49 Ru    0.00004   -0.01339   -2.39768
 50 Ru   -0.00001    0.00728    1.49338
 51 O    -1.21464    0.00189   -0.59263
 52 O     1.21464    0.00188   -0.59264
 53 O    -0.00008    0.01725   -0.21537
 54 O     0.00001    0.01231    0.37068
 55 Ru   -0.00011   -0.01362   -0.17828
 56 Ru    0.00026    0.06652    0.20674
 57 O    -0.86961   -0.00440    0.04295
 58 O     0.86972   -0.00435    0.04321
 59 O    -0.00024    0.02451   -0.11603
 60 O     0.00004   -0.02497   -0.02298
 61 Ru   -0.00025    0.01392    0.03003
 62 Ru    0.00159   -0.00128    0.00141
 63 O     0.00047   -0.00264    0.00120
 64 O    -0.00070   -0.00263    0.00090
 65 O     0.00083   -0.01238    0.00215
 66 O    -0.00131    0.00131   -0.00029
 67 Ru    0.00087    0.00199    0.00120
 68 Ru   -0.00253    0.01363    0.00946
 69 O    -0.00234   -0.00580    0.00304
 70 O     0.00196   -0.00566    0.00342
 71 O    -0.00064   -0.00122   -0.00323
 72 N     0.00744   -0.23470   -0.23356
 73 N    -0.00964   -0.09609    0.33761

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.211722    1.877996   23.032537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227347    2.357199   24.031707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:59:58  -3.83   +inf  -528.834671    3      1      
iter:   2  13:03:13  -3.46  -2.91  -529.884067    3      1      
iter:   3  13:06:28  -3.69  -2.05  -528.820169    3      1      
iter:   4  13:09:44  -4.25  -2.99  -528.802339    3      1      
iter:   5  13:12:59  -4.86  -3.88  -528.801197    3      1      
iter:   6  13:16:13  -5.16  -3.87  -528.800308    3      1      
iter:   7  13:19:28  -5.20  -3.87  -528.799595    3      1      
iter:   8  13:22:43  -5.21  -3.72  -528.812417    3      1      
iter:   9  13:25:56  -5.27  -3.19  -528.799974    3      1      
iter:  10  13:29:05  -5.61  -3.79  -528.800326    3      1      
iter:  11  13:32:21  -6.18  -4.07  -528.800273    2      1      
iter:  12  13:35:36  -6.40  -4.15  -528.800637    2      1      
iter:  13  13:38:51  -6.69  -4.53  -528.800727    2      1      
iter:  14  13:42:07  -6.48  -4.62  -528.800365    2      1      
iter:  15  13:45:23  -6.33  -4.31  -528.801173    2      1      
iter:  16  13:48:39  -6.81  -4.31  -528.800758    2      1      
iter:  17  13:51:54  -7.38  -4.80  -528.800713    2      1      
iter:  18  13:55:10  -7.57  -4.89  -528.800693    2      1      

Converged after 18 iterations.

Dipole moment: (-54.111710, -37.697656, 0.275584) |e|*Ang

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

Kinetic:       +328.070068
Potential:     -494.050674
External:        +0.000000
XC:            -378.065579
Entropy (-ST):   -1.822432
Local:          +16.156708
--------------------------
Free energy:   -529.711909
Extrapolated:  -528.800693

Fermi level: -5.59007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62786    0.13186
  0   340     -5.57918    0.10506
  0   341     -5.57441    0.10243
  0   342     -5.55876    0.09386

  1   339     -5.70254    0.33549
  1   340     -5.62107    0.25638
  1   341     -5.60140    0.23479
  1   342     -5.56441    0.19386



Forces in eV/Ang:
  0 O    -0.00004   -0.01804    2.00306
  1 Ru    0.00009   -0.00792   -2.37317
  2 Ru   -0.00003   -0.00951    1.49174
  3 O    -1.16003    0.00101   -0.56779
  4 O     1.16002    0.00101   -0.56780
  5 O    -0.00004   -0.01749   -0.17725
  6 O     0.00003   -0.01648    0.36826
  7 Ru   -0.00004   -0.00025   -0.13241
  8 Ru    0.00011   -0.02314    0.19797
  9 O    -0.78795    0.00252    0.06653
 10 O     0.78804    0.00244    0.06679
 11 O    -0.00035   -0.01265   -0.10136
 12 O     0.00055   -0.00679   -0.02707
 13 Ru    0.00047   -0.03586    0.00188
 14 Ru    0.00144    0.00123    0.01901
 15 O    -0.00062   -0.00218   -0.00558
 16 O     0.00129   -0.00211   -0.00530
 17 O    -0.00014   -0.05739    0.03764
 18 O    -0.00148   -0.00038   -0.00641
 19 Ru    0.00239   -0.01861   -0.00927
 20 Ru   -0.00816    0.11912   -0.06603
 21 O    -0.05840    0.06247    0.04780
 22 O     0.06108    0.06811    0.05053
 23 O     0.00182   -0.00745    0.01694
 24 O    -0.00001   -0.00203    1.97943
 25 Ru    0.00008    0.02090   -2.40156
 26 Ru   -0.00001    0.00205    1.51769
 27 O    -1.21617   -0.00287   -0.59408
 28 O     1.21616   -0.00287   -0.59409
 29 O    -0.00006    0.00089   -0.25558
 30 O     0.00001    0.00345    0.36275
 31 Ru   -0.00005    0.01449   -0.16327
 32 Ru    0.00021   -0.04849    0.22609
 33 O    -0.84996   -0.00149    0.01763
 34 O     0.85003   -0.00145    0.01786
 35 O    -0.00022   -0.01475   -0.14040
 36 O    -0.00010    0.00527   -0.02060
 37 Ru    0.00056    0.05600    0.01036
 38 Ru    0.00160   -0.00094    0.00407
 39 O    -0.00191    0.00378   -0.00803
 40 O     0.00246    0.00351   -0.00814
 41 O     0.00065   -0.01118   -0.00696
 42 O    -0.00112   -0.00209   -0.00464
 43 Ru    0.00267    0.01613   -0.03238
 44 Ru   -0.00335    0.04849   -0.00803
 45 O     0.05256    0.02891   -0.12907
 46 O    -0.04941    0.02244   -0.12387
 47 O    -0.00009   -0.00250    0.00428
 48 O    -0.00000    0.02117    1.99749
 49 Ru    0.00003   -0.01334   -2.39747
 50 Ru   -0.00001    0.00724    1.49367
 51 O    -1.21497    0.00192   -0.59269
 52 O     1.21498    0.00191   -0.59270
 53 O    -0.00010    0.01717   -0.21522
 54 O     0.00001    0.01231    0.37057
 55 Ru   -0.00006   -0.01361   -0.17879
 56 Ru    0.00031    0.06663    0.20617
 57 O    -0.86963   -0.00441    0.04307
 58 O     0.86967   -0.00436    0.04332
 59 O    -0.00022    0.02454   -0.11610
 60 O     0.00006   -0.02494   -0.02300
 61 Ru   -0.00014    0.01368    0.03035
 62 Ru    0.00153   -0.00129    0.00158
 63 O     0.00039   -0.00267    0.00104
 64 O    -0.00063   -0.00266    0.00074
 65 O     0.00089   -0.01213    0.00131
 66 O    -0.00136    0.00136   -0.00003
 67 Ru    0.00068    0.00217   -0.00159
 68 Ru   -0.00265    0.01183    0.01101
 69 O    -0.00177   -0.00580    0.00345
 70 O     0.00152   -0.00568    0.00384
 71 O    -0.00053   -0.00121   -0.00153
 72 N     0.00836   -0.45603   -0.67670
 73 N    -0.02517    0.10702    0.76006

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.211781    1.878978   23.034819    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229284    2.358281   24.034355    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:31  -4.41   +inf  -528.803072    3      1      
iter:   2  14:31:37  -4.86  -3.69  -528.816513    3      1      
iter:   3  14:34:51  -5.00  -2.85  -528.801293    2      1      
iter:   4  14:38:03  -5.53  -3.98  -528.800823    2      1      
iter:   5  14:41:18  -6.05  -4.22  -528.801165    3      1      
iter:   6  14:44:33  -6.01  -4.30  -528.801091    3      1      
iter:   7  14:47:48  -6.36  -4.39  -528.801028    2      1      
iter:   8  14:51:03  -6.68  -4.46  -528.800334    2      1      
iter:   9  14:54:18  -7.05  -4.23  -528.801152    2      1      
iter:  10  14:57:33  -7.35  -4.34  -528.800696    2      1      
iter:  11  15:00:48  -7.94  -4.95  -528.800837    2      1      

Converged after 11 iterations.

Dipole moment: (-54.111793, -37.698950, 0.277207) |e|*Ang

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

Kinetic:       +327.964499
Potential:     -493.972540
External:        +0.000000
XC:            -378.038499
Entropy (-ST):   -1.822197
Local:          +16.156802
--------------------------
Free energy:   -529.711935
Extrapolated:  -528.800837

Fermi level: -5.58855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62624    0.13181
  0   340     -5.57786    0.10518
  0   341     -5.57306    0.10252
  0   342     -5.55713    0.09380

  1   339     -5.70104    0.33551
  1   340     -5.61963    0.25649
  1   341     -5.59987    0.23479
  1   342     -5.56315    0.19415



Forces in eV/Ang:
  0 O    -0.00004   -0.01772    2.00349
  1 Ru    0.00009   -0.00714   -2.37272
  2 Ru   -0.00003   -0.00917    1.49144
  3 O    -1.15966    0.00134   -0.56748
  4 O     1.15964    0.00135   -0.56749
  5 O    -0.00004   -0.01727   -0.17750
  6 O     0.00003   -0.01639    0.36823
  7 Ru   -0.00004    0.00018   -0.13199
  8 Ru    0.00013   -0.02303    0.19801
  9 O    -0.78785    0.00268    0.06662
 10 O     0.78793    0.00260    0.06689
 11 O    -0.00035   -0.01264   -0.10130
 12 O     0.00053   -0.00674   -0.02664
 13 Ru    0.00041   -0.03715    0.00296
 14 Ru    0.00147    0.00117    0.02010
 15 O    -0.00062   -0.00218   -0.00469
 16 O     0.00130   -0.00212   -0.00442
 17 O     0.00059   -0.05798    0.04577
 18 O    -0.00146   -0.00045   -0.00680
 19 Ru    0.00263   -0.01918   -0.00734
 20 Ru   -0.01115    0.12490   -0.05957
 21 O    -0.05878    0.06220    0.04758
 22 O     0.06141    0.06809    0.05047
 23 O     0.00251   -0.00744    0.01908
 24 O    -0.00001   -0.00271    1.97992
 25 Ru    0.00009    0.02048   -2.40153
 26 Ru   -0.00001    0.00131    1.51730
 27 O    -1.21576   -0.00306   -0.59374
 28 O     1.21575   -0.00306   -0.59375
 29 O    -0.00007    0.00043   -0.25576
 30 O     0.00001    0.00322    0.36296
 31 Ru   -0.00005    0.01424   -0.16299
 32 Ru    0.00021   -0.04888    0.22626
 33 O    -0.84986   -0.00160    0.01763
 34 O     0.84994   -0.00156    0.01787
 35 O    -0.00022   -0.01477   -0.14026
 36 O    -0.00008    0.00471   -0.02018
 37 Ru    0.00055    0.05727    0.01155
 38 Ru    0.00159   -0.00098    0.00522
 39 O    -0.00191    0.00375   -0.00716
 40 O     0.00247    0.00350   -0.00728
 41 O     0.00066   -0.01107   -0.00553
 42 O    -0.00111   -0.00203   -0.00501
 43 Ru    0.00287    0.01621   -0.02989
 44 Ru   -0.00335    0.04793   -0.00789
 45 O     0.05187    0.02898   -0.12842
 46 O    -0.04870    0.02221   -0.12265
 47 O     0.00000   -0.00199    0.00492
 48 O    -0.00000    0.02150    1.99803
 49 Ru    0.00002   -0.01370   -2.39650
 50 Ru   -0.00001    0.00764    1.49317
 51 O    -1.21462    0.00175   -0.59242
 52 O     1.21463    0.00174   -0.59243
 53 O    -0.00011    0.01741   -0.21533
 54 O     0.00001    0.01242    0.37101
 55 Ru   -0.00005   -0.01378   -0.17821
 56 Ru    0.00032    0.06691    0.20646
 57 O    -0.86950   -0.00447    0.04327
 58 O     0.86954   -0.00441    0.04351
 59 O    -0.00022    0.02455   -0.11588
 60 O     0.00009   -0.02452   -0.02258
 61 Ru   -0.00012    0.01374    0.03188
 62 Ru    0.00152   -0.00120    0.00280
 63 O     0.00039   -0.00265    0.00184
 64 O    -0.00064   -0.00263    0.00153
 65 O     0.00090   -0.01209    0.00275
 66 O    -0.00136    0.00141   -0.00040
 67 Ru    0.00067    0.00259    0.00076
 68 Ru   -0.00268    0.01168    0.00930
 69 O    -0.00178   -0.00569    0.00242
 70 O     0.00153   -0.00558    0.00284
 71 O    -0.00047   -0.00160   -0.00136
 72 N     0.01646   -0.44524   -0.64926
 73 N    -0.01166    0.06154    0.67656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.213853    1.878225   23.034644    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229837    2.360032   24.036544    ( 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  15:44:37  -4.09   +inf  -528.889932    3      1      
iter:   2  15:47:52  -2.77  -2.57  -534.659828    3      1      
iter:   3  15:51:06  -3.02  -1.73  -528.812852    3      1      
iter:   4  15:54:21  -3.99  -3.20  -528.813858    3      1      
iter:   5  15:57:36  -4.40  -3.24  -528.807252    3      1      
iter:   6  16:00:51  -4.85  -3.52  -528.805221    3      1      
iter:   7  16:04:06  -5.17  -3.79  -528.803922    3      1      
iter:   8  16:07:20  -5.19  -3.88  -528.802512    3      1      
iter:   9  16:10:32  -5.51  -4.25  -528.801768    2      1      
iter:  10  16:13:48  -6.32  -4.24  -528.803609    2      1      
iter:  11  16:17:03  -6.31  -3.83  -528.802448    2      1      
iter:  12  16:20:18  -6.33  -4.19  -528.802151    2      1      
iter:  13  16:23:33  -6.66  -4.47  -528.802358    2      1      
iter:  14  16:26:41  -6.83  -4.50  -528.802162    2      1      
iter:  15  16:29:56  -6.91  -4.73  -528.802013    2      1      
iter:  16  16:33:11  -7.19  -4.61  -528.802507    2      1      
iter:  17  16:36:26  -6.90  -4.38  -528.801955    2      1      
iter:  18  16:39:39  -7.14  -4.49  -528.801946    2      1      
iter:  19  16:42:54  -7.46  -4.59  -528.802094    2      1      

Converged after 19 iterations.

Dipole moment: (-54.111569, -37.695656, 0.273823) |e|*Ang

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

Kinetic:       +327.465532
Potential:     -493.572147
External:        +0.000000
XC:            -377.936987
Entropy (-ST):   -1.822449
Local:          +16.152733
--------------------------
Free energy:   -529.713318
Extrapolated:  -528.802094

Fermi level: -5.59164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.62942    0.13186
  0   340     -5.58078    0.10508
  0   341     -5.57599    0.10244
  0   342     -5.56042    0.09391

  1   339     -5.70417    0.33554
  1   340     -5.62255    0.25629
  1   341     -5.60301    0.23485
  1   342     -5.56601    0.19390



Forces in eV/Ang:
  0 O    -0.00004   -0.01825    2.00291
  1 Ru    0.00008   -0.00801   -2.37382
  2 Ru   -0.00002   -0.00975    1.49267
  3 O    -1.16000    0.00097   -0.56730
  4 O     1.15999    0.00097   -0.56732
  5 O    -0.00003   -0.01768   -0.17751
  6 O     0.00003   -0.01655    0.36822
  7 Ru   -0.00003   -0.00030   -0.13245
  8 Ru    0.00007   -0.02333    0.19784
  9 O    -0.78801    0.00250    0.06643
 10 O     0.78810    0.00243    0.06668
 11 O    -0.00034   -0.01267   -0.10141
 12 O     0.00055   -0.00686   -0.02676
 13 Ru    0.00070   -0.03792    0.00156
 14 Ru    0.00146    0.00112    0.01950
 15 O    -0.00063   -0.00212   -0.00464
 16 O     0.00127   -0.00208   -0.00440
 17 O    -0.00150   -0.05596    0.04315
 18 O    -0.00153   -0.00042   -0.00656
 19 Ru    0.00269   -0.01841   -0.01118
 20 Ru   -0.00386    0.12261   -0.05080
 21 O    -0.05812    0.06144    0.04087
 22 O     0.06086    0.06821    0.04519
 23 O     0.00235   -0.00788    0.01332
 24 O    -0.00001   -0.00197    1.97930
 25 Ru    0.00007    0.02076   -2.40193
 26 Ru   -0.00000    0.00213    1.51856
 27 O    -1.21617   -0.00294   -0.59361
 28 O     1.21616   -0.00294   -0.59362
 29 O    -0.00005    0.00099   -0.25583
 30 O     0.00001    0.00349    0.36278
 31 Ru   -0.00004    0.01435   -0.16328
 32 Ru    0.00017   -0.04850    0.22604
 33 O    -0.85001   -0.00154    0.01755
 34 O     0.85008   -0.00150    0.01777
 35 O    -0.00023   -0.01477   -0.14042
 36 O    -0.00011    0.00518   -0.02079
 37 Ru    0.00077    0.05734    0.01018
 38 Ru    0.00164   -0.00108    0.00436
 39 O    -0.00186    0.00364   -0.00703
 40 O     0.00239    0.00342   -0.00716
 41 O     0.00063   -0.01115   -0.00512
 42 O    -0.00114   -0.00259   -0.00458
 43 Ru    0.00314    0.01549   -0.03342
 44 Ru   -0.00340    0.04585   -0.00949
 45 O     0.05333    0.03037   -0.13611
 46 O    -0.04952    0.02194   -0.12794
 47 O    -0.00024   -0.00163    0.00019
 48 O     0.00000    0.02130    1.99731
 49 Ru    0.00003   -0.01312   -2.39792
 50 Ru   -0.00001    0.00740    1.49463
 51 O    -1.21494    0.00202   -0.59223
 52 O     1.21495    0.00201   -0.59225
 53 O    -0.00009    0.01726   -0.21550
 54 O     0.00001    0.01234    0.37048
 55 Ru   -0.00009   -0.01341   -0.17884
 56 Ru    0.00028    0.06681    0.20600
 57 O    -0.86966   -0.00434    0.04300
 58 O     0.86973   -0.00429    0.04325
 59 O    -0.00023    0.02458   -0.11613
 60 O     0.00004   -0.02454   -0.02320
 61 Ru   -0.00019    0.01391    0.03071
 62 Ru    0.00157   -0.00103    0.00183
 63 O     0.00046   -0.00262    0.00180
 64 O    -0.00070   -0.00260    0.00149
 65 O     0.00085   -0.01212    0.00307
 66 O    -0.00137    0.00191   -0.00001
 67 Ru    0.00079    0.00255   -0.00473
 68 Ru   -0.00258    0.01275    0.00628
 69 O    -0.00160   -0.00560   -0.00068
 70 O     0.00129   -0.00546   -0.00028
 71 O    -0.00060   -0.00146   -0.00540
 72 N     0.00169   -0.25058   -0.27133
 73 N    -0.03270   -0.13108    0.29106

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.216835    1.876550   23.033347    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227317    2.361218   24.036901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:01:22  -4.06   +inf  -528.804941    3      1      
iter:   2  17:04:36  -4.44  -3.35  -528.831526    3      1      
iter:   3  17:07:49  -4.60  -2.95  -528.810502    3      1      
iter:   4  17:11:04  -4.94  -2.97  -528.804161    3      1      
iter:   5  17:14:19  -5.42  -3.84  -528.804000    3      1      
iter:   6  17:17:35  -5.27  -3.85  -528.804074    3      1      
iter:   7  17:20:51  -5.44  -3.80  -528.803694    3      1      
iter:   8  17:24:02  -5.85  -3.90  -528.803023    2      1      
iter:   9  17:27:13  -6.01  -4.13  -528.801434    2      1      
iter:  10  17:30:28  -6.45  -3.74  -528.802590    2      1      
iter:  11  17:33:43  -7.01  -4.53  -528.802641    2      1      
iter:  12  17:36:58  -6.83  -4.50  -528.802233    2      1      
iter:  13  17:40:12  -6.67  -4.49  -528.802293    2      1      
iter:  14  17:43:28  -7.00  -4.66  -528.802394    2      1      
iter:  15  17:46:43  -7.40  -5.00  -528.802348    2      1      

Converged after 15 iterations.

Dipole moment: (-54.111172, -37.693397, 0.271282) |e|*Ang

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

Kinetic:       +327.060833
Potential:     -493.247746
External:        +0.000000
XC:            -377.856089
Entropy (-ST):   -1.822561
Local:          +16.151934
--------------------------
Free energy:   -529.713629
Extrapolated:  -528.802348

Fermi level: -5.59411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63198    0.13190
  0   340     -5.58327    0.10509
  0   341     -5.57841    0.10240
  0   342     -5.56292    0.09392

  1   339     -5.70671    0.33559
  1   340     -5.62488    0.25614
  1   341     -5.60554    0.23490
  1   342     -5.56840    0.19381



Forces in eV/Ang:
  0 O    -0.00005   -0.01775    2.00266
  1 Ru    0.00004   -0.00730   -2.37478
  2 Ru   -0.00002   -0.00914    1.49264
  3 O    -1.16013    0.00129   -0.56744
  4 O     1.16013    0.00129   -0.56745
  5 O     0.00000   -0.01728   -0.17740
  6 O     0.00001   -0.01641    0.36755
  7 Ru   -0.00002    0.00010   -0.13276
  8 Ru   -0.00003   -0.02305    0.19715
  9 O    -0.78791    0.00260    0.06605
 10 O     0.78798    0.00254    0.06629
 11 O    -0.00033   -0.01262   -0.10130
 12 O     0.00059   -0.00672   -0.02656
 13 Ru    0.00113   -0.03845    0.00176
 14 Ru    0.00146    0.00132    0.01927
 15 O    -0.00060   -0.00202   -0.00484
 16 O     0.00116   -0.00204   -0.00463
 17 O    -0.00521   -0.05272    0.04006
 18 O    -0.00154   -0.00024   -0.00658
 19 Ru    0.00265   -0.01764   -0.01029
 20 Ru    0.01015    0.11549   -0.04059
 21 O    -0.05671    0.05889    0.03710
 22 O     0.05956    0.06711    0.04377
 23 O     0.00249   -0.00780    0.01161
 24 O     0.00000   -0.00257    1.97907
 25 Ru    0.00004    0.02070   -2.40364
 26 Ru   -0.00000    0.00144    1.51856
 27 O    -1.21620   -0.00298   -0.59369
 28 O     1.21621   -0.00297   -0.59370
 29 O    -0.00003    0.00050   -0.25567
 30 O     0.00001    0.00331    0.36219
 31 Ru   -0.00003    0.01435   -0.16374
 32 Ru    0.00010   -0.04872    0.22551
 33 O    -0.84988   -0.00151    0.01710
 34 O     0.84994   -0.00149    0.01730
 35 O    -0.00026   -0.01480   -0.14024
 36 O    -0.00012    0.00536   -0.02090
 37 Ru    0.00107    0.05708    0.01018
 38 Ru    0.00172   -0.00113    0.00419
 39 O    -0.00177    0.00359   -0.00723
 40 O     0.00223    0.00342   -0.00738
 41 O     0.00059   -0.01118   -0.00474
 42 O    -0.00112   -0.00261   -0.00456
 43 Ru    0.00345    0.01519   -0.03196
 44 Ru   -0.00345    0.04467   -0.00943
 45 O     0.05492    0.03350   -0.13995
 46 O    -0.05014    0.02225   -0.12772
 47 O    -0.00045   -0.00152   -0.00066
 48 O     0.00001    0.02137    1.99721
 49 Ru    0.00004   -0.01374   -2.39881
 50 Ru   -0.00001    0.00749    1.49445
 51 O    -1.21508    0.00172   -0.59235
 52 O     1.21509    0.00171   -0.59237
 53 O    -0.00006    0.01734   -0.21526
 54 O     0.00001    0.01235    0.37023
 55 Ru   -0.00015   -0.01381   -0.17906
 56 Ru    0.00021    0.06675    0.20555
 57 O    -0.86949   -0.00448    0.04264
 58 O     0.86965   -0.00443    0.04290
 59 O    -0.00025    0.02453   -0.11591
 60 O     0.00001   -0.02434   -0.02320
 61 Ru   -0.00033    0.01380    0.03087
 62 Ru    0.00166   -0.00114    0.00162
 63 O     0.00052   -0.00270    0.00157
 64 O    -0.00075   -0.00269    0.00127
 65 O     0.00077   -0.01238    0.00358
 66 O    -0.00132    0.00174    0.00002
 67 Ru    0.00105    0.00210   -0.00384
 68 Ru   -0.00241    0.01350    0.00634
 69 O    -0.00176   -0.00579   -0.00095
 70 O     0.00128   -0.00563   -0.00054
 71 O    -0.00075   -0.00159   -0.00587
 72 N    -0.00845   -0.09357    0.00891
 73 N    -0.00798   -0.27663   -0.00694

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.220968    1.874379   23.031647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223103    2.362208   24.036248    ( 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  18:14:39  -3.78   +inf  -528.843589    3      1      
iter:   2  18:17:47  -3.32  -2.84  -530.453830    3      1      
iter:   3  18:21:01  -3.57  -1.96  -528.812460    3      1      
iter:   4  18:24:15  -4.28  -3.21  -528.803240    3      1      
iter:   5  18:27:30  -4.90  -3.80  -528.803369    3      1      
iter:   6  18:30:44  -5.29  -3.95  -528.802790    3      1      
iter:   7  18:33:59  -5.26  -4.11  -528.803073    3      1      
iter:   8  18:37:12  -5.84  -3.92  -528.802146    2      1      
iter:   9  18:40:26  -5.96  -4.28  -528.802501    2      1      
iter:  10  18:43:40  -6.26  -4.16  -528.801893    2      1      
iter:  11  18:46:55  -6.89  -4.60  -528.802047    2      1      
iter:  12  18:50:10  -6.78  -4.55  -528.801586    2      1      
iter:  13  18:53:28  -7.01  -4.35  -528.802043    2      1      
iter:  14  18:57:02  -6.76  -4.62  -528.801616    1      1      
iter:  15  19:00:35  -7.38  -4.50  -528.801796    2      1      
iter:  16  19:04:08  -7.54  -4.93  -528.801770    2      1      

Converged after 16 iterations.

Dipole moment: (-54.110664, -37.690921, 0.267504) |e|*Ang

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

Kinetic:       +326.714463
Potential:     -492.966916
External:        +0.000000
XC:            -377.790160
Entropy (-ST):   -1.822529
Local:          +16.152108
--------------------------
Free energy:   -529.713035
Extrapolated:  -528.801770

Fermi level: -5.59722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63525    0.13199
  0   340     -5.58637    0.10509
  0   341     -5.58149    0.10239
  0   342     -5.56591    0.09386

  1   339     -5.70972    0.33551
  1   340     -5.62808    0.25625
  1   341     -5.60865    0.23490
  1   342     -5.57153    0.19383



Forces in eV/Ang:
  0 O    -0.00005   -0.01797    2.00343
  1 Ru   -0.00001   -0.00755   -2.37390
  2 Ru   -0.00000   -0.00937    1.49360
  3 O    -1.16027    0.00116   -0.56719
  4 O     1.16029    0.00116   -0.56720
  5 O     0.00004   -0.01743   -0.17745
  6 O     0.00000   -0.01645    0.36771
  7 Ru   -0.00001   -0.00005   -0.13304
  8 Ru   -0.00018   -0.02319    0.19711
  9 O    -0.78792    0.00255    0.06592
 10 O     0.78798    0.00250    0.06613
 11 O    -0.00030   -0.01268   -0.10153
 12 O     0.00064   -0.00672   -0.02647
 13 Ru    0.00167   -0.03864    0.00155
 14 Ru    0.00145    0.00128    0.01933
 15 O    -0.00080   -0.00200   -0.00496
 16 O     0.00121   -0.00210   -0.00478
 17 O    -0.01020   -0.04921    0.03565
 18 O    -0.00158   -0.00026   -0.00684
 19 Ru    0.00261   -0.01710   -0.00871
 20 Ru    0.02910    0.10697   -0.03381
 21 O    -0.05533    0.05596    0.03328
 22 O     0.05840    0.06614    0.04304
 23 O     0.00257   -0.00790    0.00893
 24 O     0.00002   -0.00233    1.97983
 25 Ru   -0.00001    0.02073   -2.40247
 26 Ru   -0.00000    0.00170    1.51952
 27 O    -1.21641   -0.00298   -0.59348
 28 O     1.21643   -0.00297   -0.59348
 29 O     0.00000    0.00067   -0.25573
 30 O     0.00002    0.00338    0.36233
 31 Ru   -0.00000    0.01438   -0.16393
 32 Ru   -0.00001   -0.04853    0.22556
 33 O    -0.84990   -0.00149    0.01700
 34 O     0.84994   -0.00149    0.01717
 35 O    -0.00029   -0.01477   -0.14049
 36 O    -0.00009    0.00565   -0.02086
 37 Ru    0.00144    0.05596    0.00989
 38 Ru    0.00183   -0.00107    0.00429
 39 O    -0.00186    0.00350   -0.00732
 40 O     0.00220    0.00342   -0.00750
 41 O     0.00056   -0.01112   -0.00487
 42 O    -0.00109   -0.00249   -0.00481
 43 Ru    0.00394    0.01488   -0.02999
 44 Ru   -0.00354    0.04331   -0.00965
 45 O     0.05633    0.03680   -0.14414
 46 O    -0.05002    0.02155   -0.12653
 47 O    -0.00078   -0.00129   -0.00202
 48 O     0.00002    0.02135    1.99792
 49 Ru    0.00006   -0.01353   -2.39799
 50 Ru   -0.00001    0.00745    1.49546
 51 O    -1.21524    0.00186   -0.59211
 52 O     1.21524    0.00185   -0.59212
 53 O    -0.00002    0.01735   -0.21534
 54 O     0.00001    0.01233    0.37021
 55 Ru   -0.00025   -0.01368   -0.17937
 56 Ru    0.00011    0.06669    0.20547
 57 O    -0.86943   -0.00443    0.04245
 58 O     0.86970   -0.00438    0.04273
 59 O    -0.00029    0.02455   -0.11618
 60 O     0.00001   -0.02406   -0.02313
 61 Ru   -0.00054    0.01399    0.03059
 62 Ru    0.00178   -0.00111    0.00167
 63 O     0.00045   -0.00265    0.00152
 64 O    -0.00066   -0.00265    0.00122
 65 O     0.00068   -0.01257    0.00368
 66 O    -0.00124    0.00162   -0.00021
 67 Ru    0.00143    0.00190   -0.00244
 68 Ru   -0.00218    0.01438    0.00548
 69 O    -0.00210   -0.00580   -0.00127
 70 O     0.00138   -0.00562   -0.00086
 71 O    -0.00098   -0.00164   -0.00671
 72 N    -0.04917    0.05818    0.25634
 73 N     0.03417   -0.39600   -0.27616

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.221945    1.874010   23.031394    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221648    2.361904   24.034875    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:11  -4.53   +inf  -528.870825    3      1      
iter:   2  19:22:44  -3.07  -2.72  -532.094805    3      1      
iter:   3  19:26:19  -3.33  -1.82  -528.809189    3      1      
iter:   4  19:29:54  -4.09  -3.17  -528.803639    3      1      
iter:   5  19:33:27  -4.79  -3.90  -528.802217    3      1      
iter:   6  19:36:58  -5.19  -4.03  -528.802348    2      1      
iter:   7  19:40:22  -5.49  -4.21  -528.801976    3      1      
iter:   8  19:43:56  -5.71  -4.34  -528.802344    2      1      
iter:   9  19:47:28  -6.39  -4.42  -528.801925    2      1      
iter:  10  19:51:01  -6.72  -4.49  -528.802068    2      1      
iter:  11  19:54:34  -6.91  -4.71  -528.802046    2      1      
iter:  12  19:58:10  -7.23  -4.79  -528.802100    2      1      
iter:  13  20:01:42  -7.53  -4.96  -528.801983    2      1      

Converged after 13 iterations.

Dipole moment: (-54.110596, -37.690788, 0.267757) |e|*Ang

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

Kinetic:       +326.902996
Potential:     -493.120512
External:        +0.000000
XC:            -377.826716
Entropy (-ST):   -1.822581
Local:          +16.153540
--------------------------
Free energy:   -529.713273
Extrapolated:  -528.801983

Fermi level: -5.59727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63522    0.13194
  0   340     -5.58630    0.10502
  0   341     -5.58140    0.10231
  0   342     -5.56608    0.09392

  1   339     -5.70979    0.33554
  1   340     -5.62805    0.25615
  1   341     -5.60866    0.23486
  1   342     -5.57137    0.19360



Forces in eV/Ang:
  0 O    -0.00005   -0.01788    2.00285
  1 Ru   -0.00002   -0.00738   -2.37418
  2 Ru    0.00000   -0.00927    1.49284
  3 O    -1.16066    0.00123   -0.56760
  4 O     1.16068    0.00123   -0.56761
  5 O     0.00006   -0.01737   -0.17710
  6 O    -0.00001   -0.01645    0.36763
  7 Ru   -0.00001    0.00007   -0.13291
  8 Ru   -0.00021   -0.02310    0.19721
  9 O    -0.78808    0.00257    0.06611
 10 O     0.78815    0.00253    0.06632
 11 O    -0.00031   -0.01263   -0.10117
 12 O     0.00068   -0.00668   -0.02653
 13 Ru    0.00185   -0.03797    0.00213
 14 Ru    0.00140    0.00133    0.01899
 15 O    -0.00074   -0.00199   -0.00537
 16 O     0.00110   -0.00209   -0.00522
 17 O    -0.01209   -0.04888    0.03480
 18 O    -0.00152   -0.00029   -0.00624
 19 Ru    0.00243   -0.01684   -0.01003
 20 Ru    0.03607    0.10289   -0.03930
 21 O    -0.05571    0.05659    0.03525
 22 O     0.05864    0.06676    0.04537
 23 O     0.00213   -0.00787    0.00751
 24 O     0.00002   -0.00250    1.97931
 25 Ru   -0.00002    0.02065   -2.40288
 26 Ru   -0.00000    0.00151    1.51877
 27 O    -1.21676   -0.00301   -0.59387
 28 O     1.21678   -0.00301   -0.59387
 29 O     0.00002    0.00053   -0.25537
 30 O     0.00002    0.00336    0.36233
 31 Ru   -0.00000    0.01433   -0.16381
 32 Ru   -0.00003   -0.04859    0.22567
 33 O    -0.85005   -0.00149    0.01715
 34 O     0.85010   -0.00149    0.01731
 35 O    -0.00031   -0.01478   -0.14019
 36 O    -0.00016    0.00573   -0.02093
 37 Ru    0.00157    0.05534    0.01035
 38 Ru    0.00186   -0.00098    0.00407
 39 O    -0.00177    0.00351   -0.00779
 40 O     0.00207    0.00342   -0.00798
 41 O     0.00052   -0.01112   -0.00576
 42 O    -0.00107   -0.00227   -0.00431
 43 Ru    0.00396    0.01501   -0.03221
 44 Ru   -0.00364    0.04431   -0.00865
 45 O     0.05585    0.03621   -0.14294
 46 O    -0.04963    0.02079   -0.12452
 47 O    -0.00073   -0.00148   -0.00247
 48 O     0.00002    0.02144    1.99744
 49 Ru    0.00007   -0.01361   -2.39812
 50 Ru   -0.00001    0.00754    1.49471
 51 O    -1.21563    0.00182   -0.59252
 52 O     1.21563    0.00181   -0.59254
 53 O    -0.00001    0.01742   -0.21494
 54 O     0.00001    0.01236    0.37028
 55 Ru   -0.00028   -0.01376   -0.17921
 56 Ru    0.00009    0.06667    0.20555
 57 O    -0.86959   -0.00446    0.04263
 58 O     0.86988   -0.00441    0.04292
 59 O    -0.00030    0.02451   -0.11591
 60 O    -0.00008   -0.02411   -0.02315
 61 Ru   -0.00058    0.01391    0.03088
 62 Ru    0.00181   -0.00126    0.00147
 63 O     0.00046   -0.00267    0.00116
 64 O    -0.00066   -0.00267    0.00087
 65 O     0.00064   -0.01267    0.00293
 66 O    -0.00121    0.00142    0.00019
 67 Ru    0.00153    0.00164   -0.00364
 68 Ru   -0.00215    0.01419    0.00853
 69 O    -0.00197   -0.00582    0.00097
 70 O     0.00124   -0.00567    0.00139
 71 O    -0.00099   -0.00159   -0.00683
 72 N    -0.04769    0.02265    0.16944
 73 N     0.03689   -0.33135   -0.17027

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.224179    1.873327   23.030706    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218372    2.361219   24.031498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:16:32  -3.84   +inf  -529.057705    3      1      
iter:   2  20:20:05  -2.44  -2.42  -541.974288    4      1      
iter:   3  20:23:38  -2.74  -1.55  -528.882324    4      1      
iter:   4  20:27:12  -3.38  -2.63  -528.808724    3      1      
iter:   5  20:30:46  -4.14  -3.11  -528.803223    3      1      
iter:   6  20:34:19  -4.44  -3.32  -528.802876    2      1      
iter:   7  20:37:47  -4.85  -3.75  -528.802258    3      1      
iter:   8  20:41:10  -5.12  -3.89  -528.801797    3      1      
iter:   9  20:44:42  -5.39  -4.01  -528.801977    2      1      
iter:  10  20:48:15  -5.97  -4.37  -528.802136    2      1      
iter:  11  20:51:46  -6.37  -4.33  -528.801565    2      1      
iter:  12  20:55:19  -6.53  -4.03  -528.802000    2      1      
iter:  13  20:58:52  -6.60  -4.50  -528.802228    2      1      
iter:  14  21:02:25  -7.10  -4.60  -528.801926    2      1      
iter:  15  21:05:57  -6.95  -4.49  -528.802079    2      1      
iter:  16  21:09:30  -7.04  -4.72  -528.802382    2      1      
iter:  17  21:13:03  -7.19  -4.38  -528.802091    2      1      
iter:  18  21:16:33  -7.45  -4.94  -528.802057    2      1      

Converged after 18 iterations.

Dipole moment: (-54.110095, -37.693503, 0.269549) |e|*Ang

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

Kinetic:       +327.224585
Potential:     -493.364096
External:        +0.000000
XC:            -377.904508
Entropy (-ST):   -1.822376
Local:          +16.153151
--------------------------
Free energy:   -529.713245
Extrapolated:  -528.802057

Fermi level: -5.59526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63330    0.13199
  0   340     -5.58443    0.10510
  0   341     -5.57959    0.10242
  0   342     -5.56382    0.09378

  1   339     -5.70767    0.33544
  1   340     -5.62632    0.25645
  1   341     -5.60664    0.23485
  1   342     -5.56968    0.19395



Forces in eV/Ang:
  0 O    -0.00006   -0.01790    2.00410
  1 Ru   -0.00005   -0.00759   -2.37280
  2 Ru    0.00001   -0.00931    1.49250
  3 O    -1.16001    0.00114   -0.56760
  4 O     1.16004    0.00114   -0.56761
  5 O     0.00008   -0.01740   -0.17753
  6 O    -0.00001   -0.01643    0.36838
  7 Ru    0.00000   -0.00013   -0.13235
  8 Ru   -0.00030   -0.02318    0.19770
  9 O    -0.78807    0.00250    0.06623
 10 O     0.78813    0.00246    0.06641
 11 O    -0.00030   -0.01269   -0.10151
 12 O     0.00070   -0.00668   -0.02657
 13 Ru    0.00212   -0.03773    0.00198
 14 Ru    0.00141    0.00115    0.01906
 15 O    -0.00102   -0.00213   -0.00566
 16 O     0.00130   -0.00229   -0.00552
 17 O    -0.01471   -0.04825    0.03129
 18 O    -0.00157   -0.00045   -0.00670
 19 Ru    0.00240   -0.01781   -0.00524
 20 Ru    0.04656    0.09745   -0.05128
 21 O    -0.05569    0.05568    0.03792
 22 O     0.05884    0.06695    0.04971
 23 O     0.00214   -0.00770    0.01295
 24 O     0.00003   -0.00231    1.98049
 25 Ru   -0.00005    0.02082   -2.40149
 26 Ru   -0.00000    0.00174    1.51845
 27 O    -1.21614   -0.00294   -0.59387
 28 O     1.21617   -0.00293   -0.59387
 29 O     0.00003    0.00072   -0.25585
 30 O     0.00002    0.00340    0.36297
 31 Ru    0.00001    0.01447   -0.16328
 32 Ru   -0.00009   -0.04840    0.22613
 33 O    -0.85004   -0.00143    0.01728
 34 O     0.85007   -0.00145    0.01742
 35 O    -0.00033   -0.01469   -0.14048
 36 O    -0.00011    0.00588   -0.02066
 37 Ru    0.00173    0.05470    0.01001
 38 Ru    0.00192   -0.00075    0.00427
 39 O    -0.00201    0.00360   -0.00811
 40 O     0.00224    0.00358   -0.00831
 41 O     0.00051   -0.01108   -0.00682
 42 O    -0.00104   -0.00171   -0.00483
 43 Ru    0.00421    0.01575   -0.02758
 44 Ru   -0.00369    0.04591   -0.00808
 45 O     0.05504    0.03664   -0.13941
 46 O    -0.04777    0.01887   -0.11810
 47 O    -0.00095   -0.00154    0.00214
 48 O     0.00003    0.02127    1.99860
 49 Ru    0.00008   -0.01358   -2.39699
 50 Ru   -0.00001    0.00734    1.49442
 51 O    -1.21497    0.00184   -0.59248
 52 O     1.21498    0.00183   -0.59250
 53 O     0.00001    0.01727   -0.21543
 54 O     0.00002    0.01230    0.37092
 55 Ru   -0.00034   -0.01370   -0.17866
 56 Ru    0.00004    0.06655    0.20604
 57 O    -0.86952   -0.00442    0.04275
 58 O     0.86988   -0.00438    0.04304
 59 O    -0.00032    0.02448   -0.11617
 60 O    -0.00003   -0.02413   -0.02281
 61 Ru   -0.00072    0.01408    0.03057
 62 Ru    0.00188   -0.00132    0.00180
 63 O     0.00027   -0.00262    0.00096
 64 O    -0.00046   -0.00263    0.00066
 65 O     0.00060   -0.01266    0.00228
 66 O    -0.00116    0.00104   -0.00026
 67 Ru    0.00175    0.00186    0.00271
 68 Ru   -0.00203    0.01352    0.00935
 69 O    -0.00244   -0.00582    0.00262
 70 O     0.00156   -0.00565    0.00303
 71 O    -0.00115   -0.00163   -0.00271
 72 N    -0.07970   -0.10776   -0.12375
 73 N     0.05116   -0.17928    0.13122

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.221946    1.874019   23.030513    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220465    2.361038   24.031936    ( 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  21:32:53  -4.44   +inf  -528.800799    3      1      
iter:   2  21:36:26  -4.60  -3.58  -528.886644    3      1      
iter:   3  21:39:58  -4.65  -2.68  -528.801590    2      1      
iter:   4  21:43:30  -5.43  -3.82  -528.802274    2      1      
iter:   5  21:46:41  -5.93  -4.38  -528.802408    2      1      
iter:   6  21:50:09  -6.12  -4.67  -528.802470    2      1      
iter:   7  21:53:37  -6.44  -4.57  -528.802297    2      1      
iter:   8  21:57:05  -6.91  -4.98  -528.802398    2      1      
iter:   9  22:00:32  -7.23  -4.94  -528.802195    2      1      
iter:  10  22:04:00  -7.54  -4.77  -528.802321    2      1      

Converged after 10 iterations.

Dipole moment: (-54.110551, -37.693110, 0.269267) |e|*Ang

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

Kinetic:       +327.235300
Potential:     -493.380933
External:        +0.000000
XC:            -377.898993
Entropy (-ST):   -1.822391
Local:          +16.153501
--------------------------
Free energy:   -529.713517
Extrapolated:  -528.802321

Fermi level: -5.59553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63354    0.13197
  0   340     -5.58470    0.10510
  0   341     -5.57980    0.10239
  0   342     -5.56406    0.09377

  1   339     -5.70791    0.33541
  1   340     -5.62660    0.25646
  1   341     -5.60690    0.23484
  1   342     -5.56992    0.19392



Forces in eV/Ang:
  0 O    -0.00006   -0.01784    2.00373
  1 Ru   -0.00002   -0.00704   -2.37286
  2 Ru    0.00000   -0.00923    1.49237
  3 O    -1.15986    0.00138   -0.56732
  4 O     1.15989    0.00138   -0.56734
  5 O     0.00005   -0.01733   -0.17735
  6 O     0.00000   -0.01642    0.36794
  7 Ru   -0.00000    0.00025   -0.13259
  8 Ru   -0.00022   -0.02312    0.19792
  9 O    -0.78797    0.00266    0.06638
 10 O     0.78803    0.00262    0.06659
 11 O    -0.00031   -0.01265   -0.10156
 12 O     0.00065   -0.00668   -0.02691
 13 Ru    0.00163   -0.03727    0.00137
 14 Ru    0.00144    0.00125    0.01923
 15 O    -0.00080   -0.00196   -0.00537
 16 O     0.00110   -0.00207   -0.00517
 17 O    -0.01156   -0.04958    0.03134
 18 O    -0.00161   -0.00033   -0.00728
 19 Ru    0.00193   -0.01765   -0.00724
 20 Ru    0.03588    0.10277   -0.04950
 21 O    -0.05588    0.05703    0.03860
 22 O     0.05909    0.06609    0.04712
 23 O     0.00076   -0.00775    0.01220
 24 O     0.00002   -0.00282    1.98019
 25 Ru   -0.00002    0.02035   -2.40165
 26 Ru   -0.00000    0.00121    1.51818
 27 O    -1.21598   -0.00314   -0.59359
 28 O     1.21600   -0.00313   -0.59359
 29 O     0.00001    0.00031   -0.25562
 30 O     0.00002    0.00322    0.36280
 31 Ru    0.00001    0.01417   -0.16355
 32 Ru   -0.00003   -0.04878    0.22652
 33 O    -0.84993   -0.00159    0.01745
 34 O     0.84997   -0.00159    0.01761
 35 O    -0.00030   -0.01482   -0.14053
 36 O    -0.00007    0.00568   -0.02098
 37 Ru    0.00135    0.05458    0.00972
 38 Ru    0.00189   -0.00105    0.00417
 39 O    -0.00180    0.00350   -0.00774
 40 O     0.00204    0.00342   -0.00788
 41 O     0.00054   -0.01128   -0.00600
 42 O    -0.00098   -0.00228   -0.00533
 43 Ru    0.00344    0.01547   -0.02923
 44 Ru   -0.00374    0.04504   -0.00832
 45 O     0.05553    0.03538   -0.13936
 46 O    -0.04905    0.02122   -0.12284
 47 O    -0.00074   -0.00171    0.00044
 48 O     0.00002    0.02171    1.99831
 49 Ru    0.00007   -0.01365   -2.39647
 50 Ru   -0.00001    0.00781    1.49411
 51 O    -1.21487    0.00178   -0.59226
 52 O     1.21487    0.00178   -0.59228
 53 O    -0.00002    0.01760   -0.21520
 54 O     0.00001    0.01246    0.37080
 55 Ru   -0.00029   -0.01376   -0.17880
 56 Ru    0.00009    0.06688    0.20646
 57 O    -0.86946   -0.00445    0.04300
 58 O     0.86976   -0.00440    0.04328
 59 O    -0.00030    0.02458   -0.11622
 60 O     0.00002   -0.02424   -0.02324
 61 Ru   -0.00062    0.01396    0.03014
 62 Ru    0.00184   -0.00111    0.00167
 63 O     0.00050   -0.00266    0.00134
 64 O    -0.00070   -0.00266    0.00103
 65 O     0.00066   -0.01246    0.00271
 66 O    -0.00115    0.00147   -0.00076
 67 Ru    0.00159    0.00197   -0.00052
 68 Ru   -0.00225    0.01397    0.00826
 69 O    -0.00248   -0.00580    0.00144
 70 O     0.00168   -0.00567    0.00188
 71 O    -0.00109   -0.00144   -0.00439
 72 N    -0.06274   -0.11463   -0.10422
 73 N     0.03891   -0.20130    0.10904

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.217803    1.874760   23.028515    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223160    2.360255   24.030661    ( 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  22:26:50  -4.02   +inf  -528.803352    3      1      
iter:   2  22:30:18  -4.60  -3.63  -528.805763    3      1      
iter:   3  22:33:47  -4.91  -3.34  -528.801415    3      1      
iter:   4  22:37:16  -5.34  -3.66  -528.803310    2      1      
iter:   5  22:40:43  -5.73  -4.10  -528.802724    2      1      
iter:   6  22:44:11  -5.89  -4.59  -528.802346    2      1      
iter:   7  22:47:40  -6.09  -4.43  -528.802289    2      1      
iter:   8  22:51:11  -6.35  -4.37  -528.802513    2      1      
iter:   9  22:54:41  -6.64  -4.83  -528.802487    2      1      
iter:  10  22:58:12  -7.00  -4.79  -528.802690    2      1      
iter:  11  23:01:41  -7.35  -4.80  -528.802629    2      1      
iter:  12  23:05:09  -7.70  -5.15  -528.802543    1      1      

Converged after 12 iterations.

Dipole moment: (-54.111280, -37.692080, 0.268398) |e|*Ang

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

Kinetic:       +327.279087
Potential:     -493.414077
External:        +0.000000
XC:            -377.908807
Entropy (-ST):   -1.822508
Local:          +16.152507
--------------------------
Free energy:   -529.713797
Extrapolated:  -528.802543

Fermi level: -5.59639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63448    0.13202
  0   340     -5.58551    0.10508
  0   341     -5.58059    0.10235
  0   342     -5.56495    0.09379

  1   339     -5.70875    0.33541
  1   340     -5.62735    0.25636
  1   341     -5.60778    0.23487
  1   342     -5.57068    0.19382



Forces in eV/Ang:
  0 O    -0.00005   -0.01786    2.00337
  1 Ru    0.00003   -0.00718   -2.37337
  2 Ru   -0.00001   -0.00927    1.49235
  3 O    -1.15987    0.00126   -0.56747
  4 O     1.15988    0.00126   -0.56748
  5 O     0.00002   -0.01736   -0.17753
  6 O     0.00002   -0.01644    0.36787
  7 Ru   -0.00002    0.00018   -0.13240
  8 Ru   -0.00008   -0.02312    0.19796
  9 O    -0.78798    0.00256    0.06633
 10 O     0.78805    0.00250    0.06656
 11 O    -0.00032   -0.01265   -0.10128
 12 O     0.00060   -0.00670   -0.02685
 13 Ru    0.00114   -0.03597    0.00132
 14 Ru    0.00141    0.00130    0.01900
 15 O    -0.00076   -0.00203   -0.00542
 16 O     0.00119   -0.00208   -0.00517
 17 O    -0.00699   -0.05130    0.02803
 18 O    -0.00163   -0.00031   -0.00680
 19 Ru    0.00150   -0.01734   -0.00791
 20 Ru    0.01985    0.10529   -0.05583
 21 O    -0.05530    0.05747    0.03928
 22 O     0.05842    0.06441    0.04461
 23 O    -0.00005   -0.00795    0.01074
 24 O     0.00001   -0.00266    1.97992
 25 Ru    0.00002    0.02045   -2.40212
 26 Ru   -0.00000    0.00128    1.51831
 27 O    -1.21599   -0.00303   -0.59373
 28 O     1.21600   -0.00302   -0.59374
 29 O    -0.00002    0.00041   -0.25581
 30 O     0.00002    0.00333    0.36258
 31 Ru   -0.00002    0.01421   -0.16334
 32 Ru    0.00007   -0.04867    0.22644
 33 O    -0.84997   -0.00150    0.01740
 34 O     0.85002   -0.00149    0.01759
 35 O    -0.00027   -0.01476   -0.14025
 36 O    -0.00007    0.00575   -0.02079
 37 Ru    0.00100    0.05392    0.00982
 38 Ru    0.00175   -0.00113    0.00383
 39 O    -0.00185    0.00358   -0.00780
 40 O     0.00219    0.00344   -0.00792
 41 O     0.00059   -0.01136   -0.00604
 42 O    -0.00100   -0.00239   -0.00488
 43 Ru    0.00241    0.01528   -0.03048
 44 Ru   -0.00352    0.04491   -0.00959
 45 O     0.05705    0.03512   -0.13989
 46 O    -0.05190    0.02496   -0.12915
 47 O    -0.00058   -0.00183   -0.00057
 48 O     0.00001    0.02159    1.99804
 49 Ru    0.00005   -0.01361   -2.39705
 50 Ru   -0.00001    0.00777    1.49425
 51 O    -1.21483    0.00182   -0.59241
 52 O     1.21483    0.00181   -0.59243
 53 O    -0.00005    0.01752   -0.21541
 54 O     0.00001    0.01238    0.37053
 55 Ru   -0.00020   -0.01375   -0.17873
 56 Ru    0.00018    0.06677    0.20641
 57 O    -0.86954   -0.00444    0.04288
 58 O     0.86973   -0.00438    0.04315
 59 O    -0.00027    0.02452   -0.11596
 60 O     0.00004   -0.02464   -0.02309
 61 Ru   -0.00040    0.01393    0.02991
 62 Ru    0.00169   -0.00110    0.00132
 63 O     0.00046   -0.00267    0.00127
 64 O    -0.00069   -0.00266    0.00097
 65 O     0.00076   -0.01244    0.00249
 66 O    -0.00121    0.00159   -0.00031
 67 Ru    0.00112    0.00184   -0.00198
 68 Ru   -0.00237    0.01444    0.00789
 69 O    -0.00223   -0.00578    0.00120
 70 O     0.00166   -0.00565    0.00162
 71 O    -0.00094   -0.00124   -0.00528
 72 N    -0.00394   -0.13725   -0.07429
 73 N     0.00375   -0.20052    0.14177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.207527    1.876623   23.024157    ( 0.0000,  0.0000,  0.0000)
  73 N      3.230387    2.358366   24.027492    ( 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  23:21:07  -3.21   +inf  -528.841820    3      1      
iter:   2  23:24:37  -3.25  -2.86  -530.411253    3      1      
iter:   3  23:28:07  -3.53  -1.97  -528.814317    3      1      
iter:   4  23:31:36  -4.10  -3.03  -528.802381    3      1      
iter:   5  23:35:05  -4.61  -3.90  -528.801958    2      1      
iter:   6  23:38:32  -4.96  -4.09  -528.802116    2      1      
iter:   7  23:42:00  -5.22  -4.35  -528.801535    3      1      
iter:   8  23:45:30  -5.34  -4.11  -528.802435    2      1      
iter:   9  23:48:59  -5.88  -4.10  -528.801479    2      1      
iter:  10  23:52:27  -6.00  -4.02  -528.802146    2      1      
iter:  11  23:55:55  -6.25  -4.29  -528.801909    2      1      
iter:  12  23:59:23  -6.56  -4.55  -528.802286    2      1      
iter:  13  00:02:30  -7.02  -4.42  -528.801874    2      1      
iter:  14  00:05:21  -7.19  -4.76  -528.802094    2      1      
iter:  15  00:08:13  -7.39  -4.68  -528.801997    2      1      
iter:  16  00:11:04  -7.45  -4.90  -528.802064    2      1      

Converged after 16 iterations.

Dipole moment: (-54.113042, -37.690644, 0.265761) |e|*Ang

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

Kinetic:       +327.395493
Potential:     -493.503434
External:        +0.000000
XC:            -377.936536
Entropy (-ST):   -1.822270
Local:          +16.153548
--------------------------
Free energy:   -529.713199
Extrapolated:  -528.802064

Fermi level: -5.59804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63647    0.13220
  0   340     -5.58721    0.10510
  0   341     -5.58237    0.10242
  0   342     -5.56610    0.09351

  1   339     -5.71012    0.33517
  1   340     -5.62944    0.25682
  1   341     -5.60941    0.23485
  1   342     -5.57256    0.19407



Forces in eV/Ang:
  0 O    -0.00002   -0.01777    2.00561
  1 Ru    0.00014   -0.00800   -2.36900
  2 Ru   -0.00004   -0.00921    1.49296
  3 O    -1.15981    0.00097   -0.56684
  4 O     1.15977    0.00097   -0.56686
  5 O    -0.00006   -0.01730   -0.17742
  6 O     0.00004   -0.01641    0.36898
  7 Ru   -0.00006   -0.00034   -0.13095
  8 Ru    0.00026   -0.02304    0.19978
  9 O    -0.78799    0.00245    0.06708
 10 O     0.78809    0.00236    0.06737
 11 O    -0.00039   -0.01264   -0.10100
 12 O     0.00051   -0.00672   -0.02669
 13 Ru    0.00003   -0.03312    0.00299
 14 Ru    0.00134    0.00139    0.02008
 15 O    -0.00065   -0.00222   -0.00553
 16 O     0.00142   -0.00205   -0.00521
 17 O     0.00317   -0.05572    0.02186
 18 O    -0.00149   -0.00027   -0.00697
 19 Ru    0.00095   -0.01772   -0.00462
 20 Ru   -0.01846    0.11225   -0.06714
 21 O    -0.05522    0.05822    0.04377
 22 O     0.05743    0.05990    0.04188
 23 O    -0.00081   -0.00793    0.01033
 24 O    -0.00004   -0.00196    1.98185
 25 Ru    0.00012    0.02127   -2.39777
 26 Ru   -0.00001    0.00208    1.51905
 27 O    -1.21591   -0.00270   -0.59310
 28 O     1.21588   -0.00270   -0.59311
 29 O    -0.00008    0.00084   -0.25580
 30 O     0.00001    0.00348    0.36332
 31 Ru   -0.00008    0.01476   -0.16185
 32 Ru    0.00031   -0.04817    0.22798
 33 O    -0.85002   -0.00139    0.01809
 34 O     0.85011   -0.00132    0.01837
 35 O    -0.00019   -0.01471   -0.14002
 36 O    -0.00032    0.00573   -0.02003
 37 Ru    0.00031    0.05269    0.01174
 38 Ru    0.00146   -0.00095    0.00470
 39 O    -0.00193    0.00386   -0.00797
 40 O     0.00257    0.00349   -0.00807
 41 O     0.00065   -0.01134   -0.00536
 42 O    -0.00108   -0.00190   -0.00505
 43 Ru    0.00060    0.01567   -0.02747
 44 Ru   -0.00316    0.04492   -0.01264
 45 O     0.05864    0.03452   -0.13681
 46 O    -0.05795    0.03490   -0.13916
 47 O     0.00036   -0.00160    0.00013
 48 O    -0.00002    0.02083    1.99999
 49 Ru    0.00001   -0.01364   -2.39387
 50 Ru   -0.00001    0.00690    1.49496
 51 O    -1.21465    0.00178   -0.59172
 52 O     1.21466    0.00177   -0.59174
 53 O    -0.00013    0.01704   -0.21535
 54 O     0.00001    0.01221    0.37130
 55 Ru    0.00005   -0.01379   -0.17741
 56 Ru    0.00041    0.06622    0.20811
 57 O    -0.86974   -0.00446    0.04349
 58 O     0.86965   -0.00440    0.04372
 59 O    -0.00019    0.02449   -0.11573
 60 O    -0.00014   -0.02537   -0.02248
 61 Ru    0.00011    0.01383    0.03125
 62 Ru    0.00137   -0.00142    0.00230
 63 O     0.00033   -0.00270    0.00130
 64 O    -0.00058   -0.00267    0.00103
 65 O     0.00097   -0.01249    0.00281
 66 O    -0.00138    0.00116   -0.00041
 67 Ru    0.00016    0.00175    0.00229
 68 Ru   -0.00276    0.01479    0.00564
 69 O    -0.00250   -0.00576    0.00162
 70 O     0.00247   -0.00573    0.00210
 71 O    -0.00032   -0.00174   -0.00494
 72 N     0.11599   -0.19549   -0.06680
 73 N    -0.04980   -0.17399    0.20500

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.211099    1.875561   23.024808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227870    2.358970   24.027618    ( 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  00:26:46  -4.00   +inf  -528.893913    3      1      
iter:   2  00:29:39  -2.70  -2.55  -535.087673    3      1      
iter:   3  00:32:31  -2.98  -1.71  -528.863369    4      1      
iter:   4  00:35:23  -3.55  -2.72  -528.817693    3      1      
iter:   5  00:38:15  -4.33  -3.21  -528.808713    3      1      
iter:   6  00:41:07  -4.60  -3.45  -528.804070    2      1      
iter:   7  00:44:00  -5.05  -4.04  -528.803158    2      1      
iter:   8  00:46:52  -5.55  -4.28  -528.803431    2      1      
iter:   9  00:49:44  -5.91  -4.11  -528.802553    2      1      
iter:  10  00:52:36  -6.35  -4.48  -528.802607    2      1      
iter:  11  00:55:29  -6.72  -4.55  -528.802682    2      1      
iter:  12  00:58:21  -6.79  -4.39  -528.802127    2      1      
iter:  13  01:01:14  -7.07  -4.47  -528.802143    2      1      
iter:  14  01:04:07  -7.35  -4.80  -528.802222    2      1      
iter:  15  01:06:59  -7.60  -5.03  -528.802144    2      1      

Converged after 15 iterations.

Dipole moment: (-54.112027, -37.690662, 0.266012) |e|*Ang

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

Kinetic:       +327.412230
Potential:     -493.525189
External:        +0.000000
XC:            -377.931937
Entropy (-ST):   -1.822686
Local:          +16.154095
--------------------------
Free energy:   -529.713487
Extrapolated:  -528.802144

Fermi level: -5.59811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63638    0.13212
  0   340     -5.58728    0.10510
  0   341     -5.58237    0.10238
  0   342     -5.56650    0.09369

  1   339     -5.71043    0.33538
  1   340     -5.62903    0.25631
  1   341     -5.60956    0.23493
  1   342     -5.57245    0.19387



Forces in eV/Ang:
  0 O    -0.00004   -0.01785    2.00271
  1 Ru    0.00009   -0.00736   -2.37331
  2 Ru   -0.00003   -0.00923    1.49475
  3 O    -1.16164    0.00128   -0.56618
  4 O     1.16162    0.00128   -0.56620
  5 O    -0.00004   -0.01735   -0.17889
  6 O     0.00003   -0.01643    0.36785
  7 Ru   -0.00003    0.00003   -0.13308
  8 Ru    0.00012   -0.02310    0.19776
  9 O    -0.78844    0.00258    0.06635
 10 O     0.78853    0.00251    0.06662
 11 O    -0.00034   -0.01267   -0.10195
 12 O     0.00051   -0.00676   -0.02701
 13 Ru    0.00050   -0.03390    0.00086
 14 Ru    0.00149    0.00132    0.01894
 15 O    -0.00064   -0.00204   -0.00522
 16 O     0.00140   -0.00200   -0.00497
 17 O     0.00050   -0.05395    0.02074
 18 O    -0.00157   -0.00032   -0.00680
 19 Ru    0.00274   -0.01755   -0.00733
 20 Ru   -0.01140    0.11059   -0.05883
 21 O    -0.05475    0.05639    0.03903
 22 O     0.05755    0.06275    0.04274
 23 O     0.00265   -0.00791    0.00804
 24 O    -0.00001   -0.00255    1.97906
 25 Ru    0.00008    0.02060   -2.40202
 26 Ru   -0.00001    0.00150    1.52054
 27 O    -1.21774   -0.00308   -0.59245
 28 O     1.21773   -0.00308   -0.59245
 29 O    -0.00007    0.00039   -0.25708
 30 O     0.00001    0.00330    0.36262
 31 Ru   -0.00005    0.01435   -0.16411
 32 Ru    0.00021   -0.04857    0.22616
 33 O    -0.85045   -0.00157    0.01744
 34 O     0.85052   -0.00153    0.01767
 35 O    -0.00022   -0.01481   -0.14090
 36 O    -0.00011    0.00573   -0.02066
 37 Ru    0.00062    0.05271    0.00925
 38 Ru    0.00158   -0.00103    0.00364
 39 O    -0.00192    0.00358   -0.00758
 40 O     0.00256    0.00335   -0.00770
 41 O     0.00065   -0.01126   -0.00622
 42 O    -0.00118   -0.00221   -0.00475
 43 Ru    0.00293    0.01518   -0.02918
 44 Ru   -0.00328    0.04370   -0.00959
 45 O     0.05785    0.03584   -0.13972
 46 O    -0.05449    0.02862   -0.13362
 47 O    -0.00026   -0.00191   -0.00326
 48 O    -0.00000    0.02146    1.99720
 49 Ru    0.00002   -0.01360   -2.39730
 50 Ru   -0.00001    0.00753    1.49648
 51 O    -1.21652    0.00184   -0.59113
 52 O     1.21653    0.00183   -0.59115
 53 O    -0.00010    0.01752   -0.21667
 54 O     0.00001    0.01240    0.37054
 55 Ru   -0.00004   -0.01372   -0.17945
 56 Ru    0.00031    0.06666    0.20620
 57 O    -0.87010   -0.00441    0.04295
 58 O     0.87013   -0.00435    0.04319
 59 O    -0.00021    0.02461   -0.11662
 60 O     0.00005   -0.02503   -0.02315
 61 Ru   -0.00011    0.01397    0.02909
 62 Ru    0.00151   -0.00123    0.00117
 63 O     0.00038   -0.00266    0.00167
 64 O    -0.00062   -0.00264    0.00137
 65 O     0.00089   -0.01245    0.00205
 66 O    -0.00140    0.00145   -0.00015
 67 Ru    0.00059    0.00193   -0.00175
 68 Ru   -0.00266    0.01481    0.00605
 69 O    -0.00240   -0.00569    0.00034
 70 O     0.00222   -0.00554    0.00066
 71 O    -0.00056   -0.00122   -0.00797
 72 N     0.02532   -0.15533   -0.06804
 73 N    -0.04037   -0.17016    0.19460

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.211199    1.874702   23.023462    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227252    2.359052   24.026399    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:08  -4.91   +inf  -528.819052    3      1      
iter:   2  01:29:59  -3.81  -3.10  -529.350419    3      1      
iter:   3  01:32:51  -3.99  -2.19  -528.804652    3      1      
iter:   4  01:35:43  -4.69  -3.45  -528.802707    3      1      
iter:   5  01:38:34  -5.27  -4.43  -528.802698    2      1      
iter:   6  01:41:26  -5.78  -4.53  -528.802598    2      1      
iter:   7  01:44:18  -6.17  -4.65  -528.802442    2      1      
iter:   8  01:47:10  -6.60  -4.68  -528.802154    2      1      
iter:   9  01:50:02  -7.08  -4.88  -528.802438    2      1      
iter:  10  01:52:53  -7.40  -4.67  -528.802177    2      1      

Converged after 10 iterations.

Dipole moment: (-54.112028, -37.690090, 0.265161) |e|*Ang

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

Kinetic:       +327.306643
Potential:     -493.431439
External:        +0.000000
XC:            -377.918004
Entropy (-ST):   -1.822565
Local:          +16.151905
--------------------------
Free energy:   -529.713460
Extrapolated:  -528.802177

Fermi level: -5.59960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63791    0.13214
  0   340     -5.58869    0.10506
  0   341     -5.58377    0.10233
  0   342     -5.56801    0.09370

  1   339     -5.71191    0.33536
  1   340     -5.63045    0.25623
  1   341     -5.61100    0.23488
  1   342     -5.57379    0.19371



Forces in eV/Ang:
  0 O    -0.00004   -0.01785    2.00313
  1 Ru    0.00009   -0.00748   -2.37419
  2 Ru   -0.00003   -0.00926    1.49203
  3 O    -1.16005    0.00121   -0.56751
  4 O     1.16003    0.00121   -0.56753
  5 O    -0.00004   -0.01734   -0.17708
  6 O     0.00003   -0.01644    0.36784
  7 Ru   -0.00004   -0.00005   -0.13247
  8 Ru    0.00012   -0.02310    0.19791
  9 O    -0.78794    0.00253    0.06638
 10 O     0.78803    0.00245    0.06664
 11 O    -0.00035   -0.01262   -0.10099
 12 O     0.00055   -0.00671   -0.02666
 13 Ru    0.00045   -0.03403    0.00203
 14 Ru    0.00146    0.00131    0.01941
 15 O    -0.00041   -0.00214   -0.00534
 16 O     0.00110   -0.00206   -0.00508
 17 O     0.00018   -0.05266    0.01548
 18 O    -0.00145   -0.00036   -0.00656
 19 Ru    0.00238   -0.01751   -0.00604
 20 Ru   -0.00934    0.10586   -0.05807
 21 O    -0.05372    0.05592    0.03965
 22 O     0.05639    0.06164    0.04238
 23 O     0.00172   -0.00773    0.01004
 24 O    -0.00002   -0.00242    1.97954
 25 Ru    0.00008    0.02073   -2.40290
 26 Ru   -0.00001    0.00159    1.51799
 27 O    -1.21615   -0.00298   -0.59378
 28 O     1.21614   -0.00298   -0.59379
 29 O    -0.00007    0.00050   -0.25538
 30 O     0.00001    0.00336    0.36247
 31 Ru   -0.00005    0.01443   -0.16337
 32 Ru    0.00021   -0.04837    0.22633
 33 O    -0.84994   -0.00147    0.01739
 34 O     0.85002   -0.00143    0.01763
 35 O    -0.00022   -0.01475   -0.13991
 36 O    -0.00011    0.00616   -0.02044
 37 Ru    0.00055    0.05256    0.01049
 38 Ru    0.00159   -0.00092    0.00416
 39 O    -0.00162    0.00368   -0.00779
 40 O     0.00220    0.00342   -0.00792
 41 O     0.00065   -0.01135   -0.00566
 42 O    -0.00112   -0.00204   -0.00450
 43 Ru    0.00253    0.01530   -0.02755
 44 Ru   -0.00328    0.04347   -0.00635
 45 O     0.05874    0.03634   -0.13896
 46 O    -0.05573    0.03002   -0.13422
 47 O    -0.00013   -0.00196   -0.00128
 48 O    -0.00000    0.02134    1.99764
 49 Ru    0.00002   -0.01360   -2.39835
 50 Ru   -0.00001    0.00744    1.49392
 51 O    -1.21498    0.00182   -0.59242
 52 O     1.21499    0.00181   -0.59244
 53 O    -0.00010    0.01740   -0.21495
 54 O     0.00001    0.01235    0.37044
 55 Ru   -0.00005   -0.01374   -0.17881
 56 Ru    0.00032    0.06647    0.20637
 57 O    -0.86960   -0.00444    0.04287
 58 O     0.86963   -0.00439    0.04312
 59 O    -0.00022    0.02449   -0.11562
 60 O     0.00005   -0.02533   -0.02284
 61 Ru   -0.00012    0.01394    0.03050
 62 Ru    0.00152   -0.00133    0.00170
 63 O     0.00061   -0.00267    0.00145
 64 O    -0.00085   -0.00265    0.00115
 65 O     0.00089   -0.01250    0.00279
 66 O    -0.00136    0.00134    0.00011
 67 Ru    0.00063    0.00177   -0.00058
 68 Ru   -0.00265    0.01516    0.00903
 69 O    -0.00221   -0.00579    0.00131
 70 O     0.00195   -0.00566    0.00171
 71 O    -0.00050   -0.00134   -0.00586
 72 N     0.03496   -0.12668   -0.02404
 73 N    -0.03588   -0.18583    0.16818

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.211251    1.873056   23.020753    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226169    2.359143   24.024528    ( 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  02:27:55  -4.35   +inf  -528.853250    3      1      
iter:   2  02:30:47  -3.21  -2.79  -531.177723    3      1      
iter:   3  02:33:39  -3.34  -1.88  -528.804737    3      1      
iter:   4  02:36:31  -4.10  -3.38  -528.803346    3      1      
iter:   5  02:39:24  -4.73  -3.90  -528.802639    2      1      
iter:   6  02:42:16  -5.17  -4.32  -528.802742    2      1      
iter:   7  02:45:08  -5.48  -4.31  -528.802718    3      1      
iter:   8  02:48:00  -5.99  -4.20  -528.801021    2      1      
iter:   9  02:50:52  -5.95  -3.67  -528.802606    2      1      
iter:  10  02:53:46  -6.58  -4.22  -528.802251    2      1      
iter:  11  02:56:37  -6.79  -4.58  -528.801936    2      1      
iter:  12  02:59:29  -7.20  -4.59  -528.802046    2      1      
iter:  13  03:02:21  -7.21  -4.82  -528.801830    2      1      
iter:  14  03:05:12  -7.09  -4.50  -528.801983    2      1      
iter:  15  03:08:04  -7.46  -5.11  -528.802033    2      1      

Converged after 15 iterations.

Dipole moment: (-54.112143, -37.687641, 0.261291) |e|*Ang

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

Kinetic:       +327.136137
Potential:     -493.296509
External:        +0.000000
XC:            -377.883547
Entropy (-ST):   -1.822459
Local:          +16.153115
--------------------------
Free energy:   -529.713263
Extrapolated:  -528.802033

Fermi level: -5.60254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.64104    0.13224
  0   340     -5.59180    0.10515
  0   341     -5.58681    0.10239
  0   342     -5.57066    0.09355

  1   339     -5.71473    0.33527
  1   340     -5.63359    0.25644
  1   341     -5.61398    0.23492
  1   342     -5.57695    0.19394



Forces in eV/Ang:
  0 O    -0.00004   -0.01801    2.00431
  1 Ru    0.00009   -0.00725   -2.37286
  2 Ru   -0.00003   -0.00944    1.49302
  3 O    -1.16005    0.00129   -0.56700
  4 O     1.16003    0.00129   -0.56701
  5 O    -0.00004   -0.01745   -0.17751
  6 O     0.00003   -0.01647    0.36814
  7 Ru   -0.00003    0.00009   -0.13194
  8 Ru    0.00011   -0.02322    0.19838
  9 O    -0.78798    0.00256    0.06628
 10 O     0.78806    0.00248    0.06654
 11 O    -0.00035   -0.01269   -0.10129
 12 O     0.00054   -0.00672   -0.02655
 13 Ru    0.00047   -0.03321    0.00186
 14 Ru    0.00146    0.00128    0.01956
 15 O    -0.00062   -0.00212   -0.00538
 16 O     0.00131   -0.00205   -0.00512
 17 O    -0.00005   -0.05059    0.01150
 18 O    -0.00146   -0.00030   -0.00713
 19 Ru    0.00237   -0.01704   -0.00305
 20 Ru   -0.00820    0.10037   -0.06102
 21 O    -0.05246    0.05330    0.03620
 22 O     0.05517    0.05918    0.03915
 23 O     0.00184   -0.00813    0.00720
 24 O    -0.00001   -0.00261    1.98078
 25 Ru    0.00008    0.02032   -2.40136
 26 Ru   -0.00001    0.00137    1.51884
 27 O    -1.21618   -0.00315   -0.59327
 28 O     1.21617   -0.00315   -0.59328
 29 O    -0.00007    0.00032   -0.25574
 30 O     0.00001    0.00331    0.36302
 31 Ru   -0.00005    0.01419   -0.16282
 32 Ru    0.00021   -0.04841    0.22697
 33 O    -0.84996   -0.00153    0.01736
 34 O     0.85004   -0.00149    0.01759
 35 O    -0.00022   -0.01477   -0.14016
 36 O    -0.00009    0.00628   -0.02008
 37 Ru    0.00056    0.05082    0.01041
 38 Ru    0.00160   -0.00107    0.00421
 39 O    -0.00177    0.00361   -0.00777
 40 O     0.00235    0.00337   -0.00790
 41 O     0.00065   -0.01139   -0.00499
 42 O    -0.00112   -0.00214   -0.00499
 43 Ru    0.00255    0.01499   -0.02429
 44 Ru   -0.00328    0.04212   -0.00914
 45 O     0.06028    0.03881   -0.14285
 46 O    -0.05716    0.03221   -0.13778
 47 O    -0.00014   -0.00140   -0.00280
 48 O    -0.00000    0.02168    1.99887
 49 Ru    0.00003   -0.01342   -2.39656
 50 Ru   -0.00001    0.00784    1.49484
 51 O    -1.21501    0.00189   -0.59193
 52 O     1.21502    0.00188   -0.59195
 53 O    -0.00010    0.01769   -0.21536
 54 O     0.00001    0.01243    0.37087
 55 Ru   -0.00006   -0.01364   -0.17821
 56 Ru    0.00031    0.06663    0.20692
 57 O    -0.86962   -0.00442    0.04286
 58 O     0.86966   -0.00436    0.04311
 59 O    -0.00022    0.02457   -0.11591
 60 O     0.00006   -0.02516   -0.02248
 61 Ru   -0.00014    0.01412    0.03015
 62 Ru    0.00153   -0.00112    0.00173
 63 O     0.00055   -0.00264    0.00145
 64 O    -0.00079   -0.00262    0.00115
 65 O     0.00089   -0.01258    0.00339
 66 O    -0.00135    0.00140   -0.00041
 67 Ru    0.00066    0.00161    0.00247
 68 Ru   -0.00264    0.01605    0.00551
 69 O    -0.00281   -0.00575   -0.00001
 70 O     0.00255   -0.00562    0.00038
 71 O    -0.00052   -0.00150   -0.00698
 72 N     0.04476   -0.01464    0.14960
 73 N    -0.02877   -0.28013   -0.00928

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.211290    1.872987   23.020365    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225688    2.358804   24.023956    ( 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  03:34:00  -5.64   +inf  -528.802486    3      1      
iter:   2  03:36:52  -5.75  -3.95  -528.801306    3      1      
iter:   3  03:39:44  -5.77  -3.61  -528.805083    3      1      
iter:   4  03:42:35  -6.21  -3.61  -528.801887    2      1      
iter:   5  03:45:27  -6.99  -4.45  -528.801993    2      1      
iter:   6  03:48:18  -6.95  -4.79  -528.802010    2      1      
iter:   7  03:51:10  -7.25  -4.98  -528.802007    2      1      
iter:   8  03:54:02  -7.63  -4.91  -528.802083    2      1      

Converged after 8 iterations.

Dipole moment: (-54.112030, -37.687242, 0.260939) |e|*Ang

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

Kinetic:       +327.205567
Potential:     -493.353957
External:        +0.000000
XC:            -377.896798
Entropy (-ST):   -1.822461
Local:          +16.154335
--------------------------
Free energy:   -529.713314
Extrapolated:  -528.802083

Fermi level: -5.60318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.64164    0.13221
  0   340     -5.59252    0.10519
  0   341     -5.58760    0.10247
  0   342     -5.57127    0.09353

  1   339     -5.71545    0.33532
  1   340     -5.63413    0.25633
  1   341     -5.61462    0.23492
  1   342     -5.57763    0.19399



Forces in eV/Ang:
  0 O    -0.00004   -0.01766    2.00333
  1 Ru    0.00008   -0.00770   -2.37445
  2 Ru   -0.00003   -0.00903    1.49107
  3 O    -1.15998    0.00111   -0.56785
  4 O     1.15997    0.00111   -0.56787
  5 O    -0.00004   -0.01718   -0.17788
  6 O     0.00003   -0.01636    0.36752
  7 Ru   -0.00003   -0.00014   -0.13273
  8 Ru    0.00010   -0.02300    0.19773
  9 O    -0.78787    0.00250    0.06605
 10 O     0.78795    0.00243    0.06631
 11 O    -0.00035   -0.01263   -0.10155
 12 O     0.00055   -0.00665   -0.02662
 13 Ru    0.00051   -0.03303    0.00217
 14 Ru    0.00145    0.00139    0.02002
 15 O    -0.00039   -0.00208   -0.00515
 16 O     0.00108   -0.00201   -0.00489
 17 O    -0.00039   -0.05077    0.01019
 18 O    -0.00149   -0.00022   -0.00697
 19 Ru    0.00235   -0.01671   -0.00201
 20 Ru   -0.00724    0.09960   -0.06189
 21 O    -0.05276    0.05374    0.03771
 22 O     0.05547    0.05960    0.04076
 23 O     0.00179   -0.00820    0.00626
 24 O    -0.00001   -0.00222    1.97962
 25 Ru    0.00008    0.02119   -2.40344
 26 Ru   -0.00001    0.00181    1.51720
 27 O    -1.21607   -0.00274   -0.59408
 28 O     1.21607   -0.00274   -0.59410
 29 O    -0.00006    0.00062   -0.25629
 30 O     0.00001    0.00343    0.36183
 31 Ru   -0.00004    0.01470   -0.16377
 32 Ru    0.00020   -0.04826    0.22597
 33 O    -0.84986   -0.00138    0.01706
 34 O     0.84993   -0.00134    0.01729
 35 O    -0.00022   -0.01479   -0.14056
 36 O    -0.00011    0.00646   -0.02035
 37 Ru    0.00058    0.05091    0.01065
 38 Ru    0.00160   -0.00106    0.00449
 39 O    -0.00156    0.00364   -0.00756
 40 O     0.00213    0.00338   -0.00767
 41 O     0.00065   -0.01145   -0.00473
 42 O    -0.00113   -0.00233   -0.00486
 43 Ru    0.00260    0.01488   -0.02369
 44 Ru   -0.00331    0.04256   -0.00887
 45 O     0.06051    0.03867   -0.14235
 46 O    -0.05738    0.03208   -0.13716
 47 O    -0.00014   -0.00154   -0.00297
 48 O    -0.00000    0.02096    1.99778
 49 Ru    0.00003   -0.01386   -2.39924
 50 Ru   -0.00001    0.00698    1.49303
 51 O    -1.21487    0.00169   -0.59270
 52 O     1.21487    0.00168   -0.59271
 53 O    -0.00010    0.01715   -0.21584
 54 O     0.00001    0.01222    0.36995
 55 Ru   -0.00006   -0.01392   -0.17932
 56 Ru    0.00031    0.06625    0.20605
 57 O    -0.86951   -0.00450    0.04243
 58 O     0.86956   -0.00445    0.04268
 59 O    -0.00022    0.02453   -0.11627
 60 O     0.00004   -0.02545   -0.02273
 61 Ru   -0.00014    0.01393    0.03017
 62 Ru    0.00153   -0.00123    0.00199
 63 O     0.00076   -0.00271    0.00164
 64 O    -0.00100   -0.00269    0.00135
 65 O     0.00088   -0.01259    0.00355
 66 O    -0.00135    0.00147   -0.00026
 67 Ru    0.00068    0.00146    0.00366
 68 Ru   -0.00263    0.01597    0.00713
 69 O    -0.00289   -0.00586    0.00165
 70 O     0.00262   -0.00572    0.00203
 71 O    -0.00054   -0.00138   -0.00687
 72 N     0.04167   -0.01898    0.12683
 73 N    -0.03658   -0.26048    0.02643

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.212198    1.873751   23.021156    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223892    2.358286   24.024464    ( 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  04:40:16  -4.68   +inf  -528.812007    3      1      
iter:   2  04:43:09  -4.11  -3.20  -528.991734    3      1      
iter:   3  04:46:02  -4.22  -2.41  -528.816789    2      1      
iter:   4  04:48:54  -4.67  -3.14  -528.802635    3      1      
iter:   5  04:51:45  -5.45  -4.42  -528.802518    2      1      
iter:   6  04:54:37  -5.85  -4.69  -528.802143    2      1      
iter:   7  04:57:29  -6.10  -4.46  -528.802073    2      1      
iter:   8  05:00:21  -6.44  -4.40  -528.802330    2      1      
iter:   9  05:03:12  -7.11  -4.84  -528.802065    2      1      
iter:  10  05:06:04  -7.22  -4.39  -528.802277    2      1      
iter:  11  05:08:56  -7.44  -4.90  -528.802399    2      1      

Converged after 11 iterations.

Dipole moment: (-54.111768, -37.688235, 0.262282) |e|*Ang

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

Kinetic:       +327.345796
Potential:     -493.471500
External:        +0.000000
XC:            -377.922188
Entropy (-ST):   -1.822338
Local:          +16.156662
--------------------------
Free energy:   -529.713568
Extrapolated:  -528.802399

Fermi level: -5.60174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.64016    0.13220
  0   340     -5.59114    0.10523
  0   341     -5.58617    0.10248
  0   342     -5.56975    0.09349

  1   339     -5.71396    0.33529
  1   340     -5.63283    0.25649
  1   341     -5.61317    0.23491
  1   342     -5.57628    0.19409



Forces in eV/Ang:
  0 O    -0.00004   -0.01804    2.00393
  1 Ru    0.00007   -0.00723   -2.37317
  2 Ru   -0.00002   -0.00947    1.49184
  3 O    -1.15997    0.00131   -0.56731
  4 O     1.15996    0.00131   -0.56733
  5 O    -0.00002   -0.01749   -0.17719
  6 O     0.00002   -0.01654    0.36845
  7 Ru   -0.00003    0.00011   -0.13148
  8 Ru    0.00006   -0.02325    0.19880
  9 O    -0.78791    0.00258    0.06677
 10 O     0.78799    0.00251    0.06702
 11 O    -0.00034   -0.01267   -0.10115
 12 O     0.00056   -0.00673   -0.02654
 13 Ru    0.00073   -0.03283    0.00233
 14 Ru    0.00144    0.00125    0.01990
 15 O    -0.00055   -0.00211   -0.00506
 16 O     0.00122   -0.00206   -0.00483
 17 O    -0.00213   -0.05218    0.01469
 18 O    -0.00145   -0.00034   -0.00774
 19 Ru    0.00237   -0.01719   -0.00247
 20 Ru   -0.00080    0.10336   -0.06558
 21 O    -0.05339    0.05361    0.03772
 22 O     0.05606    0.06017    0.04196
 23 O     0.00191   -0.00834    0.00700
 24 O    -0.00001   -0.00263    1.98039
 25 Ru    0.00006    0.02024   -2.40158
 26 Ru   -0.00001    0.00135    1.51768
 27 O    -1.21611   -0.00318   -0.59360
 28 O     1.21611   -0.00318   -0.59361
 29 O    -0.00005    0.00031   -0.25540
 30 O     0.00001    0.00327    0.36337
 31 Ru   -0.00004    0.01414   -0.16234
 32 Ru    0.00017   -0.04844    0.22738
 33 O    -0.84990   -0.00157    0.01784
 34 O     0.84997   -0.00154    0.01806
 35 O    -0.00023   -0.01475   -0.14004
 36 O    -0.00016    0.00613   -0.01999
 37 Ru    0.00074    0.05092    0.01094
 38 Ru    0.00163   -0.00098    0.00458
 39 O    -0.00172    0.00362   -0.00748
 40 O     0.00229    0.00339   -0.00763
 41 O     0.00062   -0.01138   -0.00499
 42 O    -0.00113   -0.00193   -0.00563
 43 Ru    0.00276    0.01517   -0.02489
 44 Ru   -0.00332    0.04337   -0.01147
 45 O     0.06019    0.03911   -0.14294
 46 O    -0.05682    0.03134   -0.13612
 47 O    -0.00025   -0.00110   -0.00224
 48 O    -0.00000    0.02172    1.99848
 49 Ru    0.00003   -0.01337   -2.39670
 50 Ru   -0.00001    0.00790    1.49364
 51 O    -1.21497    0.00190   -0.59224
 52 O     1.21498    0.00190   -0.59226
 53 O    -0.00009    0.01774   -0.21503
 54 O     0.00001    0.01253    0.37123
 55 Ru   -0.00008   -0.01361   -0.17765
 56 Ru    0.00028    0.06669    0.20732
 57 O    -0.86954   -0.00439    0.04336
 58 O     0.86961   -0.00434    0.04362
 59 O    -0.00023    0.02455   -0.11579
 60 O    -0.00001   -0.02528   -0.02238
 61 Ru   -0.00020    0.01407    0.03025
 62 Ru    0.00157   -0.00119    0.00215
 63 O     0.00058   -0.00264    0.00179
 64 O    -0.00080   -0.00263    0.00149
 65 O     0.00084   -0.01254    0.00325
 66 O    -0.00134    0.00125   -0.00109
 67 Ru    0.00078    0.00167    0.00449
 68 Ru   -0.00256    0.01555    0.00522
 69 O    -0.00289   -0.00575    0.00169
 70 O     0.00258   -0.00560    0.00205
 71 O    -0.00058   -0.00171   -0.00638
 72 N     0.04255   -0.07290    0.04216
 73 N    -0.03154   -0.22407    0.10530

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.213492    1.874000   23.022354    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222994    2.358548   24.025314    ( 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  05:49:52  -4.75   +inf  -528.810609    3      1      
iter:   2  05:52:44  -3.56  -2.96  -529.879859    3      1      
iter:   3  05:55:35  -3.68  -2.10  -528.803520    3      1      
iter:   4  05:58:27  -4.48  -3.41  -528.803477    3      1      
iter:   5  06:01:19  -5.22  -3.89  -528.803131    2      1      
iter:   6  06:04:11  -5.63  -4.35  -528.802722    2      1      
iter:   7  06:07:03  -6.01  -4.71  -528.802527    2      1      
iter:   8  06:09:55  -6.53  -4.88  -528.802655    2      1      
iter:   9  06:12:47  -6.72  -4.81  -528.802344    2      1      
iter:  10  06:15:39  -7.13  -4.70  -528.802443    2      1      
iter:  11  06:18:32  -7.39  -5.19  -528.802463    2      1      
iter:  12  06:21:24  -7.84  -5.18  -528.802476    2      1      

Converged after 12 iterations.

Dipole moment: (-54.111561, -37.689423, 0.263751) |e|*Ang

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

Kinetic:       +327.369712
Potential:     -493.491258
External:        +0.000000
XC:            -377.925825
Entropy (-ST):   -1.822391
Local:          +16.156090
--------------------------
Free energy:   -529.713671
Extrapolated:  -528.802476

Fermi level: -5.60011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63853    0.13220
  0   340     -5.58930    0.10511
  0   341     -5.58435    0.10237
  0   342     -5.56824    0.09355

  1   339     -5.71226    0.33523
  1   340     -5.63128    0.25658
  1   341     -5.61152    0.23488
  1   342     -5.57451    0.19393



Forces in eV/Ang:
  0 O    -0.00004   -0.01791    2.00469
  1 Ru    0.00005   -0.00734   -2.37173
  2 Ru   -0.00002   -0.00936    1.49261
  3 O    -1.15998    0.00125   -0.56702
  4 O     1.15998    0.00125   -0.56704
  5 O    -0.00001   -0.01739   -0.17750
  6 O     0.00001   -0.01645    0.36816
  7 Ru   -0.00003    0.00003   -0.13216
  8 Ru    0.00002   -0.02315    0.19877
  9 O    -0.78814    0.00254    0.06641
 10 O     0.78822    0.00247    0.06665
 11 O    -0.00034   -0.01265   -0.10160
 12 O     0.00059   -0.00672   -0.02712
 13 Ru    0.00087   -0.03312    0.00114
 14 Ru    0.00144    0.00129    0.01906
 15 O    -0.00056   -0.00209   -0.00562
 16 O     0.00118   -0.00207   -0.00540
 17 O    -0.00345   -0.05210    0.01628
 18 O    -0.00144   -0.00033   -0.00780
 19 Ru    0.00257   -0.01727   -0.00551
 20 Ru    0.00368    0.10372   -0.06153
 21 O    -0.05365    0.05401    0.03736
 22 O     0.05634    0.06132    0.04266
 23 O     0.00247   -0.00802    0.00826
 24 O    -0.00001   -0.00251    1.98119
 25 Ru    0.00005    0.02049   -2.40031
 26 Ru   -0.00000    0.00146    1.51849
 27 O    -1.21610   -0.00303   -0.59330
 28 O     1.21610   -0.00303   -0.59330
 29 O    -0.00004    0.00042   -0.25579
 30 O     0.00001    0.00331    0.36293
 31 Ru   -0.00003    0.01433   -0.16312
 32 Ru    0.00014   -0.04843    0.22723
 33 O    -0.85012   -0.00148    0.01751
 34 O     0.85019   -0.00145    0.01772
 35 O    -0.00025   -0.01474   -0.14051
 36 O    -0.00013    0.00610   -0.02060
 37 Ru    0.00084    0.05129    0.00952
 38 Ru    0.00166   -0.00104    0.00366
 39 O    -0.00174    0.00365   -0.00798
 40 O     0.00227    0.00344   -0.00813
 41 O     0.00062   -0.01135   -0.00586
 42 O    -0.00112   -0.00209   -0.00571
 43 Ru    0.00319    0.01515   -0.02747
 44 Ru   -0.00341    0.04335   -0.01053
 45 O     0.05943    0.03881   -0.14235
 46 O    -0.05560    0.02958   -0.13337
 47 O    -0.00024   -0.00159   -0.00192
 48 O     0.00000    0.02149    1.99926
 49 Ru    0.00004   -0.01350   -2.39559
 50 Ru   -0.00001    0.00768    1.49443
 51 O    -1.21493    0.00183   -0.59196
 52 O     1.21494    0.00182   -0.59198
 53 O    -0.00008    0.01753   -0.21536
 54 O     0.00001    0.01241    0.37084
 55 Ru   -0.00012   -0.01371   -0.17845
 56 Ru    0.00025    0.06656    0.20725
 57 O    -0.86975   -0.00444    0.04298
 58 O     0.86986   -0.00439    0.04324
 59 O    -0.00024    0.02452   -0.11624
 60 O     0.00001   -0.02515   -0.02299
 61 Ru   -0.00026    0.01405    0.02889
 62 Ru    0.00160   -0.00118    0.00121
 63 O     0.00056   -0.00267    0.00128
 64 O    -0.00078   -0.00266    0.00098
 65 O     0.00081   -0.01255    0.00252
 66 O    -0.00132    0.00137   -0.00110
 67 Ru    0.00092    0.00175    0.00067
 68 Ru   -0.00251    0.01547    0.00547
 69 O    -0.00274   -0.00579    0.00121
 70 O     0.00236   -0.00564    0.00158
 71 O    -0.00061   -0.00147   -0.00636
 72 N     0.03178   -0.11035   -0.01043
 73 N    -0.02078   -0.19958    0.14843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.215582    1.873987   23.023254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220952    2.358842   24.026037    ( 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  06:49:41  -4.43   +inf  -528.808619    3      1      
iter:   2  06:52:33  -3.67  -3.02  -529.557884    3      1      
iter:   3  06:55:26  -3.86  -2.18  -528.807243    3      1      
iter:   4  06:58:18  -4.43  -3.17  -528.803392    3      1      
iter:   5  07:01:10  -5.08  -4.14  -528.803186    2      1      
iter:   6  07:04:01  -5.55  -4.33  -528.802745    2      1      
iter:   7  07:06:52  -6.06  -4.79  -528.802704    2      1      
iter:   8  07:09:44  -6.46  -4.81  -528.802593    2      1      
iter:   9  07:12:35  -6.89  -4.95  -528.802538    2      1      
iter:  10  07:15:27  -7.21  -5.13  -528.802458    2      1      
iter:  11  07:18:18  -7.55  -4.86  -528.802835    2      1      

Converged after 11 iterations.

Dipole moment: (-54.111183, -37.689847, 0.263460) |e|*Ang

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

Kinetic:       +327.357637
Potential:     -493.483284
External:        +0.000000
XC:            -377.922052
Entropy (-ST):   -1.821904
Local:          +16.155816
--------------------------
Free energy:   -529.713787
Extrapolated:  -528.802835

Fermi level: -5.59988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63830    0.13220
  0   340     -5.58939    0.10529
  0   341     -5.58449    0.10258
  0   342     -5.56757    0.09331

  1   339     -5.71191    0.33513
  1   340     -5.63151    0.25708
  1   341     -5.61128    0.23487
  1   342     -5.57477    0.19446



Forces in eV/Ang:
  0 O    -0.00004   -0.01780    2.00650
  1 Ru    0.00002   -0.00741   -2.36929
  2 Ru   -0.00001   -0.00920    1.49070
  3 O    -1.15958    0.00121   -0.56690
  4 O     1.15959    0.00121   -0.56691
  5 O     0.00002   -0.01730   -0.17814
  6 O     0.00000   -0.01643    0.36839
  7 Ru   -0.00003   -0.00002   -0.13133
  8 Ru   -0.00005   -0.02308    0.19977
  9 O    -0.78793    0.00254    0.06672
 10 O     0.78801    0.00248    0.06695
 11 O    -0.00034   -0.01263   -0.10152
 12 O     0.00063   -0.00666   -0.02656
 13 Ru    0.00129   -0.03358    0.00313
 14 Ru    0.00142    0.00129    0.02087
 15 O    -0.00069   -0.00211   -0.00477
 16 O     0.00126   -0.00213   -0.00461
 17 O    -0.00680   -0.05175    0.01859
 18 O    -0.00139   -0.00029   -0.00757
 19 Ru    0.00268   -0.01729    0.00180
 20 Ru    0.01554    0.10375   -0.05978
 21 O    -0.05437    0.05337    0.03904
 22 O     0.05694    0.06180    0.04635
 23 O     0.00256   -0.00785    0.01038
 24 O    -0.00000   -0.00243    1.98293
 25 Ru    0.00002    0.02072   -2.39811
 26 Ru   -0.00000    0.00156    1.51662
 27 O    -1.21568   -0.00293   -0.59316
 28 O     1.21569   -0.00293   -0.59317
 29 O    -0.00002    0.00051   -0.25642
 30 O     0.00002    0.00334    0.36306
 31 Ru   -0.00003    0.01444   -0.16234
 32 Ru    0.00009   -0.04844    0.22819
 33 O    -0.84993   -0.00148    0.01778
 34 O     0.84998   -0.00146    0.01797
 35 O    -0.00027   -0.01474   -0.14050
 36 O    -0.00023    0.00611   -0.02000
 37 Ru    0.00115    0.05164    0.01148
 38 Ru    0.00173   -0.00108    0.00545
 39 O    -0.00185    0.00367   -0.00712
 40 O     0.00234    0.00350   -0.00734
 41 O     0.00055   -0.01135   -0.00415
 42 O    -0.00111   -0.00192   -0.00552
 43 Ru    0.00365    0.01519   -0.01954
 44 Ru   -0.00356    0.04322   -0.01007
 45 O     0.05853    0.03961   -0.14057
 46 O    -0.05434    0.02842   -0.12838
 47 O    -0.00038   -0.00143    0.00026
 48 O     0.00001    0.02130    2.00105
 49 Ru    0.00005   -0.01366   -2.39354
 50 Ru   -0.00001    0.00742    1.49256
 51 O    -1.21450    0.00176   -0.59181
 52 O     1.21451    0.00175   -0.59182
 53 O    -0.00005    0.01736   -0.21601
 54 O     0.00001    0.01236    0.37101
 55 Ru   -0.00016   -0.01378   -0.17771
 56 Ru    0.00020    0.06650    0.20822
 57 O    -0.86951   -0.00444    0.04321
 58 O     0.86967   -0.00439    0.04348
 59 O    -0.00026    0.02449   -0.11622
 60 O    -0.00011   -0.02514   -0.02238
 61 Ru   -0.00036    0.01402    0.03114
 62 Ru    0.00167   -0.00114    0.00304
 63 O     0.00047   -0.00266    0.00212
 64 O    -0.00067   -0.00265    0.00182
 65 O     0.00072   -0.01251    0.00430
 66 O    -0.00128    0.00118   -0.00096
 67 Ru    0.00113    0.00171    0.00900
 68 Ru   -0.00244    0.01527    0.00558
 69 O    -0.00312   -0.00584    0.00323
 70 O     0.00271   -0.00570    0.00359
 71 O    -0.00069   -0.00179   -0.00440
 72 N     0.03520   -0.12366   -0.02554
 73 N    -0.01071   -0.20113    0.14540

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.227647    1.873796   23.027947    ( 0.0000,  0.0000,  0.0000)
  73 N      3.209631    2.360375   24.029567    ( 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  07:51:54  -2.94   +inf  -529.325286    3      1      
iter:   2  07:54:46  -1.98  -2.20  -559.556739    35     1      
iter:   3  07:57:37  -2.32  -1.40  -529.261220    4      1      
iter:   4  08:00:29  -2.96  -2.31  -528.879895    4      1      
iter:   5  08:03:21  -3.58  -2.73  -528.840186    3      1      
iter:   6  08:06:13  -3.85  -2.89  -528.808093    3      1      
iter:   7  08:09:06  -4.28  -3.52  -528.804435    2      1      
iter:   8  08:11:58  -4.79  -3.76  -528.806938    2      1      
iter:   9  08:14:50  -5.01  -3.48  -528.802259    2      1      
iter:  10  08:17:42  -5.50  -4.03  -528.802487    2      1      
iter:  11  08:20:34  -5.67  -4.06  -528.801746    2      1      
iter:  12  08:23:27  -5.73  -4.11  -528.800878    2      1      
iter:  13  08:26:19  -6.18  -4.08  -528.800702    2      1      
iter:  14  08:29:11  -6.60  -4.12  -528.801352    2      1      
iter:  15  08:32:03  -6.79  -4.46  -528.801021    2      1      
iter:  16  08:34:55  -6.78  -4.49  -528.801030    2      1      
iter:  17  08:37:46  -7.17  -4.45  -528.801151    2      1      
iter:  18  08:40:40  -7.41  -4.68  -528.801306    2      1      

Converged after 18 iterations.

Dipole moment: (-54.109436, -37.692195, 0.267359) |e|*Ang

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

Kinetic:       +327.169419
Potential:     -493.309658
External:        +0.000000
XC:            -377.903715
Entropy (-ST):   -1.822695
Local:          +16.153995
--------------------------
Free energy:   -529.712654
Extrapolated:  -528.801306

Fermi level: -5.59670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63487    0.13206
  0   340     -5.58615    0.10525
  0   341     -5.58129    0.10257
  0   342     -5.56511    0.09371

  1   339     -5.70911    0.33544
  1   340     -5.62763    0.25631
  1   341     -5.60817    0.23495
  1   342     -5.57140    0.19426



Forces in eV/Ang:
  0 O    -0.00007   -0.01783    2.00049
  1 Ru   -0.00011   -0.00759   -2.37489
  2 Ru    0.00002   -0.00924    1.49680
  3 O    -1.16106    0.00116   -0.56710
  4 O     1.16111    0.00116   -0.56710
  5 O     0.00012   -0.01735   -0.17924
  6 O    -0.00002   -0.01644    0.37150
  7 Ru    0.00003   -0.00011   -0.13236
  8 Ru   -0.00048   -0.02313    0.19777
  9 O    -0.78827    0.00251    0.06698
 10 O     0.78831    0.00249    0.06713
 11 O    -0.00025   -0.01265   -0.10202
 12 O     0.00073   -0.00677   -0.02659
 13 Ru    0.00259   -0.03647    0.00284
 14 Ru    0.00150    0.00130    0.02051
 15 O    -0.00108   -0.00195   -0.00412
 16 O     0.00125   -0.00224   -0.00402
 17 O    -0.01935   -0.04993    0.02622
 18 O    -0.00172   -0.00025   -0.00625
 19 Ru    0.00278   -0.01756   -0.00362
 20 Ru    0.06396    0.10232   -0.05176
 21 O    -0.05609    0.05366    0.03327
 22 O     0.05999    0.06797    0.04904
 23 O     0.00281   -0.00777    0.00766
 24 O     0.00005   -0.00234    1.97681
 25 Ru   -0.00010    0.02090   -2.40364
 26 Ru   -0.00000    0.00172    1.52271
 27 O    -1.21718   -0.00295   -0.59334
 28 O     1.21723   -0.00293   -0.59333
 29 O     0.00006    0.00064   -0.25761
 30 O     0.00002    0.00338    0.36609
 31 Ru    0.00005    0.01451   -0.16340
 32 Ru   -0.00021   -0.04847    0.22624
 33 O    -0.85024   -0.00145    0.01806
 34 O     0.85025   -0.00149    0.01816
 35 O    -0.00036   -0.01474   -0.14099
 36 O     0.00010    0.00596   -0.02072
 37 Ru    0.00197    0.05393    0.01104
 38 Ru    0.00206   -0.00085    0.00545
 39 O    -0.00214    0.00345   -0.00650
 40 O     0.00228    0.00358   -0.00671
 41 O     0.00052   -0.01141   -0.00509
 42 O    -0.00102   -0.00201   -0.00442
 43 Ru    0.00512    0.01545   -0.02501
 44 Ru   -0.00378    0.04407   -0.01040
 45 O     0.05719    0.04098   -0.14682
 46 O    -0.04735    0.01751   -0.11946
 47 O    -0.00158   -0.00123   -0.00339
 48 O     0.00005    0.02123    1.99495
 49 Ru    0.00011   -0.01365   -2.39915
 50 Ru   -0.00000    0.00730    1.49867
 51 O    -1.21602    0.00182   -0.59197
 52 O     1.21602    0.00182   -0.59199
 53 O     0.00005    0.01730   -0.21719
 54 O     0.00001    0.01235    0.37405
 55 Ru   -0.00046   -0.01374   -0.17876
 56 Ru   -0.00008    0.06657    0.20614
 57 O    -0.86962   -0.00442    0.04349
 58 O     0.87013   -0.00438    0.04381
 59 O    -0.00035    0.02451   -0.11670
 60 O     0.00014   -0.02450   -0.02308
 61 Ru   -0.00100    0.01400    0.03132
 62 Ru    0.00204   -0.00135    0.00289
 63 O     0.00033   -0.00265    0.00253
 64 O    -0.00050   -0.00267    0.00223
 65 O     0.00051   -0.01236    0.00351
 66 O    -0.00107    0.00115    0.00016
 67 Ru    0.00223    0.00177    0.00368
 68 Ru   -0.00184    0.01449    0.00530
 69 O    -0.00325   -0.00582    0.00049
 70 O     0.00209   -0.00555    0.00080
 71 O    -0.00152   -0.00190   -0.00832
 72 N    -0.15817   -0.09789   -0.09439
 73 N     0.05569   -0.17989    0.06912

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.222339    1.874249   23.026453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214069    2.359774   24.028584    ( 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  09:20:17  -3.75   +inf  -528.804071    3      1      
iter:   2  09:23:09  -3.99  -3.23  -529.009441    3      1      
iter:   3  09:26:01  -4.10  -2.47  -528.810225    3      1      
iter:   4  09:28:52  -4.53  -3.00  -528.802747    3      1      
iter:   5  09:31:44  -5.19  -4.23  -528.802324    2      1      
iter:   6  09:34:35  -5.46  -4.48  -528.802307    2      1      
iter:   7  09:37:26  -5.74  -4.62  -528.802148    2      1      
iter:   8  09:40:18  -6.15  -4.53  -528.802851    2      1      
iter:   9  09:43:09  -6.40  -4.19  -528.802048    2      1      
iter:  10  09:46:00  -6.63  -4.54  -528.802378    2      1      
iter:  11  09:48:51  -6.87  -4.53  -528.802123    2      1      
iter:  12  09:51:42  -7.17  -4.73  -528.802270    2      1      
iter:  13  09:54:34  -7.47  -4.86  -528.802202    2      1      

Converged after 13 iterations.

Dipole moment: (-54.110582, -37.691438, 0.267121) |e|*Ang

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

Kinetic:       +327.313661
Potential:     -493.438367
External:        +0.000000
XC:            -377.919472
Entropy (-ST):   -1.822456
Local:          +16.153204
--------------------------
Free energy:   -529.713430
Extrapolated:  -528.802202

Fermi level: -5.59711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63530    0.13208
  0   340     -5.58637    0.10515
  0   341     -5.58143    0.10242
  0   342     -5.56548    0.09369

  1   339     -5.70943    0.33537
  1   340     -5.62815    0.25644
  1   341     -5.60853    0.23490
  1   342     -5.57155    0.19398



Forces in eV/Ang:
  0 O    -0.00005   -0.01789    2.00405
  1 Ru   -0.00005   -0.00702   -2.37126
  2 Ru    0.00001   -0.00928    1.49537
  3 O    -1.16062    0.00139   -0.56590
  4 O     1.16065    0.00139   -0.56591
  5 O     0.00008   -0.01735   -0.17718
  6 O    -0.00001   -0.01647    0.36880
  7 Ru    0.00000    0.00028   -0.13151
  8 Ru   -0.00029   -0.02310    0.19866
  9 O    -0.78833    0.00266    0.06657
 10 O     0.78838    0.00262    0.06678
 11 O    -0.00030   -0.01265   -0.10180
 12 O     0.00070   -0.00673   -0.02720
 13 Ru    0.00194   -0.03494    0.00111
 14 Ru    0.00132    0.00129    0.01899
 15 O    -0.00084   -0.00185   -0.00568
 16 O     0.00107   -0.00196   -0.00545
 17 O    -0.01497   -0.05097    0.02396
 18 O    -0.00164   -0.00029   -0.00753
 19 Ru    0.00071   -0.01724   -0.00647
 20 Ru    0.05024    0.10222   -0.06253
 21 O    -0.05483    0.05556    0.03620
 22 O     0.05803    0.06381    0.04473
 23 O    -0.00100   -0.00802    0.00893
 24 O     0.00002   -0.00282    1.98052
 25 Ru   -0.00004    0.02026   -2.39996
 26 Ru   -0.00000    0.00119    1.52109
 27 O    -1.21674   -0.00319   -0.59218
 28 O     1.21677   -0.00318   -0.59218
 29 O     0.00004    0.00024   -0.25547
 30 O     0.00002    0.00323    0.36369
 31 Ru    0.00002    0.01413   -0.16243
 32 Ru   -0.00007   -0.04875    0.22720
 33 O    -0.85031   -0.00160    0.01765
 34 O     0.85034   -0.00161    0.01781
 35 O    -0.00032   -0.01485   -0.14075
 36 O    -0.00019    0.00586   -0.02114
 37 Ru    0.00153    0.05286    0.00942
 38 Ru    0.00192   -0.00125    0.00367
 39 O    -0.00194    0.00340   -0.00806
 40 O     0.00213    0.00332   -0.00816
 41 O     0.00053   -0.01153   -0.00643
 42 O    -0.00093   -0.00238   -0.00560
 43 Ru    0.00242    0.01523   -0.02898
 44 Ru   -0.00371    0.04440   -0.01236
 45 O     0.05851    0.03823   -0.14436
 46 O    -0.05214    0.02484   -0.12793
 47 O    -0.00077   -0.00185   -0.00191
 48 O     0.00002    0.02176    1.99863
 49 Ru    0.00008   -0.01358   -2.39490
 50 Ru   -0.00001    0.00789    1.49701
 51 O    -1.21562    0.00183   -0.59090
 52 O     1.21563    0.00182   -0.59093
 53 O     0.00000    0.01769   -0.21500
 54 O     0.00002    0.01250    0.37168
 55 Ru   -0.00032   -0.01375   -0.17777
 56 Ru    0.00006    0.06684    0.20715
 57 O    -0.86977   -0.00445    0.04313
 58 O     0.87011   -0.00440    0.04343
 59 O    -0.00032    0.02462   -0.11647
 60 O    -0.00013   -0.02464   -0.02340
 61 Ru   -0.00071    0.01398    0.02912
 62 Ru    0.00187   -0.00095    0.00121
 63 O     0.00056   -0.00267    0.00106
 64 O    -0.00074   -0.00268    0.00077
 65 O     0.00062   -0.01233    0.00204
 66 O    -0.00107    0.00155   -0.00107
 67 Ru    0.00171    0.00180   -0.00049
 68 Ru   -0.00207    0.01517    0.00505
 69 O    -0.00263   -0.00580    0.00054
 70 O     0.00164   -0.00566    0.00105
 71 O    -0.00120   -0.00119   -0.00654
 72 N    -0.02563   -0.13783   -0.07844
 73 N     0.03702   -0.18846    0.11608

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.221973    1.874461   23.026523    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213394    2.359764   24.028772    ( 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  10:25:47  -5.73   +inf  -528.800940    2      1      
iter:   2  10:28:41  -4.72  -3.55  -528.893956    3      1      
iter:   3  10:31:34  -4.74  -2.65  -528.801957    2      1      
iter:   4  10:34:27  -5.60  -4.17  -528.802139    2      1      
iter:   5  10:37:21  -6.20  -4.51  -528.802155    2      1      
iter:   6  10:40:14  -6.62  -4.76  -528.802184    2      1      
iter:   7  10:43:07  -6.97  -5.16  -528.802143    2      1      
iter:   8  10:45:59  -7.57  -4.94  -528.802316    2      1      

Converged after 8 iterations.

Dipole moment: (-54.110002, -37.691377, 0.266589) |e|*Ang

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

Kinetic:       +327.301622
Potential:     -493.432072
External:        +0.000000
XC:            -377.915056
Entropy (-ST):   -1.822198
Local:          +16.154289
--------------------------
Free energy:   -529.713415
Extrapolated:  -528.802316

Fermi level: -5.59776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63598    0.13209
  0   340     -5.58704    0.10516
  0   341     -5.58213    0.10244
  0   342     -5.56599    0.09360

  1   339     -5.70999    0.33529
  1   340     -5.62902    0.25667
  1   341     -5.60914    0.23485
  1   342     -5.57229    0.19407



Forces in eV/Ang:
  0 O    -0.00006   -0.01788    2.00464
  1 Ru   -0.00005   -0.00730   -2.37216
  2 Ru    0.00001   -0.00929    1.49084
  3 O    -1.15939    0.00121   -0.56781
  4 O     1.15943    0.00121   -0.56782
  5 O     0.00007   -0.01735   -0.17773
  6 O    -0.00001   -0.01643    0.36779
  7 Ru    0.00001    0.00003   -0.13211
  8 Ru   -0.00029   -0.02313    0.19857
  9 O    -0.78788    0.00248    0.06613
 10 O     0.78794    0.00245    0.06631
 11 O    -0.00029   -0.01269   -0.10171
 12 O     0.00069   -0.00670   -0.02702
 13 Ru    0.00199   -0.03507    0.00176
 14 Ru    0.00139    0.00126    0.01946
 15 O    -0.00079   -0.00210   -0.00536
 16 O     0.00110   -0.00221   -0.00518
 17 O    -0.01371   -0.05155    0.02385
 18 O    -0.00160   -0.00033   -0.00762
 19 Ru    0.00231   -0.01734   -0.00377
 20 Ru    0.04350    0.10558   -0.05554
 21 O    -0.05488    0.05417    0.03681
 22 O     0.05808    0.06529    0.04801
 23 O     0.00245   -0.00785    0.01156
 24 O     0.00003   -0.00252    1.98119
 25 Ru   -0.00005    0.02054   -2.40086
 26 Ru   -0.00000    0.00142    1.51681
 27 O    -1.21552   -0.00296   -0.59408
 28 O     1.21555   -0.00295   -0.59408
 29 O     0.00003    0.00053   -0.25606
 30 O     0.00002    0.00339    0.36246
 31 Ru    0.00002    0.01435   -0.16308
 32 Ru   -0.00007   -0.04848    0.22707
 33 O    -0.84987   -0.00141    0.01722
 34 O     0.84990   -0.00143    0.01735
 35 O    -0.00032   -0.01468   -0.14067
 36 O    -0.00004    0.00607   -0.02073
 37 Ru    0.00156    0.05303    0.01020
 38 Ru    0.00191   -0.00104    0.00417
 39 O    -0.00190    0.00364   -0.00774
 40 O     0.00216    0.00357   -0.00790
 41 O     0.00057   -0.01130   -0.00543
 42 O    -0.00109   -0.00216   -0.00565
 43 Ru    0.00404    0.01514   -0.02539
 44 Ru   -0.00352    0.04398   -0.00873
 45 O     0.05823    0.03984   -0.14323
 46 O    -0.05116    0.02262   -0.12390
 47 O    -0.00090   -0.00163    0.00059
 48 O     0.00003    0.02147    1.99931
 49 Ru    0.00008   -0.01360   -2.39601
 50 Ru   -0.00001    0.00764    1.49275
 51 O    -1.21436    0.00179   -0.59269
 52 O     1.21436    0.00178   -0.59271
 53 O     0.00000    0.01739   -0.21568
 54 O     0.00001    0.01232    0.37040
 55 Ru   -0.00033   -0.01374   -0.17839
 56 Ru    0.00005    0.06660    0.20709
 57 O    -0.86938   -0.00444    0.04265
 58 O     0.86974   -0.00439    0.04296
 59 O    -0.00031    0.02448   -0.11639
 60 O     0.00002   -0.02500   -0.02312
 61 Ru   -0.00074    0.01396    0.02998
 62 Ru    0.00188   -0.00115    0.00171
 63 O     0.00055   -0.00264    0.00134
 64 O    -0.00072   -0.00266    0.00105
 65 O     0.00063   -0.01243    0.00307
 66 O    -0.00118    0.00140   -0.00105
 67 Ru    0.00174    0.00185    0.00287
 68 Ru   -0.00197    0.01478    0.00723
 69 O    -0.00280   -0.00589    0.00197
 70 O     0.00184   -0.00566    0.00237
 71 O    -0.00108   -0.00152   -0.00420
 72 N    -0.08327   -0.12991   -0.08732
 73 N     0.02376   -0.18232    0.10475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.216533    1.875174   23.025606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215061    2.359482   24.029177    ( 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  11:34:11  -3.95   +inf  -528.854397    3      1      
iter:   2  11:37:03  -2.91  -2.65  -533.010880    2      1      
iter:   3  11:39:55  -3.09  -1.80  -528.819162    3      1      
iter:   4  11:42:48  -3.80  -3.06  -528.808349    3      1      
iter:   5  11:45:41  -4.55  -3.51  -528.806584    3      1      
iter:   6  11:48:33  -4.86  -3.59  -528.803830    2      1      
iter:   7  11:51:26  -5.29  -4.10  -528.803264    2      1      
iter:   8  11:54:18  -5.64  -4.29  -528.802947    2      1      
iter:   9  11:57:11  -5.96  -4.38  -528.802395    2      1      
iter:  10  12:00:04  -6.47  -4.48  -528.802760    2      1      
iter:  11  12:02:57  -6.67  -4.48  -528.802846    2      1      
iter:  12  12:05:50  -6.76  -4.30  -528.802126    2      1      
iter:  13  12:08:44  -6.98  -4.27  -528.802434    2      1      
iter:  14  12:11:37  -7.33  -4.93  -528.802409    2      1      
iter:  15  12:14:30  -7.53  -4.96  -528.802352    2      1      

Converged after 15 iterations.

Dipole moment: (-54.111299, -37.690151, 0.265468) |e|*Ang

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

Kinetic:       +327.183163
Potential:     -493.334224
External:        +0.000000
XC:            -377.893145
Entropy (-ST):   -1.822685
Local:          +16.153197
--------------------------
Free energy:   -529.713694
Extrapolated:  -528.802352

Fermi level: -5.59900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63725    0.13211
  0   340     -5.58804    0.10503
  0   341     -5.58314    0.10232
  0   342     -5.56755    0.09378

  1   339     -5.71133    0.33538
  1   340     -5.62982    0.25620
  1   341     -5.61041    0.23489
  1   342     -5.57318    0.19370



Forces in eV/Ang:
  0 O    -0.00005   -0.01785    2.00247
  1 Ru    0.00001   -0.00773   -2.37389
  2 Ru   -0.00001   -0.00927    1.49386
  3 O    -1.16082    0.00112   -0.56693
  4 O     1.16083    0.00112   -0.56695
  5 O     0.00003   -0.01736   -0.17774
  6 O     0.00001   -0.01643    0.36799
  7 Ru   -0.00001   -0.00018   -0.13319
  8 Ru   -0.00012   -0.02313    0.19742
  9 O    -0.78836    0.00250    0.06631
 10 O     0.78842    0.00245    0.06653
 11 O    -0.00033   -0.01268   -0.10165
 12 O     0.00064   -0.00674   -0.02719
 13 Ru    0.00117   -0.03474    0.00028
 14 Ru    0.00140    0.00129    0.01877
 15 O    -0.00070   -0.00203   -0.00542
 16 O     0.00111   -0.00207   -0.00517
 17 O    -0.00822   -0.05314    0.02079
 18 O    -0.00151   -0.00038   -0.00699
 19 Ru    0.00110   -0.01710   -0.00743
 20 Ru    0.02590    0.11025   -0.05084
 21 O    -0.05453    0.05656    0.03874
 22 O     0.05770    0.06341    0.04392
 23 O    -0.00068   -0.00782    0.00908
 24 O     0.00001   -0.00220    1.97882
 25 Ru    0.00001    0.02097   -2.40260
 26 Ru   -0.00000    0.00184    1.51981
 27 O    -1.21693   -0.00288   -0.59320
 28 O     1.21695   -0.00287   -0.59320
 29 O    -0.00001    0.00070   -0.25610
 30 O     0.00002    0.00340    0.36248
 31 Ru   -0.00001    0.01456   -0.16420
 32 Ru    0.00005   -0.04840    0.22571
 33 O    -0.85036   -0.00146    0.01739
 34 O     0.85040   -0.00145    0.01757
 35 O    -0.00028   -0.01478   -0.14062
 36 O    -0.00006    0.00582   -0.02094
 37 Ru    0.00093    0.05311    0.00887
 38 Ru    0.00177   -0.00103    0.00333
 39 O    -0.00187    0.00358   -0.00780
 40 O     0.00221    0.00343   -0.00791
 41 O     0.00059   -0.01125   -0.00650
 42 O    -0.00096   -0.00240   -0.00495
 43 Ru    0.00203    0.01478   -0.02910
 44 Ru   -0.00345    0.04323   -0.00714
 45 O     0.05871    0.03695   -0.14100
 46 O    -0.05369    0.02709   -0.13162
 47 O    -0.00061   -0.00227   -0.00259
 48 O     0.00001    0.02113    1.99694
 49 Ru    0.00006   -0.01360   -2.39837
 50 Ru   -0.00001    0.00720    1.49576
 51 O    -1.21575    0.00181   -0.59183
 52 O     1.21575    0.00180   -0.59185
 53 O    -0.00004    0.01723   -0.21569
 54 O     0.00001    0.01231    0.37042
 55 Ru   -0.00022   -0.01373   -0.17967
 56 Ru    0.00017    0.06652    0.20574
 57 O    -0.86991   -0.00442    0.04279
 58 O     0.87014   -0.00437    0.04307
 59 O    -0.00028    0.02458   -0.11634
 60 O     0.00004   -0.02505   -0.02342
 61 Ru   -0.00048    0.01397    0.02879
 62 Ru    0.00172   -0.00120    0.00086
 63 O     0.00055   -0.00265    0.00134
 64 O    -0.00075   -0.00265    0.00106
 65 O     0.00074   -0.01242    0.00190
 66 O    -0.00114    0.00169   -0.00032
 67 Ru    0.00121    0.00195   -0.00340
 68 Ru   -0.00232    0.01516    0.00825
 69 O    -0.00258   -0.00574    0.00010
 70 O     0.00192   -0.00560    0.00048
 71 O    -0.00093   -0.00094   -0.00728
 72 N    -0.00054   -0.11480    0.01658
 73 N     0.04472   -0.22497    0.03020

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.216387    1.875137   23.026221    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215422    2.359578   24.029556    ( 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  12:46:43  -4.75   +inf  -528.889827    3      1      
iter:   2  12:49:37  -2.96  -2.67  -533.004563    3      1      
iter:   3  12:52:31  -3.21  -1.77  -528.821807    3      1      
iter:   4  12:55:24  -3.90  -2.93  -528.803775    3      1      
iter:   5  12:58:17  -4.62  -3.85  -528.802603    2      1      
iter:   6  13:01:10  -5.05  -4.01  -528.802988    2      1      
iter:   7  13:04:02  -5.43  -4.36  -528.802925    2      1      
iter:   8  13:06:56  -5.89  -4.63  -528.802614    2      1      
iter:   9  13:09:48  -6.30  -4.74  -528.802746    2      1      
iter:  10  13:12:41  -6.73  -4.71  -528.802639    2      1      
iter:  11  13:15:34  -7.15  -4.82  -528.802512    2      1      
iter:  12  13:18:27  -7.35  -4.90  -528.802639    2      1      
iter:  13  13:21:20  -7.67  -4.91  -528.802463    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111144, -37.690486, 0.266234) |e|*Ang

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

Kinetic:       +327.264086
Potential:     -493.410503
External:        +0.000000
XC:            -377.899452
Entropy (-ST):   -1.822495
Local:          +16.154654
--------------------------
Free energy:   -529.713711
Extrapolated:  -528.802463

Fermi level: -5.59835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63654    0.13207
  0   340     -5.58750    0.10509
  0   341     -5.58257    0.10236
  0   342     -5.56679    0.09372

  1   339     -5.71070    0.33539
  1   340     -5.62926    0.25630
  1   341     -5.60975    0.23488
  1   342     -5.57263    0.19381



Forces in eV/Ang:
  0 O    -0.00005   -0.01784    2.00377
  1 Ru    0.00000   -0.00722   -2.37364
  2 Ru   -0.00001   -0.00922    1.49287
  3 O    -1.16077    0.00131   -0.56705
  4 O     1.16078    0.00131   -0.56706
  5 O     0.00003   -0.01733   -0.17747
  6 O     0.00001   -0.01642    0.36802
  7 Ru   -0.00001    0.00013   -0.13193
  8 Ru   -0.00012   -0.02309    0.19822
  9 O    -0.78810    0.00258    0.06627
 10 O     0.78817    0.00253    0.06649
 11 O    -0.00031   -0.01263   -0.10123
 12 O     0.00062   -0.00670   -0.02659
 13 Ru    0.00129   -0.03489    0.00273
 14 Ru    0.00141    0.00131    0.01950
 15 O    -0.00067   -0.00203   -0.00539
 16 O     0.00116   -0.00209   -0.00517
 17 O    -0.00806   -0.05276    0.02422
 18 O    -0.00159   -0.00032   -0.00629
 19 Ru    0.00192   -0.01734   -0.00665
 20 Ru    0.02298    0.10899   -0.05095
 21 O    -0.05475    0.05586    0.03788
 22 O     0.05787    0.06397    0.04484
 23 O     0.00136   -0.00775    0.00918
 24 O     0.00001   -0.00261    1.98023
 25 Ru    0.00001    0.02050   -2.40238
 26 Ru   -0.00000    0.00135    1.51875
 27 O    -1.21686   -0.00310   -0.59331
 28 O     1.21688   -0.00310   -0.59332
 29 O    -0.00001    0.00038   -0.25574
 30 O     0.00002    0.00329    0.36279
 31 Ru   -0.00001    0.01425   -0.16281
 32 Ru    0.00005   -0.04856    0.22673
 33 O    -0.85010   -0.00152    0.01730
 34 O     0.85015   -0.00151    0.01747
 35 O    -0.00028   -0.01478   -0.14014
 36 O    -0.00007    0.00578   -0.02040
 37 Ru    0.00105    0.05339    0.01127
 38 Ru    0.00176   -0.00095    0.00437
 39 O    -0.00186    0.00357   -0.00787
 40 O     0.00228    0.00344   -0.00800
 41 O     0.00060   -0.01109   -0.00528
 42 O    -0.00106   -0.00194   -0.00420
 43 Ru    0.00304    0.01512   -0.02852
 44 Ru   -0.00352    0.04407   -0.00814
 45 O     0.05817    0.03748   -0.14152
 46 O    -0.05294    0.02594   -0.12959
 47 O    -0.00061   -0.00157   -0.00140
 48 O     0.00001    0.02150    1.99835
 49 Ru    0.00006   -0.01362   -2.39750
 50 Ru   -0.00001    0.00765    1.49468
 51 O    -1.21575    0.00183   -0.59197
 52 O     1.21576    0.00182   -0.59199
 53 O    -0.00004    0.01751   -0.21532
 54 O     0.00001    0.01239    0.37076
 55 Ru   -0.00021   -0.01374   -0.17818
 56 Ru    0.00017    0.06665    0.20675
 57 O    -0.86967   -0.00444    0.04280
 58 O     0.86989   -0.00439    0.04307
 59 O    -0.00027    0.02453   -0.11583
 60 O     0.00002   -0.02493   -0.02280
 61 Ru   -0.00047    0.01393    0.03146
 62 Ru    0.00171   -0.00130    0.00194
 63 O     0.00044   -0.00265    0.00140
 64 O    -0.00064   -0.00265    0.00111
 65 O     0.00074   -0.01264    0.00317
 66 O    -0.00121    0.00118    0.00034
 67 Ru    0.00124    0.00183   -0.00054
 68 Ru   -0.00233    0.01452    0.00791
 69 O    -0.00250   -0.00577    0.00093
 70 O     0.00191   -0.00560    0.00126
 71 O    -0.00092   -0.00172   -0.00608
 72 N    -0.01303   -0.11271    0.00837
 73 N     0.03456   -0.21376    0.03856

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.215301    1.874954   23.030639    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217383    2.360403   24.032441    ( 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  13:39:01  -4.13   +inf  -528.831090    3      1      
iter:   2  13:41:54  -3.50  -2.95  -529.956568    3      1      
iter:   3  13:44:46  -3.67  -2.03  -528.804633    3      1      
iter:   4  13:47:38  -4.43  -3.45  -528.803218    3      1      
iter:   5  13:50:45  -5.01  -4.26  -528.802849    2      1      
iter:   6  13:53:53  -5.49  -4.48  -528.802658    2      1      
iter:   7  13:57:01  -5.80  -4.56  -528.802198    2      1      
iter:   8  14:00:09  -5.87  -4.44  -528.803723    2      1      
iter:   9  14:03:18  -6.46  -3.91  -528.802268    2      1      
iter:  10  14:06:26  -6.81  -4.59  -528.802378    2      1      
iter:  11  14:09:34  -7.02  -4.54  -528.802429    2      1      
iter:  12  14:12:42  -7.04  -4.88  -528.802567    2      1      
iter:  13  14:15:50  -7.45  -4.81  -528.802514    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111095, -37.693506, 0.269947) |e|*Ang

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

Kinetic:       +327.319298
Potential:     -493.455938
External:        +0.000000
XC:            -377.911823
Entropy (-ST):   -1.822299
Local:          +16.157099
--------------------------
Free energy:   -529.713663
Extrapolated:  -528.802514

Fermi level: -5.59482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63284    0.13198
  0   340     -5.58413    0.10518
  0   341     -5.57930    0.10250
  0   342     -5.56324    0.09371

  1   339     -5.70723    0.33544
  1   340     -5.62592    0.25651
  1   341     -5.60621    0.23486
  1   342     -5.56937    0.19410



Forces in eV/Ang:
  0 O    -0.00005   -0.01793    2.00383
  1 Ru    0.00002   -0.00772   -2.37247
  2 Ru   -0.00001   -0.00934    1.49255
  3 O    -1.16017    0.00106   -0.56722
  4 O     1.16018    0.00107   -0.56723
  5 O     0.00001   -0.01741   -0.17732
  6 O     0.00001   -0.01647    0.36806
  7 Ru   -0.00001   -0.00016   -0.13243
  8 Ru   -0.00007   -0.02314    0.19797
  9 O    -0.78790    0.00250    0.06634
 10 O     0.78797    0.00244    0.06657
 11 O    -0.00033   -0.01264   -0.10127
 12 O     0.00061   -0.00674   -0.02637
 13 Ru    0.00107   -0.03691    0.00393
 14 Ru    0.00142    0.00124    0.02023
 15 O    -0.00064   -0.00211   -0.00513
 16 O     0.00115   -0.00213   -0.00489
 17 O    -0.00648   -0.05123    0.03499
 18 O    -0.00155   -0.00033   -0.00690
 19 Ru    0.00191   -0.01752   -0.00558
 20 Ru    0.01675    0.10730   -0.04633
 21 O    -0.05632    0.05807    0.03992
 22 O     0.05933    0.06531    0.04558
 23 O     0.00123   -0.00765    0.01143
 24 O     0.00000   -0.00213    1.98030
 25 Ru    0.00002    0.02091   -2.40111
 26 Ru   -0.00000    0.00186    1.51853
 27 O    -1.21629   -0.00286   -0.59349
 28 O     1.21631   -0.00286   -0.59350
 29 O    -0.00002    0.00081   -0.25572
 30 O     0.00002    0.00344    0.36255
 31 Ru   -0.00001    0.01448   -0.16329
 32 Ru    0.00008   -0.04840    0.22625
 33 O    -0.84988   -0.00144    0.01737
 34 O     0.84994   -0.00143    0.01756
 35 O    -0.00026   -0.01470   -0.14030
 36 O    -0.00008    0.00579   -0.02054
 37 Ru    0.00090    0.05505    0.01202
 38 Ru    0.00173   -0.00084    0.00527
 39 O    -0.00178    0.00363   -0.00757
 40 O     0.00220    0.00346   -0.00769
 41 O     0.00063   -0.01106   -0.00506
 42 O    -0.00105   -0.00192   -0.00517
 43 Ru    0.00290    0.01524   -0.02732
 44 Ru   -0.00355    0.04518   -0.00990
 45 O     0.05421    0.03327   -0.13543
 46 O    -0.04957    0.02333   -0.12546
 47 O    -0.00037   -0.00128    0.00093
 48 O     0.00001    0.02115    1.99840
 49 Ru    0.00005   -0.01354   -2.39677
 50 Ru   -0.00001    0.00725    1.49449
 51 O    -1.21509    0.00185   -0.59213
 52 O     1.21510    0.00184   -0.59215
 53 O    -0.00005    0.01719   -0.21530
 54 O     0.00001    0.01230    0.37046
 55 Ru   -0.00018   -0.01369   -0.17877
 56 Ru    0.00020    0.06652    0.20620
 57 O    -0.86948   -0.00443    0.04280
 58 O     0.86967   -0.00437    0.04308
 59 O    -0.00026    0.02445   -0.11600
 60 O     0.00003   -0.02446   -0.02281
 61 Ru   -0.00041    0.01393    0.03212
 62 Ru    0.00167   -0.00134    0.00276
 63 O     0.00045   -0.00264    0.00149
 64 O    -0.00066   -0.00264    0.00120
 65 O     0.00078   -0.01259    0.00363
 66 O    -0.00123    0.00114   -0.00055
 67 Ru    0.00116    0.00197    0.00268
 68 Ru   -0.00242    0.01352    0.00644
 69 O    -0.00215   -0.00583    0.00194
 70 O     0.00160   -0.00569    0.00233
 71 O    -0.00081   -0.00202   -0.00421
 72 N    -0.01917   -0.14117   -0.11608
 73 N     0.04157   -0.15750    0.11234

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.215539    1.873974   23.031183    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217807    2.360804   24.032346    ( 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  15:04:21  -5.00   +inf  -528.812678    3      1      
iter:   2  15:07:28  -3.49  -2.93  -530.087342    2      1      
iter:   3  15:10:35  -3.64  -2.06  -528.802941    3      1      
iter:   4  15:13:43  -4.55  -3.57  -528.803839    3      1      
iter:   5  15:16:52  -5.17  -3.84  -528.803346    3      1      
iter:   6  15:19:59  -5.58  -4.27  -528.802831    2      1      
iter:   7  15:23:07  -5.99  -4.65  -528.802655    2      1      
iter:   8  15:26:15  -6.49  -4.86  -528.802712    2      1      
iter:   9  15:29:22  -6.73  -4.79  -528.802432    2      1      
iter:  10  15:32:30  -7.21  -4.81  -528.802573    2      1      
iter:  11  15:35:38  -7.52  -4.90  -528.802482    2      1      

Converged after 11 iterations.

Dipole moment: (-54.111033, -37.693377, 0.270062) |e|*Ang

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

Kinetic:       +327.319823
Potential:     -493.457080
External:        +0.000000
XC:            -377.908422
Entropy (-ST):   -1.822391
Local:          +16.154392
--------------------------
Free energy:   -529.713677
Extrapolated:  -528.802482

Fermi level: -5.59507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -5.63298    0.13193
  0   340     -5.58426    0.10511
  0   341     -5.57938    0.10241
  0   342     -5.56367    0.09381

  1   339     -5.70755    0.33550
  1   340     -5.62600    0.25632
  1   341     -5.60647    0.23488
  1   342     -5.56941    0.19387



Forces in eV/Ang:
  0 O    -0.00005   -0.01786    2.00395
  1 Ru    0.00002   -0.00724   -2.37458
  2 Ru   -0.00001   -0.00923    1.49094
  3 O    -1.15998    0.00129   -0.56797
  4 O     1.15999    0.00129   -0.56799
  5 O     0.00002   -0.01736   -0.17790
  6 O     0.00001   -0.01642    0.36717
  7 Ru   -0.00002    0.00017   -0.13330
  8 Ru   -0.00008   -0.02311    0.19727
  9 O    -0.78806    0.00261    0.06560
 10 O     0.78813    0.00255    0.06583
 11 O    -0.00033   -0.01268   -0.10184
 12 O     0.00062   -0.00670   -0.02693
 13 Ru    0.00114   -0.03751    0.00069
 14 Ru    0.00143    0.00121    0.01859
 15 O    -0.00068   -0.00207   -0.00554
 16 O     0.00121   -0.00209   -0.00534
 17 O    -0.00658   -0.04924    0.03374
 18 O    -0.00146   -0.00034   -0.00719
 19 Ru    0.00222   -0.01745   -0.00755
 20 Ru    0.01685    0.10017   -0.04958
 21 O    -0.05602    0.05768    0.03916
 22 O     0.05890    0.06565    0.04564
 23 O     0.00194   -0.00763    0.01302
 24 O     0.00000   -0.00263    1.98040
 25 Ru    0.00002    0.02054   -2.40335
 26 Ru   -0.00000    0.00141    1.51679
 27 O    -1.21610   -0.00305   -0.59423
 28 O     1.21611   -0.00304   -0.59424
 29 O    -0.00002    0.00048   -0.25618
 30 O     0.00002    0.00331    0.36194
 31 Ru   -0.00002    0.01424   -0.16431
 32 Ru    0.00008   -0.04869    0.22566
 33 O    -0.85002   -0.00155    0.01671
 34 O     0.85008   -0.00153    0.01689
 35 O    -0.00027   -0.01477   -0.14079
 36 O    -0.00009    0.00582   -0.02118
 37 Ru    0.00097    0.05511    0.00857
 38 Ru    0.00173   -0.00108    0.00353
 39 O    -0.00173    0.00358   -0.00787
 40 O     0.00218    0.00342   -0.00802
 41 O     0.00060   -0.01128   -0.00612
 42 O    -0.00106   -0.00230   -0.00530
 43 Ru    0.00316    0.01529   -0.02943
 44 Ru   -0.00348    0.04493   -0.00716
 45 O     0.05410    0.03359   -0.13532
 46 O    -0.04942    0.02266   -0.12427
 47 O    -0.00044   -0.00187    0.00154
 48 O     0.00001    0.02155    1.99853
 49 Ru    0.00005   -0.01365   -2.39838
 50 Ru   -0.00001    0.00761    1.49271
 51 O    -1.21495    0.00179   -0.59288
 52 O     1.21496    0.00178   -0.59290
 53 O    -0.00005    0.01746   -0.21574
 54 O     0.00001    0.01239    0.36990
 55 Ru   -0.00018   -0.01376   -0.17961
 56 Ru    0.00019    0.06677    0.20563
 57 O    -0.86962   -0.00444    0.04224
 58 O     0.86981   -0.00438    0.04251
 59 O    -0.00026    0.02455   -0.11649
 60 O     0.00002   -0.02416   -0.02333
 61 Ru   -0.00041    0.01402    0.02889
 62 Ru    0.00168   -0.00105    0.00103
 63 O     0.00051   -0.00267    0.00107
 64 O    -0.00072   -0.00266    0.00077
 65 O     0.00076   -0.01253    0.00269
 66 O    -0.00124    0.00151   -0.00073
 67 Ru    0.00116    0.00193   -0.00106
 68 Ru   -0.00240    0.01414    0.00932
 69 O    -0.00211   -0.00584    0.00184
 70 O     0.00158   -0.00568    0.00219
 71 O    -0.00077   -0.00140   -0.00356
 72 N    -0.01698   -0.16628   -0.11075
 73 N     0.04873   -0.17795    0.12788

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 N                
          ORu   N   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      3.215783    1.870790   23.032486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220172    2.362106   24.031892    ( 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  16:07:51  -4.22   +inf  -528.814185    3      1      
iter:   2  16:10:59  -3.95  -3.17  -529.127603    3      1      
iter:   3  16:14:07  -4.04  -2.29  -528.807553    3      1      
iter:   4  16:17:16  -4.65  -3.41  -528.802906    3      1      
iter:   5  16:20:24  -5.32  -4.31  -528.802955    2      1      
iter:   6  16:23:32  -5.75  -4.29  -528.802519    2      1      
iter:   7  16:26:41  -5.93  -4.65  -528.802506    2      1      
iter:   8  16:29:51  -6.33  -4.75  -528.802461    2      1      
iter:   9  16:33:00  -6.72  -4.89  -528.802297    2      1      
