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

User:   hao@node054.cluster
Date:   Thu Feb 10 14:33:18 2022
Arch:   x86_64
Pid:    70854
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: 88.90 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                     
                                  
          ORu   O N RuO           
            O   N                 
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.191389    1.581427   22.639380    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226040    4.766702   22.487194    ( 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  14:38:34  +0.78   +inf  -646.878605    3      1      
iter:   2  14:42:31  -0.09  -1.01  -602.409296    34     1      
iter:   3  14:46:26  +0.97  -1.07  -1338.196910    37     1      
iter:   4  14:50:06  -0.21  -0.74  -696.399588    38     1      
iter:   5  14:53:49  -0.18  -1.06  -541.828899    37     1      
iter:   6  14:57:33  -0.50  -1.35  -526.398640    36     1      
iter:   7  15:01:16  -0.79  -1.44  -524.803312    4      1      
iter:   8  15:04:59  -0.74  -1.47  -525.416979    37     1      
iter:   9  15:08:35  -1.17  -1.48  -524.747171    37     1      
iter:  10  15:11:47  -0.75  -1.52  -528.061695    36     1      
iter:  11  15:14:59  -1.37  -1.50  -525.619878    3      1      
iter:  12  15:18:11  -1.62  -1.57  -523.438109    3      1      
iter:  13  15:22:04  -1.89  -1.66  -524.533815    3      1      
iter:  14  15:26:00  -1.96  -1.67  -524.452645    34     1      
iter:  15  15:29:56  -1.98  -1.81  -524.894358    3      1      
iter:  16  15:33:53  -1.96  -1.91  -525.386054    3      1      
iter:  17  15:37:50  -2.39  -1.85  -524.359988    4      1      
iter:  18  15:41:47  -2.85  -1.99  -523.155235    3      1      
iter:  19  15:45:47  -3.00  -2.33  -523.460149    3      1      
iter:  20  15:49:45  -3.15  -2.19  -523.023571    3      1      
iter:  21  15:53:29  -3.25  -2.47  -522.967096    3      1      
iter:  22  15:57:12  -3.38  -2.58  -522.934666    3      1      
iter:  23  16:00:55  -3.21  -2.71  -522.903256    3      1      
iter:  24  16:04:37  -3.47  -2.84  -522.910015    3      1      
iter:  25  16:08:20  -3.89  -2.91  -522.978797    3      1      
iter:  26  16:11:51  -3.94  -2.65  -522.904016    3      1      
iter:  27  16:15:03  -4.34  -3.19  -522.908548    3      1      
iter:  28  16:18:16  -4.74  -3.09  -522.903715    3      1      
iter:  29  16:22:09  -4.95  -3.23  -522.906921    2      1      
iter:  30  16:26:06  -4.99  -3.26  -522.905081    2      1      
iter:  31  16:30:02  -5.41  -3.35  -522.906088    3      1      
iter:  32  16:33:57  -5.22  -3.43  -522.908299    3      1      
iter:  33  16:37:54  -5.32  -3.40  -522.906116    3      1      
iter:  34  16:41:50  -5.50  -3.64  -522.905201    3      1      
iter:  35  16:45:46  -5.95  -3.70  -522.906316    3      1      
iter:  36  16:49:42  -6.33  -3.85  -522.906017    2      1      
iter:  37  16:53:39  -6.45  -3.93  -522.905509    2      1      
iter:  38  16:57:36  -6.76  -3.96  -522.906047    2      1      
iter:  39  17:01:34  -6.73  -4.06  -522.905790    2      1      
iter:  40  17:05:12  -6.41  -4.15  -522.905412    2      1      
iter:  41  17:08:55  -6.54  -4.07  -522.905832    3      1      
iter:  42  17:12:38  -6.62  -4.24  -522.905976    2      1      
iter:  43  17:16:21  -6.87  -4.30  -522.905641    2      1      
iter:  44  17:20:04  -7.18  -4.37  -522.905925    2      1      
iter:  45  17:23:46  -7.48  -4.32  -522.905841    2      1      

Converged after 45 iterations.

Dipole moment: (-54.111394, -37.510956, -0.305627) |e|*Ang

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

Kinetic:       +333.763473
Potential:     -496.138125
External:        +0.000000
XC:            -375.724953
Entropy (-ST):   -1.838582
Local:          +16.113055
--------------------------
Free energy:   -523.825132
Extrapolated:  -522.905841

Fermi level: -6.11037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16183    0.13909
  0   340     -6.15165    0.13372
  0   341     -6.13506    0.12476
  0   342     -6.08487    0.09702

  1   339     -6.22801    0.33969
  1   340     -6.18633    0.30279
  1   341     -6.11810    0.23081
  1   342     -6.08251    0.19147



Forces in eV/Ang:
  0 O    -0.00001   -0.01604    2.01776
  1 Ru   -0.00002   -0.00073   -2.40426
  2 Ru   -0.00006   -0.01154    1.46425
  3 O    -1.14919    0.00584   -0.56392
  4 O     1.14918    0.00587   -0.56392
  5 O    -0.00000   -0.01073   -0.18999
  6 O     0.00003   -0.02012    0.36510
  7 Ru   -0.00001   -0.02027   -0.10945
  8 Ru    0.00018   -0.05987    0.30109
  9 O    -0.78424    0.00601    0.05214
 10 O     0.78421    0.00581    0.05194
 11 O    -0.00036   -0.00424   -0.10688
 12 O     0.00067   -0.06486   -0.01005
 13 Ru   -0.00154   -0.01804   -0.37868
 14 Ru    0.00095    0.00356    0.04494
 15 O     0.03919    0.01042   -0.00123
 16 O    -0.03823    0.01004   -0.00055
 17 O    -0.00568   -0.07458   -1.47947
 18 O    -0.00004   -0.01942    0.02762
 19 Ru    0.00923    0.12458    0.28579
 20 Ru    0.01304    0.60662    4.46301
 21 O     0.62835   -0.75901   -0.60563
 22 O    -0.64043   -0.79770   -0.62735
 23 O     0.00028    0.04209   -0.19228
 24 O    -0.00008   -0.00545    1.99252
 25 Ru    0.00010    0.02334   -2.39787
 26 Ru    0.00004    0.00403    1.48705
 27 O    -1.20425   -0.00219   -0.59256
 28 O     1.20425   -0.00214   -0.59256
 29 O    -0.00015   -0.00753   -0.26845
 30 O     0.00001    0.00644    0.35679
 31 Ru    0.00006    0.01483   -0.13788
 32 Ru    0.00024   -0.01630    0.33256
 33 O    -0.85255   -0.00631    0.01664
 34 O     0.85250   -0.00612    0.01680
 35 O    -0.00027   -0.02773   -0.15294
 36 O     0.00004    0.10334    0.03309
 37 Ru   -0.00050   -0.09631   -0.90970
 38 Ru    0.00172   -0.02075    0.04504
 39 O     0.10458    0.02255   -0.02234
 40 O    -0.10355    0.02251   -0.02258
 41 O     0.00982    0.29321   -2.03113
 42 O    -0.00251   -0.04906    0.01916
 43 Ru    0.00000   -0.02471    0.16449
 44 Ru   -0.04895   -0.73837    6.70675
 45 O     1.62743   -0.76818   -1.64062
 46 O    -1.60705   -0.66367   -1.63790
 47 O    -0.00187   -0.08199   -0.16376
 48 O    -0.00005    0.02178    2.02789
 49 Ru    0.00018   -0.01947   -2.42241
 50 Ru   -0.00002    0.00719    1.48239
 51 O    -1.20410   -0.00347   -0.58906
 52 O     1.20414   -0.00348   -0.58908
 53 O    -0.00015    0.01008   -0.18403
 54 O     0.00003    0.01253    0.35771
 55 Ru   -0.00009    0.00686   -0.15836
 56 Ru    0.00039    0.08517    0.37715
 57 O    -0.86705   -0.00349    0.03158
 58 O     0.86722   -0.00344    0.03226
 59 O    -0.00026    0.02798   -0.12401
 60 O    -0.00038   -0.04066   -0.13537
 61 Ru    0.00320    0.02044   -0.47916
 62 Ru    0.00156    0.01480   -0.00202
 63 O     0.04867   -0.02880    0.00327
 64 O    -0.04871   -0.02913    0.00227
 65 O     0.00060   -0.00328   -0.00888
 66 O    -0.00083    0.07164    0.02693
 67 Ru   -0.00403   -0.06103    0.20708
 68 Ru   -0.00210   -0.27624   -0.21878
 69 O     1.24347    1.65098   -0.90199
 70 O    -1.21578    1.58623   -0.87409
 71 O    -0.00076    0.01666   -0.13177
 72 N     0.02836   -0.05571   -0.12364
 73 N    -0.03340    0.02262   -0.01959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.191805    1.582502   22.637781    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225535    4.765195   22.487339    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:45:36  -4.51   +inf  -522.976370    3      1      
iter:   2  17:49:32  -2.83  -2.59  -527.803345    3      1      
iter:   3  17:53:27  -3.09  -1.76  -522.931994    4      1      
iter:   4  17:57:22  -3.76  -2.96  -522.918218    3      1      
iter:   5  18:01:16  -4.48  -3.31  -522.909742    3      1      
iter:   6  18:05:12  -4.74  -3.56  -522.906978    2      1      
iter:   7  18:09:07  -5.27  -4.17  -522.906509    2      1      
iter:   8  18:13:02  -5.65  -4.33  -522.906158    2      1      
iter:   9  18:16:58  -6.09  -4.49  -522.906058    2      1      
iter:  10  18:20:54  -6.50  -4.56  -522.905911    2      1      
iter:  11  18:24:37  -6.77  -4.60  -522.906519    2      1      
iter:  12  18:28:22  -6.97  -4.19  -522.905899    2      1      
iter:  13  18:32:04  -7.11  -4.40  -522.906002    2      1      
iter:  14  18:35:48  -7.44  -4.64  -522.905967    2      1      

Converged after 14 iterations.

Dipole moment: (-54.111246, -37.511431, -0.305190) |e|*Ang

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

Kinetic:       +334.615491
Potential:     -496.969300
External:        +0.000000
XC:            -375.756288
Entropy (-ST):   -1.838495
Local:          +16.123377
--------------------------
Free energy:   -523.825215
Extrapolated:  -522.905967

Fermi level: -6.10892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16036    0.13907
  0   340     -6.15014    0.13369
  0   341     -6.13361    0.12476
  0   342     -6.08340    0.09701

  1   339     -6.22660    0.33972
  1   340     -6.18490    0.30280
  1   341     -6.11664    0.23080
  1   342     -6.08102    0.19142



Forces in eV/Ang:
  0 O    -0.00001   -0.01596    2.01198
  1 Ru   -0.00002   -0.00062   -2.40637
  2 Ru   -0.00006   -0.01133    1.47471
  3 O    -1.15395    0.00582   -0.56646
  4 O     1.15393    0.00585   -0.56647
  5 O    -0.00001   -0.01065   -0.18107
  6 O     0.00001   -0.02010    0.36810
  7 Ru   -0.00002   -0.02016   -0.10928
  8 Ru    0.00017   -0.05964    0.29979
  9 O    -0.77939    0.00600    0.05078
 10 O     0.77936    0.00578    0.05059
 11 O    -0.00034   -0.00418   -0.10525
 12 O     0.00065   -0.06413   -0.01514
 13 Ru   -0.00148   -0.01609   -0.38034
 14 Ru    0.00098    0.00373    0.04398
 15 O     0.04252    0.01016   -0.00119
 16 O    -0.04159    0.00979   -0.00051
 17 O    -0.00531   -0.07208   -1.47689
 18 O    -0.00003   -0.01956    0.02528
 19 Ru    0.00914    0.12372    0.29126
 20 Ru    0.01246    0.59902    4.41415
 21 O     0.62816   -0.76426   -0.60548
 22 O    -0.63995   -0.80178   -0.62615
 23 O     0.00047    0.04334   -0.18824
 24 O    -0.00007   -0.00542    1.98661
 25 Ru    0.00010    0.02345   -2.40025
 26 Ru    0.00004    0.00396    1.49749
 27 O    -1.20894   -0.00223   -0.59510
 28 O     1.20896   -0.00219   -0.59509
 29 O    -0.00014   -0.00755   -0.25966
 30 O     0.00003    0.00640    0.35977
 31 Ru    0.00006    0.01498   -0.13761
 32 Ru    0.00024   -0.01639    0.33130
 33 O    -0.84770   -0.00644    0.01561
 34 O     0.84766   -0.00621    0.01577
 35 O    -0.00029   -0.02773   -0.15112
 36 O     0.00006    0.10219    0.02822
 37 Ru   -0.00048   -0.09567   -0.91158
 38 Ru    0.00173   -0.02077    0.04377
 39 O     0.10720    0.02247   -0.02302
 40 O    -0.10616    0.02243   -0.02328
 41 O     0.00922    0.28851   -2.01922
 42 O    -0.00239   -0.04931    0.01650
 43 Ru    0.00005   -0.02409    0.16803
 44 Ru   -0.04670   -0.72539    6.72133
 45 O     1.63414   -0.76531   -1.64684
 46 O    -1.61433   -0.66404   -1.64438
 47 O    -0.00197   -0.08284   -0.16102
 48 O    -0.00005    0.02166    2.02213
 49 Ru    0.00017   -0.01970   -2.42457
 50 Ru   -0.00002    0.00702    1.49266
 51 O    -1.20881   -0.00341   -0.59163
 52 O     1.20886   -0.00343   -0.59166
 53 O    -0.00015    0.01001   -0.17494
 54 O     0.00003    0.01255    0.36094
 55 Ru   -0.00008    0.00660   -0.15812
 56 Ru    0.00039    0.08504    0.37613
 57 O    -0.86223   -0.00336    0.03025
 58 O     0.86240   -0.00333    0.03091
 59 O    -0.00026    0.02795   -0.12229
 60 O    -0.00038   -0.04059   -0.13983
 61 Ru    0.00310    0.01844   -0.48145
 62 Ru    0.00155    0.01468   -0.00276
 63 O     0.05241   -0.02844    0.00324
 64 O    -0.05245   -0.02877    0.00227
 65 O     0.00059   -0.00322   -0.00886
 66 O    -0.00093    0.07155    0.02375
 67 Ru   -0.00400   -0.06011    0.21346
 68 Ru   -0.00213   -0.27653   -0.22493
 69 O     1.23963    1.65019   -0.89726
 70 O    -1.21270    1.58760   -0.87054
 71 O    -0.00078    0.01676   -0.12898
 72 N     0.02642   -0.04828   -0.06318
 73 N    -0.02790    0.02858   -0.02581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.192295    1.583920   22.636535    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224975    4.763458   22.487358    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:24:40  -4.61   +inf  -522.958431    2      1      
iter:   2  19:28:37  -2.93  -2.64  -526.925204    3      1      
iter:   3  19:32:31  -3.16  -1.81  -522.920534    3      1      
iter:   4  19:36:22  -3.91  -3.15  -522.913638    3      1      
iter:   5  19:39:59  -4.56  -3.49  -522.908831    3      1      
iter:   6  19:43:42  -4.89  -3.64  -522.906878    2      1      
iter:   7  19:47:26  -5.39  -4.18  -522.906387    2      1      
iter:   8  19:51:09  -5.75  -4.36  -522.906019    2      1      
iter:   9  19:54:52  -6.19  -4.58  -522.905929    2      1      
iter:  10  19:58:35  -6.60  -4.63  -522.905895    2      1      
iter:  11  20:01:47  -6.88  -4.71  -522.905933    2      1      
iter:  12  20:04:59  -7.08  -4.83  -522.905512    2      1      
iter:  13  20:08:39  -7.34  -4.36  -522.906017    2      1      
iter:  14  20:12:37  -7.62  -4.56  -522.905921    2      1      

Converged after 14 iterations.

Dipole moment: (-54.111196, -37.511859, -0.304576) |e|*Ang

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

Kinetic:       +334.750507
Potential:     -497.079371
External:        +0.000000
XC:            -375.780065
Entropy (-ST):   -1.838451
Local:          +16.122234
--------------------------
Free energy:   -523.825146
Extrapolated:  -522.905921

Fermi level: -6.10849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15991    0.13907
  0   340     -6.14968    0.13368
  0   341     -6.13321    0.12477
  0   342     -6.08304    0.09704

  1   339     -6.22627    0.33980
  1   340     -6.18447    0.30281
  1   341     -6.11614    0.23071
  1   342     -6.08061    0.19144



Forces in eV/Ang:
  0 O    -0.00001   -0.01598    2.01152
  1 Ru   -0.00001   -0.00055   -2.40695
  2 Ru   -0.00006   -0.01129    1.47484
  3 O    -1.15353    0.00585   -0.56613
  4 O     1.15352    0.00587   -0.56613
  5 O    -0.00001   -0.01064   -0.18144
  6 O     0.00001   -0.02009    0.36756
  7 Ru   -0.00002   -0.02015   -0.10972
  8 Ru    0.00017   -0.05968    0.29912
  9 O    -0.77952    0.00602    0.05040
 10 O     0.77949    0.00580    0.05023
 11 O    -0.00034   -0.00418   -0.10514
 12 O     0.00065   -0.06425   -0.01438
 13 Ru   -0.00142   -0.01672   -0.37962
 14 Ru    0.00099    0.00384    0.04447
 15 O     0.04252    0.01013   -0.00084
 16 O    -0.04160    0.00978   -0.00017
 17 O    -0.00520   -0.06936   -1.48185
 18 O    -0.00006   -0.01992    0.02542
 19 Ru    0.00892    0.12408    0.29167
 20 Ru    0.01242    0.59248    4.36608
 21 O     0.62761   -0.76402   -0.60411
 22 O    -0.63885   -0.80011   -0.62401
 23 O     0.00052    0.04337   -0.18795
 24 O    -0.00007   -0.00539    1.98613
 25 Ru    0.00010    0.02347   -2.40082
 26 Ru    0.00004    0.00398    1.49762
 27 O    -1.20851   -0.00222   -0.59478
 28 O     1.20852   -0.00218   -0.59478
 29 O    -0.00014   -0.00754   -0.26012
 30 O     0.00003    0.00641    0.35922
 31 Ru    0.00005    0.01498   -0.13798
 32 Ru    0.00024   -0.01628    0.33060
 33 O    -0.84784   -0.00643    0.01518
 34 O     0.84781   -0.00621    0.01534
 35 O    -0.00029   -0.02772   -0.15102
 36 O     0.00005    0.10227    0.02859
 37 Ru   -0.00046   -0.09537   -0.91193
 38 Ru    0.00172   -0.02080    0.04432
 39 O     0.10718    0.02247   -0.02272
 40 O    -0.10616    0.02241   -0.02298
 41 O     0.00901    0.28398   -2.01879
 42 O    -0.00236   -0.04894    0.01679
 43 Ru    0.00015   -0.02393    0.16828
 44 Ru   -0.04531   -0.71399    6.72085
 45 O     1.64105   -0.76362   -1.64972
 46 O    -1.62173   -0.66561   -1.64731
 47 O    -0.00197   -0.08307   -0.16081
 48 O    -0.00005    0.02165    2.02171
 49 Ru    0.00017   -0.01979   -2.42522
 50 Ru   -0.00002    0.00697    1.49281
 51 O    -1.20840   -0.00344   -0.59130
 52 O     1.20844   -0.00346   -0.59133
 53 O    -0.00015    0.00999   -0.17531
 54 O     0.00003    0.01253    0.36043
 55 Ru   -0.00008    0.00658   -0.15852
 56 Ru    0.00038    0.08497    0.37544
 57 O    -0.86238   -0.00339    0.02990
 58 O     0.86254   -0.00335    0.03054
 59 O    -0.00026    0.02793   -0.12221
 60 O    -0.00036   -0.04077   -0.13956
 61 Ru    0.00300    0.01931   -0.48084
 62 Ru    0.00155    0.01458   -0.00204
 63 O     0.05238   -0.02841    0.00358
 64 O    -0.05242   -0.02872    0.00264
 65 O     0.00060   -0.00319   -0.00778
 66 O    -0.00094    0.07147    0.02393
 67 Ru   -0.00387   -0.06024    0.21395
 68 Ru   -0.00213   -0.27645   -0.22546
 69 O     1.23643    1.64594   -0.89575
 70 O    -1.21046    1.58542   -0.86987
 71 O    -0.00077    0.01674   -0.12889
 72 N     0.02317   -0.05258   -0.00435
 73 N    -0.01825    0.03947   -0.02553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.192475    1.583720   22.636529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224843    4.763637   22.486953    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:02:30  -4.84   +inf  -522.945782    3      1      
iter:   2  21:06:07  -3.02  -2.69  -526.266729    3      1      
iter:   3  21:09:45  -3.23  -1.85  -522.914942    3      1      
iter:   4  21:13:23  -4.13  -3.40  -522.910162    2      1      
iter:   5  21:17:01  -4.55  -3.64  -522.907533    2      1      
iter:   6  21:20:30  -5.08  -4.01  -522.907029    3      1      
iter:   7  21:23:41  -5.48  -4.21  -522.906284    2      1      
iter:   8  21:26:52  -5.92  -4.55  -522.906141    2      1      
iter:   9  21:30:29  -6.32  -4.71  -522.905919    2      1      
iter:  10  21:34:19  -6.81  -4.78  -522.906228    2      1      
iter:  11  21:38:09  -7.05  -4.46  -522.905952    2      1      
iter:  12  21:41:59  -7.32  -4.79  -522.905918    2      1      
iter:  13  21:45:50  -7.67  -4.89  -522.905947    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111153, -37.511591, -0.304324) |e|*Ang

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

Kinetic:       +334.832446
Potential:     -497.153133
External:        +0.000000
XC:            -375.788943
Entropy (-ST):   -1.838459
Local:          +16.122913
--------------------------
Free energy:   -523.825177
Extrapolated:  -522.905947

Fermi level: -6.10837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15989    0.13912
  0   340     -6.14971    0.13376
  0   341     -6.13296    0.12471
  0   342     -6.08277    0.09697

  1   339     -6.22625    0.33988
  1   340     -6.18431    0.30277
  1   341     -6.11605    0.23076
  1   342     -6.08035    0.19130



Forces in eV/Ang:
  0 O    -0.00001   -0.01571    2.01286
  1 Ru   -0.00001   -0.00000   -2.40664
  2 Ru   -0.00006   -0.01097    1.47365
  3 O    -1.15298    0.00607   -0.56666
  4 O     1.15297    0.00610   -0.56666
  5 O    -0.00001   -0.01042   -0.18106
  6 O     0.00001   -0.02002    0.36732
  7 Ru   -0.00002   -0.01971   -0.10950
  8 Ru    0.00017   -0.05948    0.29959
  9 O    -0.77946    0.00614    0.05040
 10 O     0.77943    0.00592    0.05024
 11 O    -0.00034   -0.00414   -0.10482
 12 O     0.00065   -0.06415   -0.01456
 13 Ru   -0.00140   -0.01587   -0.38110
 14 Ru    0.00099    0.00404    0.04348
 15 O     0.04260    0.01032   -0.00141
 16 O    -0.04168    0.00998   -0.00075
 17 O    -0.00512   -0.07017   -1.48226
 18 O    -0.00008   -0.01987    0.02485
 19 Ru    0.00877    0.12429    0.28912
 20 Ru    0.01285    0.59744    4.36665
 21 O     0.62761   -0.76360   -0.60398
 22 O    -0.63874   -0.79935   -0.62378
 23 O     0.00034    0.04338   -0.18707
 24 O    -0.00007   -0.00591    1.98753
 25 Ru    0.00010    0.02324   -2.40090
 26 Ru    0.00004    0.00343    1.49640
 27 O    -1.20792   -0.00232   -0.59525
 28 O     1.20793   -0.00228   -0.59525
 29 O    -0.00014   -0.00792   -0.25962
 30 O     0.00003    0.00628    0.35913
 31 Ru    0.00005    0.01483   -0.13786
 32 Ru    0.00024   -0.01663    0.33106
 33 O    -0.84780   -0.00648    0.01515
 34 O     0.84777   -0.00626    0.01531
 35 O    -0.00029   -0.02779   -0.15076
 36 O     0.00005    0.10228    0.02855
 37 Ru   -0.00045   -0.09570   -0.91288
 38 Ru    0.00171   -0.02104    0.04347
 39 O     0.10739    0.02246   -0.02329
 40 O    -0.10637    0.02241   -0.02354
 41 O     0.00900    0.28509   -2.02225
 42 O    -0.00235   -0.04898    0.01637
 43 Ru    0.00013   -0.02412    0.16592
 44 Ru   -0.04590   -0.71958    6.71151
 45 O     1.63961   -0.76474   -1.64786
 46 O    -1.62025   -0.66725   -1.64519
 47 O    -0.00179   -0.08323   -0.16002
 48 O    -0.00005    0.02189    2.02318
 49 Ru    0.00017   -0.02010   -2.42457
 50 Ru   -0.00002    0.00722    1.49153
 51 O    -1.20787   -0.00358   -0.59184
 52 O     1.20791   -0.00360   -0.59187
 53 O    -0.00015    0.01014   -0.17482
 54 O     0.00003    0.01257    0.36051
 55 Ru   -0.00008    0.00630   -0.15827
 56 Ru    0.00039    0.08511    0.37598
 57 O    -0.86231   -0.00347    0.02995
 58 O     0.86247   -0.00343    0.03059
 59 O    -0.00026    0.02797   -0.12193
 60 O    -0.00036   -0.04080   -0.13997
 61 Ru    0.00298    0.01868   -0.48218
 62 Ru    0.00155    0.01462   -0.00296
 63 O     0.05244   -0.02857    0.00313
 64 O    -0.05249   -0.02889    0.00219
 65 O     0.00060   -0.00331   -0.00831
 66 O    -0.00094    0.07151    0.02359
 67 Ru   -0.00377   -0.06019    0.21034
 68 Ru   -0.00211   -0.27647   -0.22491
 69 O     1.23755    1.64725   -0.89763
 70 O    -1.21170    1.58688   -0.87169
 71 O    -0.00077    0.01689   -0.12796
 72 N     0.02498   -0.05461   -0.00608
 73 N    -0.01648    0.04159   -0.01327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.193090    1.583033   22.635656    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224425    4.764042   22.486194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:15:53  -5.03   +inf  -522.918108    3      1      
iter:   2  22:19:30  -3.46  -2.91  -524.223997    3      1      
iter:   3  22:23:08  -3.65  -2.05  -522.908855    3      1      
iter:   4  22:26:46  -4.38  -3.39  -522.908462    3      1      
iter:   5  22:30:24  -5.06  -3.94  -522.906754    3      1      
iter:   6  22:34:02  -5.37  -4.17  -522.905913    2      1      
iter:   7  22:37:40  -5.95  -4.31  -522.905991    2      1      
iter:   8  22:41:04  -6.33  -4.62  -522.905862    2      1      
iter:   9  22:44:15  -6.77  -4.71  -522.905896    2      1      
iter:  10  22:47:25  -7.17  -4.88  -522.905913    2      1      
iter:  11  22:51:11  -7.41  -4.95  -522.906121    2      1      

Converged after 11 iterations.

Dipole moment: (-54.111118, -37.512393, -0.303993) |e|*Ang

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

Kinetic:       +334.940280
Potential:     -497.228418
External:        +0.000000
XC:            -375.816988
Entropy (-ST):   -1.838230
Local:          +16.118119
--------------------------
Free energy:   -523.825236
Extrapolated:  -522.906121

Fermi level: -6.10786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15934    0.13910
  0   340     -6.14900    0.13365
  0   341     -6.13253    0.12475
  0   342     -6.08242    0.09705

  1   339     -6.22560    0.33977
  1   340     -6.18381    0.30277
  1   341     -6.11563    0.23085
  1   342     -6.08006    0.19153



Forces in eV/Ang:
  0 O    -0.00001   -0.01589    2.01260
  1 Ru   -0.00001   -0.00032   -2.40585
  2 Ru   -0.00006   -0.01114    1.47350
  3 O    -1.15260    0.00591   -0.56667
  4 O     1.15259    0.00594   -0.56667
  5 O    -0.00001   -0.01052   -0.18135
  6 O     0.00001   -0.02004    0.36762
  7 Ru   -0.00002   -0.01994   -0.10896
  8 Ru    0.00017   -0.05963    0.30011
  9 O    -0.77933    0.00604    0.05064
 10 O     0.77930    0.00582    0.05048
 11 O    -0.00034   -0.00416   -0.10478
 12 O     0.00063   -0.06407   -0.01447
 13 Ru   -0.00132   -0.01580   -0.37950
 14 Ru    0.00099    0.00390    0.04463
 15 O     0.04262    0.01026   -0.00103
 16 O    -0.04171    0.00993   -0.00036
 17 O    -0.00464   -0.07158   -1.48771
 18 O    -0.00012   -0.01959    0.02494
 19 Ru    0.00858    0.12388    0.29194
 20 Ru    0.01150    0.60046    4.34043
 21 O     0.63019   -0.76744   -0.60649
 22 O    -0.64088   -0.80155   -0.62500
 23 O     0.00040    0.04347   -0.18657
 24 O    -0.00007   -0.00557    1.98729
 25 Ru    0.00010    0.02338   -2.39989
 26 Ru    0.00004    0.00371    1.49628
 27 O    -1.20757   -0.00223   -0.59529
 28 O     1.20758   -0.00219   -0.59529
 29 O    -0.00014   -0.00771   -0.25993
 30 O     0.00003    0.00636    0.35937
 31 Ru    0.00005    0.01492   -0.13728
 32 Ru    0.00024   -0.01641    0.33159
 33 O    -0.84767   -0.00642    0.01544
 34 O     0.84764   -0.00621    0.01560
 35 O    -0.00029   -0.02774   -0.15076
 36 O     0.00006    0.10232    0.02882
 37 Ru   -0.00040   -0.09609   -0.91061
 38 Ru    0.00171   -0.02090    0.04470
 39 O     0.10747    0.02253   -0.02292
 40 O    -0.10646    0.02247   -0.02318
 41 O     0.00854    0.28635   -2.02698
 42 O    -0.00230   -0.04903    0.01631
 43 Ru    0.00004   -0.02382    0.16901
 44 Ru   -0.04440   -0.72239    6.69226
 45 O     1.64097   -0.76334   -1.64854
 46 O    -1.62168   -0.66909   -1.64533
 47 O    -0.00174   -0.08329   -0.15928
 48 O    -0.00005    0.02175    2.02297
 49 Ru    0.00016   -0.01994   -2.42394
 50 Ru   -0.00002    0.00709    1.49146
 51 O    -1.20749   -0.00349   -0.59184
 52 O     1.20753   -0.00351   -0.59187
 53 O    -0.00015    0.01004   -0.17523
 54 O     0.00003    0.01252    0.36066
 55 Ru   -0.00008    0.00642   -0.15777
 56 Ru    0.00039    0.08505    0.37651
 57 O    -0.86219   -0.00342    0.03013
 58 O     0.86235   -0.00338    0.03075
 59 O    -0.00026    0.02794   -0.12192
 60 O    -0.00036   -0.04091   -0.13991
 61 Ru    0.00290    0.01898   -0.48066
 62 Ru    0.00154    0.01460   -0.00191
 63 O     0.05251   -0.02858    0.00355
 64 O    -0.05254   -0.02889    0.00262
 65 O     0.00060   -0.00331   -0.00732
 66 O    -0.00094    0.07134    0.02366
 67 Ru   -0.00371   -0.06000    0.21402
 68 Ru   -0.00204   -0.27698   -0.22641
 69 O     1.23913    1.64941   -0.89760
 70 O    -1.21377    1.59058   -0.87251
 71 O    -0.00075    0.01675   -0.12761
 72 N     0.02784   -0.05574    0.02737
 73 N    -0.01228    0.04420    0.01490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194140    1.582405   22.635715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223921    4.764538   22.485450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:50  -4.40   +inf  -523.052365    3      1      
iter:   2  23:54:01  -2.54  -2.44  -532.429159    4      1      
iter:   3  23:57:11  -2.79  -1.62  -522.960413    4      1      
iter:   4  00:00:22  -3.57  -2.84  -522.924811    3      1      
iter:   5  00:03:32  -4.04  -3.16  -522.912991    3      1      
iter:   6  00:06:43  -4.45  -3.33  -522.909160    3      1      
iter:   7  00:09:54  -4.91  -3.90  -522.907271    2      1      
iter:   8  00:13:21  -5.35  -4.20  -522.906544    2      1      
iter:   9  00:17:11  -5.85  -4.40  -522.906418    2      1      
iter:  10  00:21:01  -6.18  -4.47  -522.906088    2      1      
iter:  11  00:24:51  -6.64  -4.54  -522.906397    2      1      
iter:  12  00:28:40  -6.93  -4.47  -522.906214    2      1      
iter:  13  00:32:24  -7.12  -4.61  -522.905936    2      1      
iter:  14  00:36:08  -7.39  -4.62  -522.906129    2      1      
iter:  15  00:39:52  -7.59  -4.75  -522.905995    2      1      

Converged after 15 iterations.

Dipole moment: (-54.111221, -37.512726, -0.303422) |e|*Ang

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

Kinetic:       +335.058116
Potential:     -497.332887
External:        +0.000000
XC:            -375.832362
Entropy (-ST):   -1.838581
Local:          +16.120430
--------------------------
Free energy:   -523.825285
Extrapolated:  -522.905995

Fermi level: -6.10742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15910    0.13920
  0   340     -6.14892    0.13384
  0   341     -6.13201    0.12470
  0   342     -6.08183    0.09697

  1   339     -6.22539    0.33996
  1   340     -6.18338    0.30279
  1   341     -6.11501    0.23066
  1   342     -6.07940    0.19129



Forces in eV/Ang:
  0 O    -0.00002   -0.01585    2.01069
  1 Ru   -0.00001   -0.00010   -2.40711
  2 Ru   -0.00006   -0.01109    1.47646
  3 O    -1.15398    0.00602   -0.56565
  4 O     1.15397    0.00604   -0.56565
  5 O    -0.00001   -0.01054   -0.18181
  6 O     0.00001   -0.02007    0.36773
  7 Ru   -0.00002   -0.01988   -0.11001
  8 Ru    0.00017   -0.05960    0.29893
  9 O    -0.77979    0.00605    0.05062
 10 O     0.77976    0.00585    0.05048
 11 O    -0.00034   -0.00417   -0.10537
 12 O     0.00062   -0.06384   -0.01471
 13 Ru   -0.00117   -0.01562   -0.38058
 14 Ru    0.00100    0.00373    0.04369
 15 O     0.04240    0.01012   -0.00112
 16 O    -0.04147    0.00982   -0.00049
 17 O    -0.00464   -0.07282   -1.48545
 18 O    -0.00013   -0.01937    0.02592
 19 Ru    0.00812    0.12382    0.28898
 20 Ru    0.01014    0.60225    4.33614
 21 O     0.63157   -0.76932   -0.60762
 22 O    -0.64098   -0.80014   -0.62453
 23 O     0.00071    0.04340   -0.18922
 24 O    -0.00007   -0.00578    1.98536
 25 Ru    0.00010    0.02323   -2.40118
 26 Ru    0.00004    0.00350    1.49918
 27 O    -1.20896   -0.00234   -0.59430
 28 O     1.20897   -0.00229   -0.59430
 29 O    -0.00014   -0.00783   -0.26038
 30 O     0.00003    0.00632    0.35959
 31 Ru    0.00005    0.01479   -0.13844
 32 Ru    0.00025   -0.01656    0.33052
 33 O    -0.84814   -0.00647    0.01544
 34 O     0.84811   -0.00627    0.01561
 35 O    -0.00029   -0.02777   -0.15135
 36 O     0.00002    0.10211    0.02840
 37 Ru   -0.00031   -0.09575   -0.91208
 38 Ru    0.00169   -0.02083    0.04380
 39 O     0.10710    0.02248   -0.02319
 40 O    -0.10609    0.02239   -0.02348
 41 O     0.00854    0.28791   -2.02923
 42 O    -0.00223   -0.04945    0.01729
 43 Ru   -0.00025   -0.02388    0.16528
 44 Ru   -0.04333   -0.72612    6.66508
 45 O     1.63871   -0.76259   -1.64719
 46 O    -1.61883   -0.67357   -1.64282
 47 O    -0.00184   -0.08359   -0.16259
 48 O    -0.00005    0.02191    2.02097
 49 Ru    0.00016   -0.01999   -2.42499
 50 Ru   -0.00002    0.00727    1.49435
 51 O    -1.20889   -0.00351   -0.59084
 52 O     1.20893   -0.00353   -0.59087
 53 O    -0.00015    0.01017   -0.17565
 54 O     0.00003    0.01259    0.36090
 55 Ru   -0.00007    0.00649   -0.15882
 56 Ru    0.00039    0.08516    0.37547
 57 O    -0.86264   -0.00337    0.03022
 58 O     0.86279   -0.00333    0.03082
 59 O    -0.00026    0.02798   -0.12243
 60 O    -0.00038   -0.04098   -0.13976
 61 Ru    0.00280    0.01853   -0.48167
 62 Ru    0.00154    0.01468   -0.00263
 63 O     0.05237   -0.02844    0.00339
 64 O    -0.05238   -0.02873    0.00249
 65 O     0.00059   -0.00338   -0.00904
 66 O    -0.00093    0.07162    0.02455
 67 Ru   -0.00354   -0.05978    0.20970
 68 Ru   -0.00181   -0.27652   -0.22601
 69 O     1.24099    1.65032   -0.89948
 70 O    -1.21655    1.59334   -0.87497
 71 O    -0.00074    0.01716   -0.13041
 72 N     0.02732   -0.04893    0.03722
 73 N    -0.00179    0.03895    0.05432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194296    1.582528   22.636024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223977    4.764413   22.485927    ( 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  01:23:13  -5.34   +inf  -522.912286    2      1      
iter:   2  01:26:46  -3.61  -2.98  -523.891518    3      1      
iter:   3  01:30:20  -3.78  -2.11  -522.907714    3      1      
iter:   4  01:33:43  -4.66  -3.86  -522.907448    3      1      
iter:   5  01:36:54  -5.20  -4.20  -522.906630    3      1      
iter:   6  01:40:03  -5.61  -4.17  -522.906403    2      1      
iter:   7  01:43:12  -6.10  -4.70  -522.906252    2      1      
iter:   8  01:46:22  -6.52  -4.77  -522.906120    2      1      
iter:   9  01:49:31  -6.92  -4.99  -522.906005    2      1      
iter:  10  01:53:14  -7.50  -5.11  -522.906141    2      1      

Converged after 10 iterations.

Dipole moment: (-54.111181, -37.512569, -0.303788) |e|*Ang

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

Kinetic:       +334.982098
Potential:     -497.277001
External:        +0.000000
XC:            -375.817624
Entropy (-ST):   -1.838337
Local:          +16.125554
--------------------------
Free energy:   -523.825310
Extrapolated:  -522.906141

Fermi level: -6.10807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15963    0.13913
  0   340     -6.14938    0.13374
  0   341     -6.13272    0.12473
  0   342     -6.08254    0.09700

  1   339     -6.22593    0.33986
  1   340     -6.18402    0.30277
  1   341     -6.11576    0.23076
  1   342     -6.08012    0.19137



Forces in eV/Ang:
  0 O    -0.00002   -0.01587    2.01233
  1 Ru   -0.00001   -0.00033   -2.40719
  2 Ru   -0.00006   -0.01111    1.47298
  3 O    -1.15206    0.00592   -0.56736
  4 O     1.15205    0.00594   -0.56736
  5 O    -0.00002   -0.01051   -0.18089
  6 O     0.00001   -0.02004    0.36727
  7 Ru   -0.00002   -0.01993   -0.10967
  8 Ru    0.00017   -0.05958    0.29940
  9 O    -0.77919    0.00606    0.04991
 10 O     0.77916    0.00585    0.04978
 11 O    -0.00035   -0.00412   -0.10492
 12 O     0.00062   -0.06412   -0.01498
 13 Ru   -0.00117   -0.01578   -0.38025
 14 Ru    0.00102    0.00395    0.04417
 15 O     0.04275    0.01028   -0.00152
 16 O    -0.04181    0.00997   -0.00090
 17 O    -0.00454   -0.07213   -1.48262
 18 O    -0.00013   -0.01941    0.02450
 19 Ru    0.00787    0.12437    0.29085
 20 Ru    0.01168    0.60124    4.34256
 21 O     0.63057   -0.76865   -0.60595
 22 O    -0.63999   -0.79947   -0.62310
 23 O     0.00023    0.04340   -0.18583
 24 O    -0.00007   -0.00558    1.98702
 25 Ru    0.00010    0.02342   -2.40127
 26 Ru    0.00004    0.00371    1.49576
 27 O    -1.20701   -0.00221   -0.59598
 28 O     1.20702   -0.00216   -0.59598
 29 O    -0.00014   -0.00772   -0.25950
 30 O     0.00003    0.00636    0.35897
 31 Ru    0.00005    0.01493   -0.13796
 32 Ru    0.00025   -0.01645    0.33077
 33 O    -0.84753   -0.00643    0.01474
 34 O     0.84749   -0.00622    0.01490
 35 O    -0.00030   -0.02779   -0.15090
 36 O     0.00002    0.10242    0.02831
 37 Ru   -0.00030   -0.09563   -0.91147
 38 Ru    0.00169   -0.02094    0.04424
 39 O     0.10754    0.02253   -0.02335
 40 O    -0.10652    0.02244   -0.02366
 41 O     0.00869    0.28706   -2.02463
 42 O    -0.00220   -0.04919    0.01581
 43 Ru   -0.00049   -0.02401    0.16810
 44 Ru   -0.04436   -0.72458    6.67374
 45 O     1.63837   -0.76202   -1.64666
 46 O    -1.61825   -0.67250   -1.64205
 47 O    -0.00175   -0.08329   -0.15847
 48 O    -0.00005    0.02173    2.02267
 49 Ru    0.00016   -0.01996   -2.42534
 50 Ru   -0.00002    0.00706    1.49094
 51 O    -1.20694   -0.00352   -0.59253
 52 O     1.20698   -0.00354   -0.59255
 53 O    -0.00015    0.01002   -0.17473
 54 O     0.00002    0.01253    0.36026
 55 Ru   -0.00007    0.00641   -0.15847
 56 Ru    0.00039    0.08504    0.37573
 57 O    -0.86205   -0.00342    0.02945
 58 O     0.86220   -0.00338    0.03006
 59 O    -0.00026    0.02794   -0.12205
 60 O    -0.00039   -0.04099   -0.14014
 61 Ru    0.00282    0.01850   -0.48145
 62 Ru    0.00154    0.01459   -0.00244
 63 O     0.05260   -0.02863    0.00297
 64 O    -0.05261   -0.02892    0.00208
 65 O     0.00057   -0.00325   -0.00820
 66 O    -0.00091    0.07136    0.02332
 67 Ru   -0.00348   -0.06036    0.21234
 68 Ru   -0.00177   -0.27667   -0.22390
 69 O     1.23905    1.64873   -0.89625
 70 O    -1.21453    1.59139   -0.87143
 71 O    -0.00074    0.01685   -0.12671
 72 N     0.03209   -0.04677    0.03130
 73 N    -0.00341    0.03614    0.04361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194649    1.582551   22.636191    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223966    4.764319   22.486351    ( 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  02:41:35  -4.83   +inf  -522.949206    3      1      
iter:   2  02:45:10  -3.00  -2.67  -526.452034    3      1      
iter:   3  02:48:44  -3.11  -1.84  -522.916537    3      1      
iter:   4  02:52:18  -3.98  -3.31  -522.911562    3      1      
iter:   5  02:55:28  -4.52  -3.61  -522.908606    3      1      
iter:   6  02:58:37  -4.95  -3.66  -522.907408    3      1      
iter:   7  03:01:46  -5.44  -4.24  -522.906590    2      1      
iter:   8  03:05:26  -5.87  -4.54  -522.906289    2      1      
iter:   9  03:09:10  -6.32  -4.72  -522.906158    2      1      
iter:  10  03:12:54  -6.82  -4.86  -522.906310    2      1      
iter:  11  03:16:38  -7.05  -4.60  -522.906064    2      1      
iter:  12  03:20:23  -7.36  -4.99  -522.906090    2      1      
iter:  13  03:23:55  -7.66  -4.87  -522.906071    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111275, -37.512294, -0.303991) |e|*Ang

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

Kinetic:       +334.944426
Potential:     -497.247960
External:        +0.000000
XC:            -375.807612
Entropy (-ST):   -1.838515
Local:          +16.124332
--------------------------
Free energy:   -523.825329
Extrapolated:  -522.906071

Fermi level: -6.10800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15961    0.13916
  0   340     -6.14942    0.13380
  0   341     -6.13257    0.12469
  0   342     -6.08239    0.09696

  1   339     -6.22593    0.33992
  1   340     -6.18395    0.30278
  1   341     -6.11567    0.23075
  1   342     -6.07996    0.19127



Forces in eV/Ang:
  0 O    -0.00002   -0.01590    2.01223
  1 Ru   -0.00000   -0.00031   -2.40663
  2 Ru   -0.00006   -0.01116    1.47457
  3 O    -1.15324    0.00594   -0.56630
  4 O     1.15323    0.00596   -0.56630
  5 O    -0.00002   -0.01056   -0.18105
  6 O     0.00001   -0.02006    0.36753
  7 Ru   -0.00002   -0.01992   -0.10959
  8 Ru    0.00018   -0.05957    0.29957
  9 O    -0.77954    0.00606    0.05042
 10 O     0.77951    0.00585    0.05029
 11 O    -0.00035   -0.00413   -0.10504
 12 O     0.00061   -0.06404   -0.01475
 13 Ru   -0.00111   -0.01558   -0.38105
 14 Ru    0.00101    0.00389    0.04344
 15 O     0.04259    0.01025   -0.00142
 16 O    -0.04165    0.00995   -0.00081
 17 O    -0.00443   -0.07230   -1.48338
 18 O    -0.00013   -0.01941    0.02524
 19 Ru    0.00782    0.12412    0.28871
 20 Ru    0.01063    0.60102    4.35374
 21 O     0.63071   -0.76880   -0.60718
 22 O    -0.63972   -0.79840   -0.62349
 23 O     0.00048    0.04348   -0.18777
 24 O    -0.00007   -0.00562    1.98690
 25 Ru    0.00010    0.02335   -2.40062
 26 Ru    0.00004    0.00370    1.49732
 27 O    -1.20820   -0.00226   -0.59493
 28 O     1.20822   -0.00222   -0.59492
 29 O    -0.00014   -0.00773   -0.25965
 30 O     0.00003    0.00635    0.35928
 31 Ru    0.00005    0.01490   -0.13791
 32 Ru    0.00026   -0.01649    0.33105
 33 O    -0.84788   -0.00644    0.01526
 34 O     0.84784   -0.00624    0.01543
 35 O    -0.00030   -0.02779   -0.15098
 36 O     0.00000    0.10223    0.02841
 37 Ru   -0.00025   -0.09572   -0.91257
 38 Ru    0.00168   -0.02094    0.04340
 39 O     0.10735    0.02250   -0.02333
 40 O    -0.10632    0.02241   -0.02365
 41 O     0.00855    0.28697   -2.02386
 42 O    -0.00218   -0.04937    0.01666
 43 Ru   -0.00066   -0.02393    0.16580
 44 Ru   -0.04382   -0.72323    6.69202
 45 O     1.63801   -0.76078   -1.64717
 46 O    -1.61730   -0.67264   -1.64189
 47 O    -0.00175   -0.08342   -0.16082
 48 O    -0.00005    0.02180    2.02253
 49 Ru    0.00016   -0.01990   -2.42467
 50 Ru   -0.00002    0.00713    1.49250
 51 O    -1.20813   -0.00350   -0.59148
 52 O     1.20816   -0.00351   -0.59151
 53 O    -0.00015    0.01008   -0.17488
 54 O     0.00002    0.01256    0.36055
 55 Ru   -0.00007    0.00644   -0.15839
 56 Ru    0.00040    0.08507    0.37589
 57 O    -0.86240   -0.00341    0.02997
 58 O     0.86255   -0.00337    0.03057
 59 O    -0.00027    0.02796   -0.12214
 60 O    -0.00041   -0.04090   -0.13997
 61 Ru    0.00283    0.01849   -0.48224
 62 Ru    0.00154    0.01464   -0.00309
 63 O     0.05249   -0.02857    0.00306
 64 O    -0.05247   -0.02886    0.00217
 65 O     0.00056   -0.00329   -0.00880
 66 O    -0.00090    0.07149    0.02395
 67 Ru   -0.00352   -0.06019    0.21005
 68 Ru   -0.00162   -0.27647   -0.22452
 69 O     1.23862    1.64745   -0.89719
 70 O    -1.21407    1.59024   -0.87251
 71 O    -0.00073    0.01694   -0.12884
 72 N     0.03293   -0.04983    0.01770
 73 N    -0.00581    0.03883    0.01784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.195152    1.582436   22.636300    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223876    4.764365   22.486381    ( 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  03:56:26  -5.19   +inf  -522.922239    2      1      
iter:   2  04:00:00  -3.35  -2.85  -524.571397    3      1      
iter:   3  04:03:33  -3.53  -2.00  -522.910182    3      1      
iter:   4  04:06:50  -4.28  -3.39  -522.909348    3      1      
iter:   5  04:09:58  -4.97  -3.88  -522.907523    3      1      
iter:   6  04:13:07  -5.31  -3.99  -522.906675    2      1      
iter:   7  04:16:17  -5.81  -4.54  -522.906347    2      1      
iter:   8  04:20:01  -6.26  -4.80  -522.906110    2      1      
iter:   9  04:23:46  -6.76  -5.12  -522.906078    2      1      
iter:  10  04:27:31  -7.23  -5.16  -522.906177    2      1      
iter:  11  04:31:15  -7.50  -4.90  -522.906054    2      1      

Converged after 11 iterations.

Dipole moment: (-54.111294, -37.512301, -0.303810) |e|*Ang

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

Kinetic:       +334.902020
Potential:     -497.208848
External:        +0.000000
XC:            -375.803595
Entropy (-ST):   -1.838600
Local:          +16.123669
--------------------------
Free energy:   -523.825355
Extrapolated:  -522.906054

Fermi level: -6.10819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15982    0.13917
  0   340     -6.14970    0.13385
  0   341     -6.13278    0.12471
  0   342     -6.08257    0.09696

  1   339     -6.22616    0.33995
  1   340     -6.18415    0.30278
  1   341     -6.11577    0.23064
  1   342     -6.08009    0.19120



Forces in eV/Ang:
  0 O    -0.00002   -0.01592    2.01164
  1 Ru   -0.00000   -0.00033   -2.40836
  2 Ru   -0.00006   -0.01117    1.47384
  3 O    -1.15283    0.00592   -0.56703
  4 O     1.15282    0.00595   -0.56703
  5 O    -0.00002   -0.01058   -0.18118
  6 O     0.00001   -0.02006    0.36699
  7 Ru   -0.00002   -0.01995   -0.11001
  8 Ru    0.00018   -0.05958    0.29881
  9 O    -0.77936    0.00606    0.04983
 10 O     0.77934    0.00585    0.04970
 11 O    -0.00035   -0.00413   -0.10497
 12 O     0.00059   -0.06416   -0.01485
 13 Ru   -0.00104   -0.01574   -0.38068
 14 Ru    0.00101    0.00389    0.04356
 15 O     0.04268    0.01023   -0.00159
 16 O    -0.04174    0.00993   -0.00098
 17 O    -0.00405   -0.07265   -1.48258
 18 O    -0.00012   -0.01946    0.02520
 19 Ru    0.00761    0.12412    0.28815
 20 Ru    0.00978    0.60174    4.35643
 21 O     0.63099   -0.76934   -0.60793
 22 O    -0.63966   -0.79768   -0.62332
 23 O     0.00038    0.04334   -0.18753
 24 O    -0.00007   -0.00559    1.98633
 25 Ru    0.00011    0.02338   -2.40232
 26 Ru    0.00004    0.00373    1.49661
 27 O    -1.20779   -0.00225   -0.59565
 28 O     1.20781   -0.00220   -0.59565
 29 O    -0.00014   -0.00769   -0.25979
 30 O     0.00003    0.00637    0.35875
 31 Ru    0.00005    0.01490   -0.13831
 32 Ru    0.00026   -0.01646    0.33021
 33 O    -0.84770   -0.00644    0.01463
 34 O     0.84766   -0.00624    0.01480
 35 O    -0.00030   -0.02779   -0.15095
 36 O     0.00000    0.10234    0.02825
 37 Ru   -0.00019   -0.09532   -0.91211
 38 Ru    0.00167   -0.02086    0.04363
 39 O     0.10743    0.02250   -0.02346
 40 O    -0.10640    0.02241   -0.02380
 41 O     0.00843    0.28724   -2.02396
 42 O    -0.00214   -0.04926    0.01658
 43 Ru   -0.00093   -0.02402    0.16484
 44 Ru   -0.04332   -0.72390    6.69331
 45 O     1.63802   -0.76050   -1.64796
 46 O    -1.61684   -0.67394   -1.64180
 47 O    -0.00170   -0.08332   -0.16046
 48 O    -0.00005    0.02179    2.02191
 49 Ru    0.00016   -0.01991   -2.42640
 50 Ru   -0.00002    0.00711    1.49180
 51 O    -1.20772   -0.00350   -0.59220
 52 O     1.20776   -0.00352   -0.59223
 53 O    -0.00015    0.01008   -0.17497
 54 O     0.00002    0.01254    0.35999
 55 Ru   -0.00007    0.00647   -0.15879
 56 Ru    0.00040    0.08503    0.37517
 57 O    -0.86223   -0.00342    0.02938
 58 O     0.86238   -0.00337    0.02998
 59 O    -0.00027    0.02795   -0.12211
 60 O    -0.00042   -0.04092   -0.14009
 61 Ru    0.00282    0.01836   -0.48184
 62 Ru    0.00154    0.01458   -0.00295
 63 O     0.05257   -0.02858    0.00285
 64 O    -0.05254   -0.02887    0.00197
 65 O     0.00054   -0.00329   -0.00870
 66 O    -0.00088    0.07145    0.02399
 67 Ru   -0.00351   -0.06007    0.20928
 68 Ru   -0.00148   -0.27636   -0.22413
 69 O     1.23892    1.64758   -0.89789
 70 O    -1.21444    1.59070   -0.87338
 71 O    -0.00072    0.01698   -0.12841
 72 N     0.03881   -0.05161    0.01647
 73 N    -0.00593    0.04003    0.01594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.196526    1.582163   22.636536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223676    4.764443   22.486474    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:39  -5.59   +inf  -522.904806    3      1      
iter:   2  05:01:13  -5.08  -3.73  -522.947314    3      1      
iter:   3  05:04:49  -5.02  -2.85  -522.906351    2      1      
iter:   4  05:08:23  -5.77  -4.04  -522.906071    2      1      
iter:   5  05:11:56  -6.42  -4.81  -522.906091    2      1      
iter:   6  05:15:30  -6.96  -5.02  -522.906126    2      1      
iter:   7  05:19:05  -7.34  -5.10  -522.906098    2      1      
iter:   8  05:22:39  -7.58  -5.25  -522.906059    2      1      

Converged after 8 iterations.

Dipole moment: (-54.111452, -37.512204, -0.303924) |e|*Ang

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

Kinetic:       +334.844184
Potential:     -497.159220
External:        +0.000000
XC:            -375.796354
Entropy (-ST):   -1.838736
Local:          +16.124699
--------------------------
Free energy:   -523.825427
Extrapolated:  -522.906059

Fermi level: -6.10825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15991    0.13919
  0   340     -6.14982    0.13387
  0   341     -6.13286    0.12471
  0   342     -6.08261    0.09694

  1   339     -6.22624    0.33997
  1   340     -6.18423    0.30280
  1   341     -6.11580    0.23060
  1   342     -6.08014    0.19119



Forces in eV/Ang:
  0 O    -0.00003   -0.01596    2.01050
  1 Ru    0.00001   -0.00036   -2.40810
  2 Ru   -0.00005   -0.01124    1.47511
  3 O    -1.15260    0.00593   -0.56660
  4 O     1.15259    0.00595   -0.56660
  5 O    -0.00003   -0.01061   -0.18069
  6 O     0.00001   -0.02005    0.36778
  7 Ru   -0.00001   -0.01992   -0.10968
  8 Ru    0.00020   -0.05955    0.29899
  9 O    -0.77933    0.00607    0.05014
 10 O     0.77931    0.00586    0.05004
 11 O    -0.00036   -0.00409   -0.10516
 12 O     0.00054   -0.06408   -0.01512
 13 Ru   -0.00085   -0.01582   -0.38077
 14 Ru    0.00101    0.00398    0.04347
 15 O     0.04272    0.01019   -0.00172
 16 O    -0.04176    0.00991   -0.00111
 17 O    -0.00268   -0.07325   -1.48087
 18 O    -0.00012   -0.01927    0.02529
 19 Ru    0.00726    0.12445    0.28804
 20 Ru    0.00599    0.60332    4.36393
 21 O     0.63150   -0.77101   -0.60969
 22 O    -0.63932   -0.79568   -0.62205
 23 O     0.00034    0.04355   -0.18805
 24 O    -0.00007   -0.00556    1.98514
 25 Ru    0.00011    0.02337   -2.40197
 26 Ru    0.00004    0.00376    1.49790
 27 O    -1.20757   -0.00225   -0.59526
 28 O     1.20759   -0.00221   -0.59525
 29 O    -0.00015   -0.00769   -0.25930
 30 O     0.00002    0.00636    0.35950
 31 Ru    0.00006    0.01489   -0.13792
 32 Ru    0.00028   -0.01652    0.33044
 33 O    -0.84766   -0.00642    0.01498
 34 O     0.84762   -0.00623    0.01516
 35 O    -0.00031   -0.02783   -0.15118
 36 O    -0.00000    0.10232    0.02796
 37 Ru   -0.00004   -0.09522   -0.91213
 38 Ru    0.00164   -0.02096    0.04355
 39 O     0.10738    0.02249   -0.02351
 40 O    -0.10636    0.02240   -0.02388
 41 O     0.00815    0.28749   -2.02266
 42 O    -0.00204   -0.04953    0.01667
 43 Ru   -0.00148   -0.02403    0.16552
 44 Ru   -0.04230   -0.72465    6.69470
 45 O     1.63755   -0.75862   -1.64837
 46 O    -1.61506   -0.67649   -1.63902
 47 O    -0.00158   -0.08358   -0.16132
 48 O    -0.00005    0.02181    2.02075
 49 Ru    0.00015   -0.01987   -2.42614
 50 Ru   -0.00002    0.00715    1.49308
 51 O    -1.20750   -0.00349   -0.59179
 52 O     1.20753   -0.00351   -0.59182
 53 O    -0.00016    0.01009   -0.17451
 54 O     0.00002    0.01254    0.36073
 55 Ru   -0.00006    0.00645   -0.15844
 56 Ru    0.00041    0.08505    0.37534
 57 O    -0.86221   -0.00344    0.02972
 58 O     0.86235   -0.00340    0.03030
 59 O    -0.00028    0.02795   -0.12235
 60 O    -0.00046   -0.04101   -0.14027
 61 Ru    0.00281    0.01834   -0.48193
 62 Ru    0.00154    0.01459   -0.00313
 63 O     0.05264   -0.02856    0.00269
 64 O    -0.05255   -0.02884    0.00183
 65 O     0.00048   -0.00326   -0.00907
 66 O    -0.00082    0.07150    0.02407
 67 Ru   -0.00352   -0.06042    0.20918
 68 Ru   -0.00114   -0.27605   -0.22400
 69 O     1.23899    1.64685   -0.89801
 70 O    -1.21469    1.59076   -0.87389
 71 O    -0.00065    0.01702   -0.12937
 72 N     0.05527   -0.05400    0.01283
 73 N    -0.00591    0.04036    0.01464

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.197788    1.581941   22.636653    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223533    4.764471   22.486579    ( 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  06:00:40  -5.74   +inf  -522.907211    2      1      
iter:   2  06:04:24  -5.43  -3.90  -522.909986    2      1      
iter:   3  06:08:08  -5.35  -3.03  -522.906193    2      1      
iter:   4  06:11:52  -6.02  -4.60  -522.906346    2      1      
iter:   5  06:15:35  -6.59  -4.69  -522.906233    2      1      
iter:   6  06:19:17  -7.18  -4.79  -522.906190    2      1      
iter:   7  06:22:28  -7.52  -5.30  -522.906194    2      1      

Converged after 7 iterations.

Dipole moment: (-54.111570, -37.512119, -0.304133) |e|*Ang

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

Kinetic:       +334.816812
Potential:     -497.136284
External:        +0.000000
XC:            -375.792251
Entropy (-ST):   -1.838601
Local:          +16.124830
--------------------------
Free energy:   -523.825494
Extrapolated:  -522.906194

Fermi level: -6.10841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16003    0.13917
  0   340     -6.14985    0.13381
  0   341     -6.13306    0.12474
  0   342     -6.08282    0.09697

  1   339     -6.22631    0.33990
  1   340     -6.18439    0.30280
  1   341     -6.11603    0.23068
  1   342     -6.08040    0.19130



Forces in eV/Ang:
  0 O    -0.00003   -0.01575    2.01097
  1 Ru    0.00001   -0.00018   -2.40742
  2 Ru   -0.00005   -0.01102    1.47444
  3 O    -1.15246    0.00600   -0.56670
  4 O     1.15245    0.00602   -0.56670
  5 O    -0.00003   -0.01044   -0.18062
  6 O     0.00001   -0.02001    0.36791
  7 Ru   -0.00001   -0.01981   -0.10892
  8 Ru    0.00021   -0.05945    0.29960
  9 O    -0.77924    0.00608    0.05101
 10 O     0.77922    0.00588    0.05092
 11 O    -0.00037   -0.00408   -0.10430
 12 O     0.00050   -0.06404   -0.01430
 13 Ru   -0.00068   -0.01574   -0.37936
 14 Ru    0.00102    0.00402    0.04445
 15 O     0.04273    0.01021   -0.00066
 16 O    -0.04175    0.00995   -0.00007
 17 O    -0.00225   -0.07353   -1.48017
 18 O    -0.00013   -0.01928    0.02545
 19 Ru    0.00656    0.12440    0.28947
 20 Ru    0.00473    0.60447    4.36945
 21 O     0.63234   -0.77305   -0.61045
 22 O    -0.63899   -0.79448   -0.62100
 23 O     0.00011    0.04351   -0.18751
 24 O    -0.00007   -0.00573    1.98563
 25 Ru    0.00012    0.02339   -2.40160
 26 Ru    0.00004    0.00357    1.49724
 27 O    -1.20741   -0.00223   -0.59533
 28 O     1.20743   -0.00219   -0.59532
 29 O    -0.00015   -0.00782   -0.25922
 30 O     0.00002    0.00633    0.35961
 31 Ru    0.00006    0.01491   -0.13724
 32 Ru    0.00029   -0.01661    0.33106
 33 O    -0.84759   -0.00641    0.01576
 34 O     0.84755   -0.00623    0.01595
 35 O    -0.00031   -0.02782   -0.15028
 36 O    -0.00004    0.10225    0.02884
 37 Ru    0.00009   -0.09537   -0.91061
 38 Ru    0.00164   -0.02101    0.04454
 39 O     0.10745    0.02250   -0.02248
 40 O    -0.10640    0.02240   -0.02293
 41 O     0.00807    0.28740   -2.02132
 42 O    -0.00192   -0.04952    0.01684
 43 Ru   -0.00231   -0.02403    0.16723
 44 Ru   -0.04176   -0.72474    6.69795
 45 O     1.63792   -0.75686   -1.64893
 46 O    -1.61389   -0.67843   -1.63764
 47 O    -0.00155   -0.08349   -0.16059
 48 O    -0.00005    0.02177    2.02130
 49 Ru    0.00015   -0.02007   -2.42550
 50 Ru   -0.00002    0.00712    1.49238
 51 O    -1.20736   -0.00359   -0.59189
 52 O     1.20739   -0.00361   -0.59191
 53 O    -0.00017    0.01006   -0.17444
 54 O     0.00002    0.01252    0.36094
 55 Ru   -0.00005    0.00632   -0.15769
 56 Ru    0.00042    0.08505    0.37603
 57 O    -0.86213   -0.00348    0.03055
 58 O     0.86225   -0.00343    0.03111
 59 O    -0.00028    0.02793   -0.12143
 60 O    -0.00051   -0.04099   -0.13941
 61 Ru    0.00277    0.01847   -0.48045
 62 Ru    0.00155    0.01460   -0.00219
 63 O     0.05265   -0.02858    0.00375
 64 O    -0.05251   -0.02885    0.00291
 65 O     0.00041   -0.00322   -0.00826
 66 O    -0.00076    0.07148    0.02427
 67 Ru   -0.00346   -0.06043    0.21075
 68 Ru   -0.00074   -0.27614   -0.22406
 69 O     1.23863    1.64660   -0.89708
 70 O    -1.21457    1.59105   -0.87312
 71 O    -0.00064    0.01698   -0.12877
 72 N     0.06178   -0.05464    0.00966
 73 N    -0.00475    0.04026    0.01187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.200990    1.581318   22.636705    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223216    4.764592   22.486613    ( 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  06:53:03  -4.89   +inf  -522.909184    2      1      
iter:   2  06:56:19  -3.75  -3.05  -523.631061    3      1      
iter:   3  06:59:35  -3.79  -2.18  -522.907655    3      1      
iter:   4  07:02:52  -4.70  -3.97  -522.907144    2      1      
iter:   5  07:06:08  -5.22  -4.33  -522.906558    2      1      
iter:   6  07:09:24  -5.68  -4.73  -522.906461    2      1      
iter:   7  07:12:40  -6.14  -4.84  -522.906323    2      1      
iter:   8  07:15:55  -6.64  -4.67  -522.906409    2      1      
iter:   9  07:19:11  -6.83  -4.93  -522.906097    2      1      
iter:  10  07:22:27  -7.43  -4.58  -522.906408    2      1      

Converged after 10 iterations.

Dipole moment: (-54.111800, -37.512251, -0.304450) |e|*Ang

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

Kinetic:       +334.826205
Potential:     -497.145946
External:        +0.000000
XC:            -375.791505
Entropy (-ST):   -1.838543
Local:          +16.124109
--------------------------
Free energy:   -523.825680
Extrapolated:  -522.906408

Fermi level: -6.10828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15986    0.13915
  0   340     -6.14965    0.13377
  0   341     -6.13286    0.12470
  0   342     -6.08270    0.09698

  1   339     -6.22611    0.33984
  1   340     -6.18424    0.30279
  1   341     -6.11600    0.23080
  1   342     -6.08029    0.19133



Forces in eV/Ang:
  0 O    -0.00005   -0.01616    2.01236
  1 Ru    0.00003   -0.00066   -2.40607
  2 Ru   -0.00005   -0.01145    1.47454
  3 O    -1.15257    0.00579   -0.56655
  4 O     1.15256    0.00581   -0.56655
  5 O    -0.00005   -0.01078   -0.18115
  6 O     0.00001   -0.02011    0.36757
  7 Ru   -0.00000   -0.02022   -0.10967
  8 Ru    0.00024   -0.05981    0.29940
  9 O    -0.77942    0.00597    0.05010
 10 O     0.77941    0.00578    0.05005
 11 O    -0.00040   -0.00423   -0.10500
 12 O     0.00041   -0.06422   -0.01504
 13 Ru   -0.00023   -0.01556   -0.38123
 14 Ru    0.00103    0.00360    0.04354
 15 O     0.04266    0.01012   -0.00153
 16 O    -0.04164    0.00989   -0.00099
 17 O    -0.00021   -0.07492   -1.48155
 18 O    -0.00007   -0.01965    0.02485
 19 Ru    0.00582    0.12418    0.28983
 20 Ru   -0.00323    0.60770    4.37063
 21 O     0.63436   -0.77897   -0.61500
 22 O    -0.63835   -0.79098   -0.61876
 23 O     0.00078    0.04299   -0.18754
 24 O    -0.00008   -0.00534    1.98700
 25 Ru    0.00013    0.02337   -2.39972
 26 Ru    0.00003    0.00399    1.49730
 27 O    -1.20757   -0.00224   -0.59521
 28 O     1.20760   -0.00221   -0.59519
 29 O    -0.00016   -0.00752   -0.25972
 30 O     0.00001    0.00642    0.35932
 31 Ru    0.00007    0.01490   -0.13797
 32 Ru    0.00032   -0.01628    0.33083
 33 O    -0.84776   -0.00642    0.01500
 34 O     0.84772   -0.00626    0.01519
 35 O    -0.00033   -0.02770   -0.15099
 36 O    -0.00010    0.10242    0.02826
 37 Ru    0.00048   -0.09559   -0.91194
 38 Ru    0.00157   -0.02067    0.04349
 39 O     0.10743    0.02250   -0.02337
 40 O    -0.10636    0.02239   -0.02394
 41 O     0.00775    0.28799   -2.02289
 42 O    -0.00171   -0.04900    0.01625
 43 Ru   -0.00367   -0.02429    0.16658
 44 Ru   -0.03998   -0.72547    6.69960
 45 O     1.63820   -0.75202   -1.65171
 46 O    -1.61027   -0.68437   -1.63337
 47 O    -0.00139   -0.08289   -0.16060
 48 O    -0.00005    0.02180    2.02258
 49 Ru    0.00014   -0.01958   -2.42413
 50 Ru   -0.00002    0.00712    1.49259
 51 O    -1.20746   -0.00336   -0.59174
 52 O     1.20750   -0.00338   -0.59175
 53 O    -0.00018    0.01008   -0.17500
 54 O     0.00002    0.01255    0.36042
 55 Ru   -0.00002    0.00673   -0.15845
 56 Ru    0.00045    0.08507    0.37577
 57 O    -0.86232   -0.00334    0.02976
 58 O     0.86242   -0.00328    0.03028
 59 O    -0.00031    0.02798   -0.12208
 60 O    -0.00062   -0.04101   -0.14010
 61 Ru    0.00276    0.01872   -0.48254
 62 Ru    0.00154    0.01467   -0.00321
 63 O     0.05265   -0.02850    0.00290
 64 O    -0.05237   -0.02876    0.00210
 65 O     0.00030   -0.00320   -0.00900
 66 O    -0.00065    0.07138    0.02358
 67 Ru   -0.00348   -0.05995    0.21092
 68 Ru    0.00021   -0.27604   -0.22434
 69 O     1.23844    1.64637   -0.89705
 70 O    -1.21465    1.59214   -0.87371
 71 O    -0.00050    0.01692   -0.12860
 72 N     0.07354   -0.05962    0.01704
 73 N    -0.00325    0.04201    0.00994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223097    1.577095   22.637026    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221070    4.765343   22.486869    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:42  -3.29   +inf  -522.962814    2      1      
iter:   2  07:57:58  -2.88  -2.63  -527.119089    3      1      
iter:   3  08:01:14  -3.09  -1.80  -522.925909    4      1      
iter:   4  08:04:30  -3.80  -3.03  -522.916749    3      1      
iter:   5  08:07:46  -4.45  -3.36  -522.910411    3      1      
iter:   6  08:11:03  -4.71  -3.51  -522.907472    3      1      
iter:   7  08:14:19  -5.22  -4.02  -522.907434    2      1      
iter:   8  08:17:35  -5.26  -3.98  -522.905056    2      1      
iter:   9  08:20:52  -5.48  -3.99  -522.905359    2      1      
iter:  10  08:24:08  -5.69  -4.19  -522.906369    2      1      
iter:  11  08:27:24  -6.09  -4.44  -522.905820    2      1      
iter:  12  08:30:41  -6.40  -4.57  -522.906096    2      1      
iter:  13  08:33:57  -6.64  -4.40  -522.906513    2      1      
iter:  14  08:37:13  -6.88  -4.23  -522.905725    2      1      
iter:  15  08:40:30  -7.07  -4.44  -522.906126    2      1      
iter:  16  08:43:46  -7.35  -4.87  -522.906099    2      1      
iter:  17  08:47:02  -7.47  -4.94  -522.906076    2      1      

Converged after 17 iterations.

Dipole moment: (-54.113712, -37.512802, -0.304408) |e|*Ang

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

Kinetic:       +334.695781
Potential:     -497.030291
External:        +0.000000
XC:            -375.776938
Entropy (-ST):   -1.838784
Local:          +16.124765
--------------------------
Free energy:   -523.825468
Extrapolated:  -522.906076

Fermi level: -6.10856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16034    0.13925
  0   340     -6.15012    0.13388
  0   341     -6.13321    0.12474
  0   342     -6.08292    0.09695

  1   339     -6.22637    0.33983
  1   340     -6.18453    0.30280
  1   341     -6.11624    0.23076
  1   342     -6.08056    0.19131



Forces in eV/Ang:
  0 O    -0.00015   -0.01526    2.01021
  1 Ru    0.00009    0.00037   -2.40743
  2 Ru   -0.00001   -0.01040    1.47552
  3 O    -1.15301    0.00626   -0.56662
  4 O     1.15303    0.00628   -0.56658
  5 O    -0.00015   -0.01007   -0.18132
  6 O     0.00005   -0.01985    0.36740
  7 Ru    0.00005   -0.01939   -0.10962
  8 Ru    0.00035   -0.05909    0.29915
  9 O    -0.77935    0.00616    0.05059
 10 O     0.77935    0.00601    0.05080
 11 O    -0.00054   -0.00397   -0.10483
 12 O     0.00014   -0.06368   -0.01486
 13 Ru    0.00311   -0.01377   -0.37931
 14 Ru    0.00110    0.00424    0.04447
 15 O     0.04303    0.01001   -0.00054
 16 O    -0.04114    0.01035   -0.00088
 17 O    -0.00201   -0.08153   -1.47961
 18 O     0.00001   -0.01814    0.02491
 19 Ru   -0.00551    0.12436    0.28811
 20 Ru   -0.02283    0.62480    4.38718
 21 O     0.65430   -0.81820   -0.63468
 22 O    -0.62998   -0.76378   -0.60743
 23 O     0.00404    0.04359   -0.18856
 24 O    -0.00012   -0.00629    1.98485
 25 Ru    0.00016    0.02334   -2.40227
 26 Ru    0.00002    0.00290    1.49826
 27 O    -1.20788   -0.00225   -0.59522
 28 O     1.20798   -0.00225   -0.59516
 29 O    -0.00014   -0.00829   -0.25987
 30 O     0.00003    0.00615    0.35920
 31 Ru    0.00012    0.01485   -0.13809
 32 Ru    0.00051   -0.01711    0.33053
 33 O    -0.84777   -0.00634    0.01550
 34 O     0.84765   -0.00634    0.01572
 35 O    -0.00044   -0.02795   -0.15087
 36 O    -0.00100    0.10184    0.02841
 37 Ru    0.00308   -0.09473   -0.91026
 38 Ru    0.00140   -0.02132    0.04453
 39 O     0.10782    0.02276   -0.02181
 40 O    -0.10598    0.02213   -0.02387
 41 O     0.00655    0.29001   -2.02050
 42 O     0.00018   -0.05056    0.01650
 43 Ru   -0.01868   -0.02417    0.16663
 44 Ru   -0.02887   -0.72949    6.70821
 45 O     1.64627   -0.72009   -1.66141
 46 O    -1.58429   -0.72666   -1.61538
 47 O    -0.00170   -0.08372   -0.16182
 48 O    -0.00008    0.02186    2.02067
 49 Ru    0.00009   -0.02056   -2.42538
 50 Ru   -0.00004    0.00720    1.49320
 51 O    -1.20794   -0.00382   -0.59181
 52 O     1.20796   -0.00385   -0.59178
 53 O    -0.00017    0.01014   -0.17499
 54 O    -0.00000    0.01253    0.36083
 55 Ru    0.00010    0.00597   -0.15839
 56 Ru    0.00059    0.08507    0.37574
 57 O    -0.86236   -0.00359    0.03051
 58 O     0.86227   -0.00347    0.03074
 59 O    -0.00046    0.02795   -0.12181
 60 O    -0.00185   -0.04106   -0.13909
 61 Ru    0.00218    0.01790   -0.48103
 62 Ru    0.00165    0.01465   -0.00255
 63 O     0.05320   -0.02878    0.00345
 64 O    -0.05181   -0.02884    0.00272
 65 O    -0.00053   -0.00294   -0.01012
 66 O     0.00037    0.07122    0.02392
 67 Ru   -0.00284   -0.06034    0.20907
 68 Ru    0.00912   -0.27457   -0.22321
 69 O     1.23803    1.64270   -0.89712
 70 O    -1.21761    1.59687   -0.87626
 71 O    -0.00076    0.01699   -0.12974
 72 N    -0.10830   -0.02632   -0.02032
 73 N     0.02271    0.04353    0.01146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207017    1.580163   22.636626    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222671    4.764795   22.486658    ( 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  09:20:56  -3.57   +inf  -522.909734    3      1      
iter:   2  09:24:09  -3.85  -3.16  -523.297626    3      1      
iter:   3  09:27:23  -4.07  -2.31  -522.906045    3      1      
iter:   4  09:30:39  -4.60  -3.47  -522.907802    3      1      
iter:   5  09:33:54  -5.11  -3.98  -522.906536    3      1      
iter:   6  09:37:11  -5.32  -4.22  -522.905785    2      1      
iter:   7  09:40:27  -5.61  -3.95  -522.906585    2      1      
iter:   8  09:43:43  -5.79  -4.27  -522.906953    2      1      
iter:   9  09:46:59  -6.05  -4.18  -522.906216    2      1      
iter:  10  09:50:15  -6.32  -4.12  -522.906617    2      1      
iter:  11  09:53:32  -6.57  -4.47  -522.906942    2      1      
iter:  12  09:56:48  -6.93  -4.50  -522.906634    2      1      
iter:  13  10:00:03  -7.14  -4.72  -522.906573    2      1      
iter:  14  10:03:19  -7.38  -4.84  -522.906706    2      1      
iter:  15  10:06:35  -7.48  -4.70  -522.906323    2      1      

Converged after 15 iterations.

Dipole moment: (-54.112663, -37.512470, -0.303282) |e|*Ang

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

Kinetic:       +334.811042
Potential:     -497.129856
External:        +0.000000
XC:            -375.791529
Entropy (-ST):   -1.839220
Local:          +16.123630
--------------------------
Free energy:   -523.825933
Extrapolated:  -522.906323

Fermi level: -6.10852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16038    0.13930
  0   340     -6.15055    0.13413
  0   341     -6.13312    0.12471
  0   342     -6.08269    0.09684

  1   339     -6.22674    0.34015
  1   340     -6.18455    0.30285
  1   341     -6.11570    0.23020
  1   342     -6.08003    0.19079



Forces in eV/Ang:
  0 O    -0.00004   -0.01609    2.00795
  1 Ru    0.00005   -0.00042   -2.41418
  2 Ru   -0.00004   -0.01118    1.47482
  3 O    -1.15340    0.00585   -0.56765
  4 O     1.15340    0.00587   -0.56764
  5 O    -0.00007   -0.01079   -0.18177
  6 O     0.00002   -0.02014    0.36560
  7 Ru    0.00000   -0.02010   -0.11304
  8 Ru    0.00030   -0.05963    0.29585
  9 O    -0.77936    0.00589    0.04885
 10 O     0.77934    0.00570    0.04884
 11 O    -0.00046   -0.00422   -0.10599
 12 O     0.00028   -0.06448   -0.01560
 13 Ru    0.00023   -0.01564   -0.38171
 14 Ru    0.00127    0.00383    0.04275
 15 O     0.04295    0.00991   -0.00162
 16 O    -0.04182    0.00971   -0.00128
 17 O     0.00287   -0.07727   -1.48000
 18 O     0.00017   -0.01914    0.02638
 19 Ru    0.00150    0.12434    0.28310
 20 Ru    0.02184    0.60595    4.36671
 21 O     0.63720   -0.78438   -0.61828
 22 O    -0.63894   -0.78545   -0.61890
 23 O    -0.00511    0.04314   -0.18937
 24 O    -0.00007   -0.00539    1.98259
 25 Ru    0.00014    0.02346   -2.40807
 26 Ru    0.00003    0.00373    1.49760
 27 O    -1.20839   -0.00221   -0.59632
 28 O     1.20843   -0.00218   -0.59630
 29 O    -0.00020   -0.00750   -0.26037
 30 O    -0.00000    0.00651    0.35729
 31 Ru    0.00007    0.01491   -0.14131
 32 Ru    0.00037   -0.01641    0.32714
 33 O    -0.84767   -0.00639    0.01372
 34 O     0.84761   -0.00626    0.01392
 35 O    -0.00036   -0.02768   -0.15197
 36 O    -0.00012    0.10241    0.02712
 37 Ru    0.00088   -0.09377   -0.91289
 38 Ru    0.00141   -0.02077    0.04290
 39 O     0.10736    0.02242   -0.02324
 40 O    -0.10622    0.02233   -0.02417
 41 O     0.00701    0.28906   -2.02021
 42 O    -0.00112   -0.04977    0.01781
 43 Ru   -0.00907   -0.02387    0.15944
 44 Ru   -0.04058   -0.72541    6.69933
 45 O     1.63853   -0.74754   -1.65412
 46 O    -1.60576   -0.69112   -1.63141
 47 O    -0.00075   -0.08351   -0.16304
 48 O    -0.00005    0.02178    2.01825
 49 Ru    0.00013   -0.01993   -2.43232
 50 Ru   -0.00003    0.00707    1.49292
 51 O    -1.20830   -0.00344   -0.59284
 52 O     1.20834   -0.00346   -0.59283
 53 O    -0.00022    0.01010   -0.17552
 54 O     0.00001    0.01251    0.35842
 55 Ru   -0.00001    0.00659   -0.16181
 56 Ru    0.00049    0.08493    0.37224
 57 O    -0.86228   -0.00329    0.02858
 58 O     0.86235   -0.00321    0.02904
 59 O    -0.00034    0.02795   -0.12305
 60 O    -0.00074   -0.04106   -0.14047
 61 Ru    0.00281    0.01750   -0.48281
 62 Ru    0.00153    0.01453   -0.00386
 63 O     0.05301   -0.02834    0.00249
 64 O    -0.05254   -0.02860    0.00177
 65 O    -0.00009   -0.00322   -0.01000
 66 O    -0.00019    0.07160    0.02530
 67 Ru   -0.00326   -0.06011    0.20328
 68 Ru    0.00170   -0.27504   -0.22121
 69 O     1.23976    1.64488   -0.89934
 70 O    -1.21574    1.59231   -0.87626
 71 O    -0.00031    0.01728   -0.13052
 72 N     0.08909   -0.06992    0.02666
 73 N    -0.00315    0.04464    0.01299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209955    1.579667   22.636768    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222424    4.764742   22.486775    ( 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  10:47:04  -3.97   +inf  -523.389086    3      1      
iter:   2  10:50:19  -2.19  -2.26  -545.927039    3      1      
iter:   3  10:53:31  -2.54  -1.44  -523.028576    4      1      
iter:   4  10:56:46  -3.13  -2.53  -522.925442    3      1      
iter:   5  11:00:03  -3.66  -3.02  -522.908986    3      1      
iter:   6  11:03:19  -4.15  -3.52  -522.910020    3      1      
iter:   7  11:06:35  -4.71  -3.77  -522.907603    3      1      
iter:   8  11:09:50  -5.03  -3.80  -522.906346    3      1      
iter:   9  11:13:07  -5.36  -3.79  -522.906796    2      1      
iter:  10  11:16:24  -5.81  -4.15  -522.906496    2      1      
iter:  11  11:19:40  -5.93  -4.04  -522.906972    2      1      
iter:  12  11:22:56  -6.42  -4.25  -522.906803    2      1      
iter:  13  11:26:12  -6.70  -4.47  -522.906916    2      1      
iter:  14  11:29:28  -7.02  -4.48  -522.906352    2      1      
iter:  15  11:32:44  -7.15  -4.33  -522.906602    2      1      
iter:  16  11:35:54  -7.34  -4.81  -522.906537    2      1      
iter:  17  11:39:01  -7.59  -5.02  -522.906502    2      1      

Converged after 17 iterations.

Dipole moment: (-54.112707, -37.512628, -0.304241) |e|*Ang

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

Kinetic:       +334.756244
Potential:     -497.081538
External:        +0.000000
XC:            -375.785098
Entropy (-ST):   -1.838816
Local:          +16.123296
--------------------------
Free energy:   -523.825910
Extrapolated:  -522.906502

Fermi level: -6.10832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16006    0.13923
  0   340     -6.14994    0.13391
  0   341     -6.13287    0.12469
  0   342     -6.08260    0.09690

  1   339     -6.22631    0.33997
  1   340     -6.18430    0.30281
  1   341     -6.11591    0.23066
  1   342     -6.08014    0.19112



Forces in eV/Ang:
  0 O    -0.00008   -0.01585    2.01272
  1 Ru    0.00005   -0.00039   -2.40718
  2 Ru   -0.00003   -0.01117    1.47729
  3 O    -1.15354    0.00593   -0.56618
  4 O     1.15355    0.00595   -0.56616
  5 O    -0.00009   -0.01062   -0.18109
  6 O     0.00003   -0.02003    0.36774
  7 Ru    0.00001   -0.02003   -0.10945
  8 Ru    0.00029   -0.05961    0.29935
  9 O    -0.77967    0.00598    0.05001
 10 O     0.77966    0.00580    0.05006
 11 O    -0.00046   -0.00412   -0.10489
 12 O     0.00029   -0.06387   -0.01382
 13 Ru    0.00108   -0.01521   -0.37956
 14 Ru    0.00108    0.00388    0.04424
 15 O     0.04232    0.00988   -0.00120
 16 O    -0.04097    0.00984   -0.00103
 17 O    -0.00026   -0.07758   -1.48145
 18 O     0.00000   -0.01903    0.02645
 19 Ru    0.00087    0.12407    0.28751
 20 Ru   -0.00433    0.61225    4.37262
 21 O     0.64186   -0.79344   -0.62302
 22 O    -0.63542   -0.77998   -0.61537
 23 O     0.00091    0.04324   -0.18658
 24 O    -0.00009   -0.00562    1.98734
 25 Ru    0.00014    0.02339   -2.40123
 26 Ru    0.00003    0.00377    1.50009
 27 O    -1.20850   -0.00227   -0.59485
 28 O     1.20856   -0.00224   -0.59482
 29 O    -0.00016   -0.00768   -0.25967
 30 O     0.00002    0.00638    0.35946
 31 Ru    0.00009    0.01493   -0.13771
 32 Ru    0.00040   -0.01641    0.33083
 33 O    -0.84793   -0.00635    0.01483
 34 O     0.84786   -0.00625    0.01503
 35 O    -0.00038   -0.02778   -0.15091
 36 O    -0.00042    0.10202    0.02884
 37 Ru    0.00150   -0.09470   -0.91084
 38 Ru    0.00146   -0.02086    0.04440
 39 O     0.10678    0.02247   -0.02288
 40 O    -0.10543    0.02219   -0.02405
 41 O     0.00724    0.28853   -2.02208
 42 O    -0.00096   -0.04966    0.01808
 43 Ru   -0.01012   -0.02370    0.16409
 44 Ru   -0.03645   -0.72527    6.70364
 45 O     1.64156   -0.73988   -1.65584
 46 O    -1.60050   -0.70036   -1.62686
 47 O    -0.00134   -0.08326   -0.15972
 48 O    -0.00006    0.02177    2.02303
 49 Ru    0.00012   -0.01987   -2.42525
 50 Ru   -0.00003    0.00707    1.49533
 51 O    -1.20845   -0.00346   -0.59137
 52 O     1.20849   -0.00349   -0.59137
 53 O    -0.00018    0.01009   -0.17490
 54 O     0.00001    0.01252    0.36077
 55 Ru    0.00002    0.00652   -0.15818
 56 Ru    0.00051    0.08496    0.37582
 57 O    -0.86260   -0.00340    0.02974
 58 O     0.86263   -0.00332    0.03014
 59 O    -0.00037    0.02794   -0.12186
 60 O    -0.00108   -0.04114   -0.13825
 61 Ru    0.00259    0.01840   -0.48080
 62 Ru    0.00155    0.01456   -0.00231
 63 O     0.05246   -0.02831    0.00291
 64 O    -0.05175   -0.02850    0.00216
 65 O    -0.00004   -0.00325   -0.01029
 66 O    -0.00022    0.07133    0.02517
 67 Ru   -0.00327   -0.06026    0.20845
 68 Ru    0.00375   -0.27514   -0.22436
 69 O     1.23824    1.64411   -0.89855
 70 O    -1.21550    1.59289   -0.87599
 71 O    -0.00052    0.01699   -0.12746
 72 N    -0.02357   -0.05478    0.01888
 73 N     0.00594    0.04348    0.00689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.215816    1.578392   22.637072    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222121    4.764134   22.486890    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:46:48  -4.43   +inf  -522.913763    3      1      
iter:   2  11:50:05  -4.30  -3.35  -523.032439    3      1      
iter:   3  11:53:21  -4.39  -2.47  -522.907330    3      1      
iter:   4  11:56:37  -4.95  -3.49  -522.906406    3      1      
iter:   5  11:59:53  -5.47  -4.17  -522.906703    2      1      
iter:   6  12:03:10  -5.98  -4.27  -522.906342    2      1      
iter:   7  12:06:26  -6.26  -4.79  -522.906346    2      1      
iter:   8  12:09:43  -6.61  -4.83  -522.906245    2      1      
iter:   9  12:12:59  -6.83  -4.79  -522.906220    2      1      
iter:  10  12:16:15  -7.17  -4.65  -522.906201    2      1      
iter:  11  12:19:33  -7.28  -4.87  -522.906811    2      1      
iter:  12  12:22:49  -7.40  -4.34  -522.906219    2      1      
iter:  13  12:26:05  -7.91  -4.87  -522.906318    2      1      

Converged after 13 iterations.

Dipole moment: (-54.112975, -37.512703, -0.304375) |e|*Ang

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

Kinetic:       +334.741606
Potential:     -497.074777
External:        +0.000000
XC:            -375.778874
Entropy (-ST):   -1.838748
Local:          +16.125101
--------------------------
Free energy:   -523.825692
Extrapolated:  -522.906318

Fermi level: -6.10860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16025    0.13919
  0   340     -6.15011    0.13385
  0   341     -6.13323    0.12473
  0   342     -6.08298    0.09695

  1   339     -6.22641    0.33983
  1   340     -6.18458    0.30281
  1   341     -6.11619    0.23065
  1   342     -6.08052    0.19123



Forces in eV/Ang:
  0 O    -0.00012   -0.01590    2.01093
  1 Ru    0.00007   -0.00043   -2.40774
  2 Ru   -0.00002   -0.01122    1.47514
  3 O    -1.15284    0.00592   -0.56651
  4 O     1.15285    0.00594   -0.56649
  5 O    -0.00012   -0.01061   -0.18109
  6 O     0.00003   -0.02004    0.36734
  7 Ru    0.00003   -0.02003   -0.10944
  8 Ru    0.00034   -0.05960    0.29933
  9 O    -0.77923    0.00602    0.05035
 10 O     0.77923    0.00584    0.05047
 11 O    -0.00051   -0.00408   -0.10425
 12 O     0.00020   -0.06430   -0.01427
 13 Ru    0.00207   -0.01505   -0.37834
 14 Ru    0.00101    0.00373    0.04455
 15 O     0.04291    0.00992   -0.00055
 16 O    -0.04144    0.01005   -0.00044
 17 O     0.00032   -0.07996   -1.47964
 18 O     0.00015   -0.01910    0.02552
 19 Ru   -0.00079    0.12377    0.28912
 20 Ru   -0.01671    0.61907    4.38623
 21 O     0.64721   -0.80572   -0.62929
 22 O    -0.63352   -0.77246   -0.61006
 23 O     0.00428    0.04320   -0.18794
 24 O    -0.00011   -0.00558    1.98556
 25 Ru    0.00015    0.02340   -2.40169
 26 Ru    0.00003    0.00377    1.49791
 27 O    -1.20780   -0.00223   -0.59518
 28 O     1.20787   -0.00222   -0.59513
 29 O    -0.00016   -0.00768   -0.25968
 30 O     0.00002    0.00636    0.35908
 31 Ru    0.00010    0.01490   -0.13768
 32 Ru    0.00046   -0.01653    0.33066
 33 O    -0.84761   -0.00636    0.01519
 34 O     0.84752   -0.00630    0.01541
 35 O    -0.00041   -0.02780   -0.15031
 36 O    -0.00064    0.10222    0.02887
 37 Ru    0.00233   -0.09409   -0.90979
 38 Ru    0.00132   -0.02076    0.04480
 39 O     0.10758    0.02263   -0.02210
 40 O    -0.10611    0.02220   -0.02353
 41 O     0.00705    0.28716   -2.02010
 42 O    -0.00064   -0.04954    0.01727
 43 Ru   -0.01303   -0.02390    0.16641
 44 Ru   -0.03375   -0.71976    6.70844
 45 O     1.64552   -0.73299   -1.65988
 46 O    -1.59483   -0.71478   -1.61977
 47 O    -0.00127   -0.08325   -0.16106
 48 O    -0.00007    0.02179    2.02113
 49 Ru    0.00010   -0.01984   -2.42579
 50 Ru   -0.00004    0.00712    1.49314
 51 O    -1.20776   -0.00349   -0.59170
 52 O     1.20779   -0.00352   -0.59169
 53 O    -0.00019    0.01008   -0.17489
 54 O     0.00000    0.01253    0.36031
 55 Ru    0.00006    0.00654   -0.15819
 56 Ru    0.00055    0.08501    0.37572
 57 O    -0.86223   -0.00342    0.03011
 58 O     0.86219   -0.00333    0.03044
 59 O    -0.00041    0.02792   -0.12134
 60 O    -0.00140   -0.04111   -0.13896
 61 Ru    0.00257    0.01885   -0.47967
 62 Ru    0.00150    0.01456   -0.00195
 63 O     0.05309   -0.02852    0.00359
 64 O    -0.05208   -0.02866    0.00289
 65 O    -0.00015   -0.00306   -0.00853
 66 O    -0.00008    0.07122    0.02468
 67 Ru   -0.00337   -0.05983    0.21029
 68 Ru    0.00633   -0.27488   -0.22334
 69 O     1.23661    1.64242   -0.89629
 70 O    -1.21422    1.59261   -0.87418
 71 O    -0.00037    0.01696   -0.12897
 72 N    -0.08043   -0.04537   -0.00462
 73 N     0.01148    0.04871    0.00357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.230711    1.575124   22.636554    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221421    4.762948   22.486861    ( 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  12:59:52  -3.64   +inf  -522.905272    2      1      
iter:   2  13:03:08  -4.40  -3.84  -522.921404    3      1      
iter:   3  13:06:24  -4.73  -3.09  -522.904943    2      1      
iter:   4  13:09:40  -5.08  -3.99  -522.906326    3      1      
iter:   5  13:12:56  -5.29  -4.03  -522.905421    3      1      
iter:   6  13:16:12  -5.46  -3.91  -522.905593    2      1      
iter:   7  13:19:29  -5.65  -4.46  -522.905643    2      1      
iter:   8  13:22:45  -5.87  -4.66  -522.906396    2      1      
iter:   9  13:26:01  -6.24  -4.15  -522.904983    2      1      
iter:  10  13:29:17  -6.41  -3.99  -522.905819    2      1      
iter:  11  13:32:33  -6.77  -4.73  -522.905702    2      1      
iter:  12  13:35:49  -7.04  -4.50  -522.905796    2      1      
iter:  13  13:39:06  -7.34  -4.82  -522.905716    2      1      
iter:  14  13:42:22  -7.41  -5.11  -522.905757    2      1      

Converged after 14 iterations.

Dipole moment: (-54.114455, -37.513286, -0.304294) |e|*Ang

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

Kinetic:       +334.790902
Potential:     -497.114692
External:        +0.000000
XC:            -375.787170
Entropy (-ST):   -1.838637
Local:          +16.124522
--------------------------
Free energy:   -523.825076
Extrapolated:  -522.905757

Fermi level: -6.10847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.16016    0.13920
  0   340     -6.14997    0.13384
  0   341     -6.13306    0.12470
  0   342     -6.08289    0.09698

  1   339     -6.22622    0.33977
  1   340     -6.18445    0.30280
  1   341     -6.11612    0.23071
  1   342     -6.08047    0.19130



Forces in eV/Ang:
  0 O    -0.00019   -0.01602    2.01113
  1 Ru    0.00012   -0.00065   -2.40764
  2 Ru    0.00000   -0.01137    1.47461
  3 O    -1.15254    0.00583   -0.56672
  4 O     1.15257    0.00585   -0.56667
  5 O    -0.00019   -0.01066   -0.18096
  6 O     0.00006   -0.02006    0.36759
  7 Ru    0.00007   -0.02008   -0.10965
  8 Ru    0.00044   -0.05960    0.29941
  9 O    -0.77921    0.00603    0.05022
 10 O     0.77920    0.00588    0.05051
 11 O    -0.00061   -0.00401   -0.10482
 12 O    -0.00011   -0.06440   -0.01503
 13 Ru    0.00440   -0.01415   -0.37883
 14 Ru    0.00094    0.00374    0.04450
 15 O     0.04306    0.00985   -0.00065
 16 O    -0.04115    0.01032   -0.00088
 17 O     0.00259   -0.08514   -1.48104
 18 O    -0.00006   -0.01852    0.02507
 19 Ru   -0.00911    0.12434    0.28925
 20 Ru   -0.03328    0.63202    4.36911
 21 O     0.66058   -0.83278   -0.64375
 22 O    -0.62917   -0.75672   -0.60188
 23 O     0.00478    0.04335   -0.18787
 24 O    -0.00014   -0.00541    1.98572
 25 Ru    0.00019    0.02340   -2.40136
 26 Ru    0.00001    0.00395    1.49739
 27 O    -1.20751   -0.00222   -0.59540
 28 O     1.20763   -0.00222   -0.59532
 29 O    -0.00017   -0.00759   -0.25959
 30 O     0.00001    0.00638    0.35934
 31 Ru    0.00016    0.01490   -0.13785
 32 Ru    0.00059   -0.01656    0.33058
 33 O    -0.84765   -0.00631    0.01524
 34 O     0.84750   -0.00635    0.01549
 35 O    -0.00048   -0.02783   -0.15091
 36 O    -0.00112    0.10211    0.02821
 37 Ru    0.00416   -0.09264   -0.91020
 38 Ru    0.00120   -0.02082    0.04452
 39 O     0.10783    0.02280   -0.02183
 40 O    -0.10596    0.02205   -0.02409
 41 O     0.00616    0.28438   -2.02001
 42 O     0.00062   -0.04983    0.01680
 43 Ru   -0.02393   -0.02419    0.16719
 44 Ru   -0.02838   -0.71163    6.70541
 45 O     1.65501   -0.71750   -1.66941
 46 O    -1.58101   -0.74360   -1.60632
 47 O    -0.00119   -0.08358   -0.16075
 48 O    -0.00009    0.02178    2.02124
 49 Ru    0.00007   -0.01964   -2.42567
 50 Ru   -0.00005    0.00710    1.49264
 51 O    -1.20747   -0.00341   -0.59192
 52 O     1.20750   -0.00344   -0.59188
 53 O    -0.00021    0.01006   -0.17481
 54 O    -0.00001    0.01253    0.36048
 55 Ru    0.00016    0.00659   -0.15840
 56 Ru    0.00067    0.08493    0.37567
 57 O    -0.86230   -0.00346    0.03022
 58 O     0.86214   -0.00332    0.03036
 59 O    -0.00052    0.02790   -0.12195
 60 O    -0.00220   -0.04136   -0.13963
 61 Ru    0.00237    0.01904   -0.48115
 62 Ru    0.00155    0.01454   -0.00238
 63 O     0.05350   -0.02867    0.00336
 64 O    -0.05172   -0.02871    0.00272
 65 O    -0.00075   -0.00261   -0.00958
 66 O     0.00059    0.07070    0.02413
 67 Ru   -0.00328   -0.05972    0.21035
 68 Ru    0.01265   -0.27217   -0.22296
 69 O     1.23480    1.63885   -0.89519
 70 O    -1.21342    1.59178   -0.87346
 71 O    -0.00048    0.01681   -0.12869
 72 N    -0.11105   -0.00192    0.00755
 73 N     0.02429    0.05672    0.00979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.243820    1.572901   22.635664    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221311    4.761757   22.486573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:29  -3.75   +inf  -522.906038    2      1      
iter:   2  14:31:45  -3.84  -3.13  -523.399657    3      1      
iter:   3  14:35:01  -4.07  -2.26  -522.905284    3      1      
iter:   4  14:38:17  -4.78  -3.79  -522.905848    3      1      
iter:   5  14:41:33  -5.26  -4.01  -522.904655    3      1      
iter:   6  14:44:49  -5.46  -4.19  -522.903995    2      1      
iter:   7  14:48:05  -5.77  -4.04  -522.904609    2      1      
iter:   8  14:51:21  -5.89  -4.28  -522.904632    2      1      
iter:   9  14:54:37  -6.11  -4.53  -522.904443    2      1      
iter:  10  14:57:53  -6.46  -4.56  -522.904546    2      1      
iter:  11  15:01:09  -6.75  -4.71  -522.905177    2      1      
iter:  12  15:04:25  -7.06  -4.24  -522.904684    2      1      
iter:  13  15:07:41  -7.26  -4.84  -522.904662    2      1      
iter:  14  15:10:57  -7.31  -4.59  -522.904689    2      1      
iter:  15  15:14:08  -7.51  -4.92  -522.904693    2      1      

Converged after 15 iterations.

Dipole moment: (-54.115460, -37.514194, -0.303929) |e|*Ang

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

Kinetic:       +334.901728
Potential:     -497.204696
External:        +0.000000
XC:            -375.806295
Entropy (-ST):   -1.838544
Local:          +16.123842
--------------------------
Free energy:   -523.823966
Extrapolated:  -522.904693

Fermi level: -6.10811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15982    0.13921
  0   340     -6.14955    0.13381
  0   341     -6.13268    0.12469
  0   342     -6.08260    0.09701

  1   339     -6.22573    0.33967
  1   340     -6.18406    0.30278
  1   341     -6.11577    0.23073
  1   342     -6.08019    0.19140



Forces in eV/Ang:
  0 O    -0.00025   -0.01560    2.01100
  1 Ru    0.00017   -0.00017   -2.40812
  2 Ru    0.00002   -0.01088    1.47438
  3 O    -1.15263    0.00606   -0.56695
  4 O     1.15268    0.00608   -0.56689
  5 O    -0.00025   -0.01038   -0.18157
  6 O     0.00007   -0.01997    0.36688
  7 Ru    0.00007   -0.01978   -0.11063
  8 Ru    0.00058   -0.05945    0.29885
  9 O    -0.77918    0.00606    0.05002
 10 O     0.77919    0.00591    0.05043
 11 O    -0.00074   -0.00402   -0.10520
 12 O    -0.00032   -0.06442   -0.01533
 13 Ru    0.00621   -0.01375   -0.37945
 14 Ru    0.00102    0.00370    0.04411
 15 O     0.04323    0.00971   -0.00058
 16 O    -0.04091    0.01041   -0.00136
 17 O     0.00538   -0.08861   -1.48337
 18 O     0.00057   -0.01847    0.02457
 19 Ru   -0.01282    0.12426    0.28998
 20 Ru   -0.04448    0.63915    4.34057
 21 O     0.67088   -0.85720   -0.65731
 22 O    -0.62672   -0.74191   -0.59347
 23 O     0.00686    0.04321   -0.18707
 24 O    -0.00016   -0.00587    1.98560
 25 Ru    0.00022    0.02337   -2.40245
 26 Ru    0.00001    0.00344    1.49711
 27 O    -1.20755   -0.00222   -0.59561
 28 O     1.20771   -0.00224   -0.59550
 29 O    -0.00019   -0.00791   -0.26017
 30 O     0.00001    0.00628    0.35867
 31 Ru    0.00017    0.01485   -0.13902
 32 Ru    0.00074   -0.01683    0.32985
 33 O    -0.84766   -0.00629    0.01503
 34 O     0.84747   -0.00639    0.01530
 35 O    -0.00057   -0.02784   -0.15137
 36 O    -0.00153    0.10162    0.02806
 37 Ru    0.00577   -0.09189   -0.91109
 38 Ru    0.00087   -0.02089    0.04431
 39 O     0.10801    0.02287   -0.02162
 40 O    -0.10582    0.02200   -0.02476
 41 O     0.00561    0.28153   -2.02109
 42 O     0.00153   -0.04980    0.01642
 43 Ru   -0.03157   -0.02409    0.16752
 44 Ru   -0.02607   -0.70231    6.69689
 45 O     1.66472   -0.70276   -1.67954
 46 O    -1.57108   -0.76791   -1.59449
 47 O    -0.00068   -0.08376   -0.16029
 48 O    -0.00011    0.02183    2.02122
 49 Ru    0.00004   -0.02010   -2.42606
 50 Ru   -0.00006    0.00714    1.49223
 51 O    -1.20758   -0.00363   -0.59215
 52 O     1.20761   -0.00367   -0.59208
 53 O    -0.00023    0.01008   -0.17534
 54 O    -0.00002    0.01253    0.36007
 55 Ru    0.00022    0.00634   -0.15942
 56 Ru    0.00078    0.08497    0.37518
 57 O    -0.86233   -0.00350    0.03017
 58 O     0.86206   -0.00334    0.03015
 59 O    -0.00063    0.02792   -0.12228
 60 O    -0.00285   -0.04128   -0.13962
 61 Ru    0.00255    0.01979   -0.48189
 62 Ru    0.00151    0.01459   -0.00244
 63 O     0.05387   -0.02865    0.00323
 64 O    -0.05145   -0.02864    0.00265
 65 O    -0.00131   -0.00240   -0.00960
 66 O     0.00128    0.07052    0.02369
 67 Ru   -0.00358   -0.05936    0.21079
 68 Ru    0.01714   -0.27217   -0.22344
 69 O     1.23292    1.63692   -0.89357
 70 O    -1.21047    1.59078   -0.87234
 71 O    -0.00017    0.01693   -0.12815
 72 N    -0.16290   -0.01519    0.05809
 73 N     0.02947    0.06078    0.02371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253107    1.571935   22.635801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221925    4.759982   22.486679    ( 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  15:44:34  -4.01   +inf  -522.920944    3      1      
iter:   2  15:47:50  -3.30  -2.82  -524.741373    3      1      
iter:   3  15:51:06  -3.51  -1.98  -522.908334    3      1      
iter:   4  15:54:22  -4.39  -3.65  -522.906054    3      1      
iter:   5  15:57:38  -4.81  -3.73  -522.905206    3      1      
iter:   6  16:00:54  -5.28  -3.92  -522.904282    3      1      
iter:   7  16:04:11  -5.67  -4.31  -522.904012    2      1      
iter:   8  16:07:27  -5.97  -4.39  -522.903663    2      1      
iter:   9  16:10:43  -6.04  -4.49  -522.902946    2      1      
iter:  10  16:13:59  -6.66  -4.12  -522.903708    2      1      
iter:  11  16:17:16  -6.58  -4.38  -522.903895    2      1      
iter:  12  16:20:32  -6.66  -4.36  -522.903245    2      1      
iter:  13  16:23:49  -7.05  -4.53  -522.903449    2      1      
iter:  14  16:27:05  -7.37  -4.75  -522.903536    2      1      
iter:  15  16:30:21  -7.62  -5.04  -522.903437    2      1      

Converged after 15 iterations.

Dipole moment: (-54.116301, -37.514080, -0.303191) |e|*Ang

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

Kinetic:       +334.855549
Potential:     -497.165599
External:        +0.000000
XC:            -375.798757
Entropy (-ST):   -1.839016
Local:          +16.124878
--------------------------
Free energy:   -523.822945
Extrapolated:  -522.903437

Fermi level: -6.10796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15987    0.13932
  0   340     -6.14989    0.13407
  0   341     -6.13235    0.12459
  0   342     -6.08224    0.09690

  1   339     -6.22593    0.33995
  1   340     -6.18395    0.30281
  1   341     -6.11533    0.23041
  1   342     -6.07965    0.19098



Forces in eV/Ang:
  0 O    -0.00030   -0.01596    2.00856
  1 Ru    0.00021   -0.00053   -2.41064
  2 Ru    0.00004   -0.01122    1.47634
  3 O    -1.15341    0.00588   -0.56661
  4 O     1.15347    0.00590   -0.56654
  5 O    -0.00030   -0.01068   -0.18074
  6 O     0.00008   -0.02007    0.36723
  7 Ru    0.00011   -0.02003   -0.11079
  8 Ru    0.00067   -0.05958    0.29785
  9 O    -0.77946    0.00597    0.04962
 10 O     0.77946    0.00582    0.05013
 11 O    -0.00084   -0.00404   -0.10500
 12 O    -0.00058   -0.06481   -0.01511
 13 Ru    0.00760   -0.01353   -0.38019
 14 Ru    0.00110    0.00365    0.04312
 15 O     0.04340    0.00954   -0.00047
 16 O    -0.04088    0.01032   -0.00135
 17 O     0.00928   -0.09034   -1.48146
 18 O     0.00123   -0.01846    0.02548
 19 Ru   -0.01607    0.12451    0.28494
 20 Ru   -0.05362    0.64095    4.35707
 21 O     0.67619   -0.87120   -0.66785
 22 O    -0.62367   -0.72833   -0.58752
 23 O     0.00887    0.04337   -0.18955
 24 O    -0.00018   -0.00543    1.98313
 25 Ru    0.00025    0.02346   -2.40448
 26 Ru    0.00001    0.00381    1.49909
 27 O    -1.20836   -0.00219   -0.59528
 28 O     1.20854   -0.00222   -0.59514
 29 O    -0.00022   -0.00757   -0.25943
 30 O    -0.00000    0.00641    0.35900
 31 Ru    0.00021    0.01489   -0.13905
 32 Ru    0.00083   -0.01671    0.32869
 33 O    -0.84793   -0.00625    0.01480
 34 O     0.84771   -0.00640    0.01510
 35 O    -0.00064   -0.02779   -0.15113
 36 O    -0.00174    0.10148    0.02813
 37 Ru    0.00697   -0.09004   -0.91243
 38 Ru    0.00061   -0.02077    0.04337
 39 O     0.10798    0.02285   -0.02132
 40 O    -0.10563    0.02196   -0.02488
 41 O     0.00564    0.27718   -2.01981
 42 O     0.00207   -0.04993    0.01766
 43 Ru   -0.03732   -0.02366    0.16246
 44 Ru   -0.02652   -0.68840    6.70142
 45 O     1.67363   -0.69543   -1.69013
 46 O    -1.56500   -0.78499   -1.58571
 47 O     0.00025   -0.08415   -0.16349
 48 O    -0.00013    0.02179    2.01870
 49 Ru    0.00002   -0.01985   -2.42865
 50 Ru   -0.00007    0.00708    1.49434
 51 O    -1.20836   -0.00346   -0.59181
 52 O     1.20839   -0.00350   -0.59172
 53 O    -0.00028    0.01007   -0.17457
 54 O    -0.00003    0.01251    0.36015
 55 Ru    0.00030    0.00655   -0.15959
 56 Ru    0.00086    0.08490    0.37392
 57 O    -0.86267   -0.00344    0.02992
 58 O     0.86233   -0.00325    0.02982
 59 O    -0.00070    0.02792   -0.12215
 60 O    -0.00333   -0.04138   -0.13946
 61 Ru    0.00282    0.01954   -0.48274
 62 Ru    0.00144    0.01445   -0.00342
 63 O     0.05424   -0.02855    0.00312
 64 O    -0.05137   -0.02851    0.00268
 65 O    -0.00162   -0.00222   -0.01039
 66 O     0.00162    0.07043    0.02475
 67 Ru   -0.00391   -0.05963    0.20512
 68 Ru    0.02123   -0.27112   -0.22210
 69 O     1.23102    1.63359   -0.89458
 70 O    -1.20693    1.58504   -0.87169
 71 O     0.00037    0.01702   -0.13106
 72 N    -0.16929   -0.03191    0.02172
 73 N     0.02318    0.05936    0.01177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252317    1.573500   22.635662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223067    4.758017   22.486868    ( 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  17:01:17  -4.41   +inf  -523.078604    3      1      
iter:   2  17:04:33  -2.65  -2.49  -531.725995    3      1      
iter:   3  17:07:49  -2.94  -1.62  -522.915244    4      1      
iter:   4  17:11:05  -3.66  -3.02  -522.911399    3      1      
iter:   5  17:14:16  -4.26  -3.30  -522.904355    3      1      
iter:   6  17:17:32  -4.87  -3.94  -522.904494    2      1      
iter:   7  17:20:49  -5.14  -3.99  -522.904289    2      1      
iter:   8  17:24:05  -5.71  -4.32  -522.903353    2      1      
iter:   9  17:27:21  -6.03  -4.14  -522.903918    2      1      
iter:  10  17:30:36  -6.42  -4.43  -522.903975    2      1      
iter:  11  17:33:52  -6.81  -4.51  -522.903708    2      1      
iter:  12  17:37:08  -7.06  -4.49  -522.903811    2      1      
iter:  13  17:40:25  -7.30  -4.69  -522.903730    2      1      
iter:  14  17:43:41  -7.26  -4.65  -522.902994    2      1      
iter:  15  17:46:58  -7.19  -4.11  -522.903611    2      1      
iter:  16  17:50:13  -7.67  -4.88  -522.903587    2      1      

Converged after 16 iterations.

Dipole moment: (-54.116704, -37.513376, -0.303900) |e|*Ang

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

Kinetic:       +334.879339
Potential:     -497.187585
External:        +0.000000
XC:            -375.799798
Entropy (-ST):   -1.838615
Local:          +16.123765
--------------------------
Free energy:   -523.822895
Extrapolated:  -522.903587

Fermi level: -6.10792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15964    0.13922
  0   340     -6.14938    0.13382
  0   341     -6.13239    0.12464
  0   342     -6.08239    0.09700

  1   339     -6.22572    0.33981
  1   340     -6.18392    0.30283
  1   341     -6.11554    0.23069
  1   342     -6.07996    0.19136



Forces in eV/Ang:
  0 O    -0.00027   -0.01558    2.01226
  1 Ru    0.00020   -0.00003   -2.40766
  2 Ru    0.00003   -0.01086    1.47670
  3 O    -1.15381    0.00606   -0.56596
  4 O     1.15386    0.00608   -0.56589
  5 O    -0.00030   -0.01042   -0.18137
  6 O     0.00008   -0.01999    0.36788
  7 Ru    0.00010   -0.01971   -0.10906
  8 Ru    0.00069   -0.05949    0.29989
  9 O    -0.77940    0.00608    0.04993
 10 O     0.77939    0.00592    0.05038
 11 O    -0.00084   -0.00400   -0.10474
 12 O    -0.00061   -0.06480   -0.01385
 13 Ru    0.00717   -0.01351   -0.37808
 14 Ru    0.00133    0.00392    0.04482
 15 O     0.04302    0.00973   -0.00030
 16 O    -0.04048    0.01037   -0.00123
 17 O     0.01026   -0.08640   -1.48285
 18 O     0.00150   -0.01880    0.02556
 19 Ru   -0.01747    0.12488    0.28998
 20 Ru   -0.03396    0.63060    4.34784
 21 O     0.67138   -0.86557   -0.66187
 22 O    -0.62271   -0.73074   -0.58796
 23 O     0.00344    0.04361   -0.18550
 24 O    -0.00018   -0.00586    1.98686
 25 Ru    0.00026    0.02332   -2.40202
 26 Ru    0.00001    0.00341    1.49945
 27 O    -1.20870   -0.00227   -0.59465
 28 O     1.20889   -0.00229   -0.59451
 29 O    -0.00025   -0.00784   -0.26003
 30 O    -0.00001    0.00631    0.35969
 31 Ru    0.00021    0.01484   -0.13729
 32 Ru    0.00084   -0.01683    0.33084
 33 O    -0.84781   -0.00626    0.01489
 34 O     0.84758   -0.00640    0.01519
 35 O    -0.00065   -0.02781   -0.15090
 36 O    -0.00162    0.10130    0.02933
 37 Ru    0.00665   -0.09043   -0.91062
 38 Ru    0.00063   -0.02112    0.04504
 39 O     0.10770    0.02275   -0.02122
 40 O    -0.10535    0.02201   -0.02489
 41 O     0.00642    0.27101   -2.02034
 42 O     0.00223   -0.04952    0.01779
 43 Ru   -0.03929   -0.02342    0.16789
 44 Ru   -0.03118   -0.67556    6.70564
 45 O     1.68057   -0.70158   -1.69288
 46 O    -1.57296   -0.77863   -1.59158
 47 O     0.00043   -0.08419   -0.15859
 48 O    -0.00013    0.02183    2.02268
 49 Ru    0.00003   -0.02022   -2.42554
 50 Ru   -0.00007    0.00714    1.49456
 51 O    -1.20876   -0.00358   -0.59119
 52 O     1.20879   -0.00362   -0.59110
 53 O    -0.00031    0.01008   -0.17528
 54 O    -0.00003    0.01253    0.36116
 55 Ru    0.00028    0.00627   -0.15774
 56 Ru    0.00087    0.08495    0.37614
 57 O    -0.86260   -0.00355    0.03013
 58 O     0.86228   -0.00336    0.03007
 59 O    -0.00070    0.02789   -0.12184
 60 O    -0.00323   -0.04149   -0.13874
 61 Ru    0.00304    0.02035   -0.48028
 62 Ru    0.00148    0.01451   -0.00167
 63 O     0.05389   -0.02855    0.00326
 64 O    -0.05108   -0.02856    0.00284
 65 O    -0.00180   -0.00225   -0.00922
 66 O     0.00183    0.07014    0.02470
 67 Ru   -0.00409   -0.05989    0.21085
 68 Ru    0.02079   -0.27089   -0.22411
 69 O     1.22749    1.63256   -0.89255
 70 O    -1.20169    1.57990   -0.86757
 71 O     0.00049    0.01665   -0.12700
 72 N    -0.11791   -0.04108    0.03660
 73 N     0.01260    0.04613   -0.00177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247425    1.577069   22.636183    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224776    4.754684   22.487104    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:14:36  -4.27   +inf  -522.905896    3      1      
iter:   2  18:17:52  -3.74  -3.06  -523.589686    3      1      
iter:   3  18:21:08  -3.82  -2.19  -522.907940    2      1      
iter:   4  18:24:24  -4.57  -3.36  -522.904818    3      1      
iter:   5  18:27:41  -5.31  -3.95  -522.904659    2      1      
iter:   6  18:30:57  -5.71  -4.29  -522.904109    2      1      
iter:   7  18:34:13  -6.03  -4.46  -522.903993    2      1      
iter:   8  18:37:29  -6.41  -4.56  -522.904646    2      1      
iter:   9  18:40:45  -6.40  -4.10  -522.903412    2      1      
iter:  10  18:44:01  -6.71  -4.23  -522.903873    1      1      
iter:  11  18:47:13  -6.90  -4.66  -522.903626    2      1      
iter:  12  18:50:29  -7.14  -4.62  -522.903789    2      1      
iter:  13  18:53:45  -7.30  -4.54  -522.903778    2      1      
iter:  14  18:57:01  -7.59  -4.99  -522.903894    2      1      

Converged after 14 iterations.

Dipole moment: (-54.116592, -37.511682, -0.303960) |e|*Ang

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

Kinetic:       +334.816583
Potential:     -497.136786
External:        +0.000000
XC:            -375.789155
Entropy (-ST):   -1.838636
Local:          +16.124782
--------------------------
Free energy:   -523.823212
Extrapolated:  -522.903894

Fermi level: -6.10800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15967    0.13920
  0   340     -6.14949    0.13384
  0   341     -6.13240    0.12460
  0   342     -6.08244    0.09699

  1   339     -6.22605    0.34002
  1   340     -6.18399    0.30282
  1   341     -6.11560    0.23067
  1   342     -6.07996    0.19127



Forces in eV/Ang:
  0 O    -0.00024   -0.01575    2.01097
  1 Ru    0.00018   -0.00009   -2.40727
  2 Ru    0.00002   -0.01098    1.47613
  3 O    -1.15299    0.00596   -0.56601
  4 O     1.15304    0.00598   -0.56594
  5 O    -0.00028   -0.01052   -0.18090
  6 O     0.00008   -0.02009    0.36757
  7 Ru    0.00009   -0.01978   -0.10971
  8 Ru    0.00067   -0.05963    0.29936
  9 O    -0.77937    0.00605    0.05013
 10 O     0.77933    0.00588    0.05050
 11 O    -0.00080   -0.00412   -0.10486
 12 O    -0.00058   -0.06488   -0.01458
 13 Ru    0.00634   -0.01495   -0.38028
 14 Ru    0.00136    0.00410    0.04360
 15 O     0.04336    0.00977   -0.00061
 16 O    -0.04085    0.01025   -0.00145
 17 O     0.00996   -0.07963   -1.48169
 18 O     0.00136   -0.01961    0.02464
 19 Ru   -0.01674    0.12592    0.28944
 20 Ru   -0.01966    0.61273    4.36739
 21 O     0.66210   -0.84889   -0.65133
 22 O    -0.62011   -0.73242   -0.58837
 23 O    -0.00084    0.04355   -0.18749
 24 O    -0.00017   -0.00568    1.98556
 25 Ru    0.00025    0.02334   -2.40150
 26 Ru    0.00001    0.00353    1.49890
 27 O    -1.20790   -0.00222   -0.59466
 28 O     1.20807   -0.00223   -0.59453
 29 O    -0.00027   -0.00770   -0.25959
 30 O    -0.00001    0.00643    0.35935
 31 Ru    0.00020    0.01486   -0.13805
 32 Ru    0.00081   -0.01668    0.33021
 33 O    -0.84782   -0.00629    0.01518
 34 O     0.84760   -0.00639    0.01547
 35 O    -0.00063   -0.02772   -0.15106
 36 O    -0.00144    0.10119    0.02872
 37 Ru    0.00608   -0.09014   -0.91457
 38 Ru    0.00073   -0.02131    0.04385
 39 O     0.10794    0.02279   -0.02144
 40 O    -0.10559    0.02217   -0.02501
 41 O     0.00680    0.26198   -2.01880
 42 O     0.00207   -0.04896    0.01712
 43 Ru   -0.03841   -0.02312    0.16661
 44 Ru   -0.03822   -0.65091    6.71309
 45 O     1.69206   -0.71555   -1.69581
 46 O    -1.58827   -0.76753   -1.60218
 47 O     0.00072   -0.08436   -0.16112
 48 O    -0.00012    0.02182    2.02140
 49 Ru    0.00005   -0.02020   -2.42517
 50 Ru   -0.00007    0.00714    1.49410
 51 O    -1.20794   -0.00353   -0.59123
 52 O     1.20798   -0.00357   -0.59114
 53 O    -0.00031    0.01005   -0.17477
 54 O    -0.00003    0.01252    0.36067
 55 Ru    0.00025    0.00630   -0.15852
 56 Ru    0.00084    0.08495    0.37532
 57 O    -0.86254   -0.00351    0.03028
 58 O     0.86227   -0.00334    0.03029
 59 O    -0.00068    0.02791   -0.12226
 60 O    -0.00305   -0.04160   -0.14017
 61 Ru    0.00333    0.02215   -0.48241
 62 Ru    0.00154    0.01447   -0.00264
 63 O     0.05410   -0.02850    0.00314
 64 O    -0.05145   -0.02859    0.00261
 65 O    -0.00183   -0.00234   -0.00850
 66 O     0.00184    0.07020    0.02364
 67 Ru   -0.00436   -0.06085    0.20982
 68 Ru    0.01927   -0.27088   -0.22489
 69 O     1.22253    1.62807   -0.89038
 70 O    -1.19374    1.56854   -0.86256
 71 O     0.00028    0.01675   -0.12929
 72 N    -0.08307   -0.05571    0.03040
 73 N    -0.01917    0.04697   -0.01743

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.244303    1.579726   22.636822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225247    4.752369   22.487217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:31  -4.62   +inf  -522.903267    3      1      
iter:   2  19:21:47  -4.03  -3.21  -523.291089    3      1      
iter:   3  19:25:03  -4.12  -2.32  -522.905020    3      1      
iter:   4  19:28:20  -5.02  -3.71  -522.904510    3      1      
iter:   5  19:31:37  -5.57  -4.13  -522.904683    2      1      
iter:   6  19:34:54  -5.97  -4.37  -522.904190    2      1      
iter:   7  19:38:10  -6.30  -4.55  -522.904209    2      1      
iter:   8  19:41:26  -6.68  -4.72  -522.904369    2      1      
iter:   9  19:44:43  -6.68  -4.43  -522.903754    2      1      
iter:  10  19:48:01  -7.09  -4.42  -522.904162    2      1      
iter:  11  19:51:19  -7.20  -4.62  -522.903942    2      1      
iter:  12  19:54:36  -7.33  -4.57  -522.903957    2      1      
iter:  13  19:57:55  -7.55  -4.81  -522.904022    2      1      

Converged after 13 iterations.

Dipole moment: (-54.116407, -37.510679, -0.303941) |e|*Ang

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

Kinetic:       +334.757924
Potential:     -497.091038
External:        +0.000000
XC:            -375.777101
Entropy (-ST):   -1.838801
Local:          +16.125594
--------------------------
Free energy:   -523.823423
Extrapolated:  -522.904022

Fermi level: -6.10833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15987    0.13913
  0   340     -6.14988    0.13387
  0   341     -6.13274    0.12460
  0   342     -6.08282    0.09702

  1   339     -6.22643    0.34005
  1   340     -6.18431    0.30280
  1   341     -6.11577    0.23048
  1   342     -6.08022    0.19119



Forces in eV/Ang:
  0 O    -0.00023   -0.01603    2.01016
  1 Ru    0.00017   -0.00036   -2.40944
  2 Ru    0.00002   -0.01128    1.47517
  3 O    -1.15299    0.00584   -0.56665
  4 O     1.15303    0.00585   -0.56659
  5 O    -0.00027   -0.01074   -0.18121
  6 O     0.00007   -0.02014    0.36697
  7 Ru    0.00009   -0.02005   -0.11038
  8 Ru    0.00065   -0.05987    0.29874
  9 O    -0.77924    0.00598    0.04970
 10 O     0.77921    0.00580    0.05004
 11 O    -0.00077   -0.00423   -0.10481
 12 O    -0.00048   -0.06535   -0.01438
 13 Ru    0.00594   -0.01630   -0.38035
 14 Ru    0.00126    0.00397    0.04329
 15 O     0.04334    0.00961   -0.00074
 16 O    -0.04086    0.01008   -0.00152
 17 O     0.00831   -0.07466   -1.47950
 18 O     0.00109   -0.02067    0.02503
 19 Ru   -0.01570    0.12574    0.28869
 20 Ru   -0.01784    0.60301    4.38928
 21 O     0.65640   -0.84004   -0.64463
 22 O    -0.61669   -0.73250   -0.58705
 23 O    -0.00087    0.04281   -0.18838
 24 O    -0.00017   -0.00536    1.98474
 25 Ru    0.00024    0.02341   -2.40326
 26 Ru    0.00002    0.00390    1.49797
 27 O    -1.20792   -0.00221   -0.59533
 28 O     1.20809   -0.00221   -0.59521
 29 O    -0.00026   -0.00743   -0.25992
 30 O    -0.00000    0.00651    0.35872
 31 Ru    0.00020    0.01490   -0.13863
 32 Ru    0.00079   -0.01637    0.32949
 33 O    -0.84768   -0.00629    0.01473
 34 O     0.84747   -0.00637    0.01502
 35 O    -0.00061   -0.02761   -0.15103
 36 O    -0.00143    0.10148    0.02879
 37 Ru    0.00574   -0.08945   -0.91649
 38 Ru    0.00088   -0.02111    0.04366
 39 O     0.10790    0.02281   -0.02162
 40 O    -0.10555    0.02216   -0.02509
 41 O     0.00751    0.25565   -2.01803
 42 O     0.00194   -0.04790    0.01758
 43 Ru   -0.03699   -0.02284    0.16331
 44 Ru   -0.03830   -0.63650    6.71393
 45 O     1.69830   -0.72168   -1.69819
 46 O    -1.59753   -0.76427   -1.60989
 47 O    -0.00012   -0.08369   -0.16193
 48 O    -0.00012    0.02179    2.02052
 49 Ru    0.00006   -0.02001   -2.42738
 50 Ru   -0.00007    0.00708    1.49324
 51 O    -1.20792   -0.00341   -0.59185
 52 O     1.20796   -0.00346   -0.59177
 53 O    -0.00030    0.01000   -0.17502
 54 O    -0.00003    0.01249    0.35988
 55 Ru    0.00023    0.00653   -0.15920
 56 Ru    0.00081    0.08490    0.37447
 57 O    -0.86241   -0.00345    0.02981
 58 O     0.86217   -0.00328    0.02986
 59 O    -0.00066    0.02791   -0.12229
 60 O    -0.00295   -0.04178   -0.14014
 61 Ru    0.00328    0.02323   -0.48222
 62 Ru    0.00158    0.01437   -0.00242
 63 O     0.05404   -0.02834    0.00308
 64 O    -0.05150   -0.02843    0.00248
 65 O    -0.00175   -0.00246   -0.00725
 66 O     0.00176    0.07019    0.02399
 67 Ru   -0.00456   -0.06070    0.20875
 68 Ru    0.01828   -0.27112   -0.22578
 69 O     1.21818    1.62489   -0.88785
 70 O    -1.18945    1.56426   -0.85987
 71 O     0.00008    0.01680   -0.12963
 72 N    -0.09802   -0.04646    0.01201
 73 N    -0.02456    0.04150   -0.01937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.236076    1.588001   22.638215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226252    4.744890   22.487415    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:15:51  -3.73   +inf  -522.914949    3      1      
iter:   2  20:19:10  -3.90  -3.14  -523.230136    3      1      
iter:   3  20:22:26  -4.08  -2.29  -522.912438    3      1      
iter:   4  20:25:41  -4.58  -3.36  -522.905140    3      1      
iter:   5  20:28:55  -5.15  -3.93  -522.904919    3      1      
iter:   6  20:32:11  -5.49  -3.93  -522.903984    2      1      
iter:   7  20:35:28  -5.67  -4.22  -522.904339    2      1      
iter:   8  20:38:44  -5.90  -4.29  -522.903491    2      1      
iter:   9  20:42:00  -6.11  -4.03  -522.904020    2      1      
iter:  10  20:45:16  -6.23  -4.30  -522.903606    2      1      
iter:  11  20:48:33  -6.60  -4.27  -522.904019    2      1      
iter:  12  20:51:50  -6.93  -4.52  -522.903877    2      1      
iter:  13  20:55:07  -6.92  -4.50  -522.904651    1      1      
iter:  14  20:58:24  -7.18  -4.21  -522.904051    2      1      
iter:  15  21:01:40  -7.54  -4.85  -522.904155    2      1      

Converged after 15 iterations.

Dipole moment: (-54.115850, -37.507099, -0.304377) |e|*Ang

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

Kinetic:       +334.574415
Potential:     -496.934485
External:        +0.000000
XC:            -375.750758
Entropy (-ST):   -1.838607
Local:          +16.125977
--------------------------
Free energy:   -523.823459
Extrapolated:  -522.904155

Fermi level: -6.10865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15994    0.13900
  0   340     -6.14998    0.13375
  0   341     -6.13304    0.12459
  0   342     -6.08327    0.09708

  1   339     -6.22710    0.34033
  1   340     -6.18461    0.30278
  1   341     -6.11611    0.23051
  1   342     -6.08062    0.19128



Forces in eV/Ang:
  0 O    -0.00019   -0.01606    2.01069
  1 Ru    0.00014   -0.00012   -2.40701
  2 Ru    0.00001   -0.01138    1.47570
  3 O    -1.15279    0.00589   -0.56632
  4 O     1.15282    0.00591   -0.56627
  5 O    -0.00023   -0.01072   -0.17989
  6 O     0.00006   -0.02019    0.36860
  7 Ru    0.00007   -0.01993   -0.10815
  8 Ru    0.00060   -0.06010    0.30018
  9 O    -0.77921    0.00610    0.05046
 10 O     0.77917    0.00591    0.05069
 11 O    -0.00072   -0.00430   -0.10384
 12 O    -0.00035   -0.06538   -0.01301
 13 Ru    0.00465   -0.01885   -0.38048
 14 Ru    0.00125    0.00447    0.04335
 15 O     0.04317    0.00977   -0.00077
 16 O    -0.04093    0.01005   -0.00127
 17 O     0.00778   -0.05882   -1.47524
 18 O     0.00113   -0.02285    0.02458
 19 Ru   -0.01192    0.12699    0.29038
 20 Ru   -0.00583    0.56690    4.44129
 21 O     0.63806   -0.81254   -0.62887
 22 O    -0.60889   -0.73056   -0.58480
 23 O    -0.00253    0.04315   -0.18758
 24 O    -0.00015   -0.00534    1.98534
 25 Ru    0.00023    0.02332   -2.40084
 26 Ru    0.00002    0.00392    1.49851
 27 O    -1.20766   -0.00225   -0.59495
 28 O     1.20781   -0.00224   -0.59485
 29 O    -0.00026   -0.00740   -0.25868
 30 O    -0.00000    0.00653    0.36032
 31 Ru    0.00017    0.01488   -0.13635
 32 Ru    0.00072   -0.01617    0.33101
 33 O    -0.84759   -0.00634    0.01538
 34 O     0.84740   -0.00636    0.01565
 35 O    -0.00057   -0.02755   -0.15010
 36 O    -0.00113    0.10099    0.03023
 37 Ru    0.00480   -0.08895   -0.92003
 38 Ru    0.00093   -0.02169    0.04374
 39 O     0.10768    0.02279   -0.02186
 40 O    -0.10551    0.02232   -0.02489
 41 O     0.00821    0.23457   -2.01719
 42 O     0.00125   -0.04603    0.01735
 43 Ru   -0.03216   -0.02225    0.16401
 44 Ru   -0.04330   -0.58398    6.71839
 45 O     1.72184   -0.73917   -1.70735
 46 O    -1.63159   -0.75357   -1.63108
 47 O    -0.00031   -0.08393   -0.16123
 48 O    -0.00011    0.02181    2.02123
 49 Ru    0.00008   -0.02018   -2.42483
 50 Ru   -0.00006    0.00715    1.49376
 51 O    -1.20772   -0.00344   -0.59153
 52 O     1.20776   -0.00349   -0.59147
 53 O    -0.00029    0.00999   -0.17365
 54 O    -0.00002    0.01251    0.36151
 55 Ru    0.00019    0.00642   -0.15697
 56 Ru    0.00075    0.08501    0.37561
 57 O    -0.86238   -0.00355    0.03043
 58 O     0.86220   -0.00342    0.03059
 59 O    -0.00061    0.02793   -0.12184
 60 O    -0.00252   -0.04191   -0.14050
 61 Ru    0.00347    0.02681   -0.48170
 62 Ru    0.00156    0.01433   -0.00163
 63 O     0.05374   -0.02829    0.00305
 64 O    -0.05158   -0.02846    0.00240
 65 O    -0.00148   -0.00247   -0.00452
 66 O     0.00142    0.07008    0.02345
 67 Ru   -0.00510   -0.06194    0.21034
 68 Ru    0.01523   -0.27151   -0.23113
 69 O     1.20487    1.61114   -0.88091
 70 O    -1.17481    1.54714   -0.85190
 71 O     0.00012    0.01650   -0.12961
 72 N    -0.03092   -0.11233   -0.09015
 73 N    -0.05620    0.10571   -0.00945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238413    1.587084   22.637140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225347    4.746083   22.487564    ( 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  21:32:13  -4.96   +inf  -522.902772    2      1      
iter:   2  21:35:29  -4.83  -3.61  -522.968347    3      1      
iter:   3  21:38:45  -4.82  -2.74  -522.904234    2      1      
iter:   4  21:42:02  -5.51  -3.97  -522.903890    3      1      
iter:   5  21:45:18  -6.06  -4.09  -522.904136    2      1      
iter:   6  21:48:35  -6.32  -4.38  -522.903958    2      1      
iter:   7  21:51:51  -6.83  -4.56  -522.904038    2      1      
iter:   8  21:55:07  -7.00  -4.69  -522.904382    2      1      
iter:   9  21:58:23  -7.31  -4.61  -522.903946    2      1      
iter:  10  22:01:40  -7.29  -4.53  -522.904245    2      1      
iter:  11  22:04:57  -7.34  -4.76  -522.904285    2      1      
iter:  12  22:08:13  -7.78  -4.95  -522.904228    2      1      

Converged after 12 iterations.

Dipole moment: (-54.115711, -37.508495, -0.304197) |e|*Ang

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

Kinetic:       +334.649944
Potential:     -496.991605
External:        +0.000000
XC:            -375.766844
Entropy (-ST):   -1.838500
Local:          +16.123526
--------------------------
Free energy:   -523.823478
Extrapolated:  -522.904228

Fermi level: -6.10828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15959    0.13900
  0   340     -6.14953    0.13371
  0   341     -6.13263    0.12457
  0   342     -6.08290    0.09709

  1   339     -6.22659    0.34023
  1   340     -6.18420    0.30275
  1   341     -6.11583    0.23060
  1   342     -6.08031    0.19134



Forces in eV/Ang:
  0 O    -0.00022   -0.01607    2.01137
  1 Ru    0.00015   -0.00029   -2.40668
  2 Ru    0.00001   -0.01137    1.47476
  3 O    -1.15250    0.00582   -0.56651
  4 O     1.15254    0.00584   -0.56645
  5 O    -0.00024   -0.01073   -0.18071
  6 O     0.00006   -0.02016    0.36794
  7 Ru    0.00007   -0.02001   -0.10921
  8 Ru    0.00061   -0.06010    0.29991
  9 O    -0.77920    0.00608    0.05039
 10 O     0.77918    0.00590    0.05068
 11 O    -0.00073   -0.00433   -0.10447
 12 O    -0.00036   -0.06587   -0.01377
 13 Ru    0.00526   -0.01792   -0.37950
 14 Ru    0.00108    0.00425    0.04377
 15 O     0.04322    0.00974   -0.00069
 16 O    -0.04095    0.01017   -0.00122
 17 O     0.00746   -0.06135   -1.47851
 18 O     0.00095   -0.02278    0.02485
 19 Ru   -0.01158    0.12643    0.29032
 20 Ru   -0.02726    0.58493    4.39183
 21 O     0.64476   -0.82413   -0.63736
 22 O    -0.61048   -0.73068   -0.58503
 23 O     0.00221    0.04284   -0.18691
 24 O    -0.00016   -0.00522    1.98597
 25 Ru    0.00023    0.02341   -2.40046
 26 Ru    0.00002    0.00404    1.49753
 27 O    -1.20739   -0.00219   -0.59516
 28 O     1.20754   -0.00219   -0.59505
 29 O    -0.00024   -0.00736   -0.25952
 30 O     0.00000    0.00653    0.35959
 31 Ru    0.00017    0.01488   -0.13744
 32 Ru    0.00073   -0.01615    0.33077
 33 O    -0.84766   -0.00634    0.01538
 34 O     0.84747   -0.00638    0.01565
 35 O    -0.00057   -0.02755   -0.15065
 36 O    -0.00130    0.10134    0.02969
 37 Ru    0.00523   -0.08990   -0.91954
 38 Ru    0.00094   -0.02165    0.04373
 39 O     0.10781    0.02283   -0.02175
 40 O    -0.10560    0.02222   -0.02482
 41 O     0.00775    0.23870   -2.01710
 42 O     0.00131   -0.04624    0.01711
 43 Ru   -0.03198   -0.02286    0.16474
 44 Ru   -0.03656   -0.60560    6.72199
 45 O     1.71708   -0.72667   -1.70681
 46 O    -1.62362   -0.75750   -1.62534
 47 O    -0.00096   -0.08386   -0.16040
 48 O    -0.00011    0.02170    2.02178
 49 Ru    0.00007   -0.02011   -2.42473
 50 Ru   -0.00006    0.00703    1.49279
 51 O    -1.20742   -0.00343   -0.59171
 52 O     1.20746   -0.00347   -0.59164
 53 O    -0.00027    0.00993   -0.17447
 54 O    -0.00002    0.01249    0.36077
 55 Ru    0.00021    0.00651   -0.15806
 56 Ru    0.00076    0.08500    0.37540
 57 O    -0.86239   -0.00352    0.03036
 58 O     0.86217   -0.00338    0.03048
 59 O    -0.00062    0.02796   -0.12223
 60 O    -0.00267   -0.04170   -0.14071
 61 Ru    0.00323    0.02606   -0.48132
 62 Ru    0.00154    0.01455   -0.00164
 63 O     0.05383   -0.02833    0.00307
 64 O    -0.05153   -0.02844    0.00241
 65 O    -0.00143   -0.00216   -0.00437
 66 O     0.00136    0.07035    0.02350
 67 Ru   -0.00517   -0.06090    0.21087
 68 Ru    0.01622   -0.27150   -0.23253
 69 O     1.20761    1.61391   -0.88135
 70 O    -1.17940    1.55411   -0.85459
 71 O     0.00006    0.01672   -0.12882
 72 N    -0.09993   -0.06683   -0.01015
 73 N    -0.04416    0.06565   -0.01559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.236177    1.590327   22.635809    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223589    4.744811   22.487987    ( 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  22:26:24  -4.53   +inf  -522.921619    3      1      
iter:   2  22:29:40  -3.34  -2.85  -524.593483    3      1      
iter:   3  22:32:56  -3.59  -2.00  -522.908307    3      1      
iter:   4  22:36:13  -4.36  -3.35  -522.907288    3      1      
iter:   5  22:39:29  -5.02  -3.87  -522.905066    3      1      
iter:   6  22:42:48  -5.30  -4.04  -522.904134    2      1      
iter:   7  22:46:05  -5.85  -4.18  -522.904440    2      1      
iter:   8  22:49:23  -6.12  -4.42  -522.904214    2      1      
iter:   9  22:52:39  -6.50  -4.67  -522.904185    2      1      
iter:  10  22:55:55  -6.82  -4.75  -522.904060    2      1      
iter:  11  22:59:12  -6.93  -4.60  -522.904935    2      1      
iter:  12  23:02:28  -7.04  -4.16  -522.904307    2      1      
iter:  13  23:05:44  -7.22  -4.69  -522.904317    2      1      
iter:  14  23:09:00  -7.56  -4.49  -522.904236    2      1      

Converged after 14 iterations.

Dipole moment: (-54.115430, -37.508544, -0.303806) |e|*Ang

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

Kinetic:       +334.771409
Potential:     -497.091765
External:        +0.000000
XC:            -375.786934
Entropy (-ST):   -1.838347
Local:          +16.122229
--------------------------
Free energy:   -523.823409
Extrapolated:  -522.904236

Fermi level: -6.10796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15922    0.13898
  0   340     -6.14911    0.13366
  0   341     -6.13238    0.12461
  0   342     -6.08263    0.09711

  1   339     -6.22640    0.34033
  1   340     -6.18393    0.30279
  1   341     -6.11546    0.23055
  1   342     -6.08003    0.19139



Forces in eV/Ang:
  0 O    -0.00020   -0.01595    2.01087
  1 Ru    0.00015    0.00004   -2.40769
  2 Ru    0.00001   -0.01122    1.47463
  3 O    -1.15308    0.00591   -0.56646
  4 O     1.15312    0.00593   -0.56640
  5 O    -0.00023   -0.01065   -0.18126
  6 O     0.00006   -0.02015    0.36745
  7 Ru    0.00007   -0.01986   -0.10971
  8 Ru    0.00055   -0.06000    0.29925
  9 O    -0.77932    0.00610    0.05003
 10 O     0.77930    0.00593    0.05032
 11 O    -0.00070   -0.00432   -0.10486
 12 O    -0.00026   -0.06590   -0.01338
 13 Ru    0.00473   -0.01880   -0.37960
 14 Ru    0.00125    0.00451    0.04394
 15 O     0.04319    0.00976   -0.00054
 16 O    -0.04104    0.01015   -0.00106
 17 O     0.00596   -0.05433   -1.48359
 18 O     0.00103   -0.02315    0.02532
 19 Ru   -0.01126    0.12693    0.29136
 20 Ru   -0.01743    0.56324    4.34055
 21 O     0.63995   -0.81671   -0.63007
 22 O    -0.60833   -0.73069   -0.58398
 23 O     0.00077    0.04337   -0.18658
 24 O    -0.00014   -0.00541    1.98552
 25 Ru    0.00022    0.02332   -2.40173
 26 Ru    0.00002    0.00384    1.49737
 27 O    -1.20796   -0.00223   -0.59508
 28 O     1.20810   -0.00223   -0.59499
 29 O    -0.00023   -0.00747   -0.26015
 30 O     0.00000    0.00651    0.35920
 31 Ru    0.00016    0.01488   -0.13794
 32 Ru    0.00069   -0.01614    0.33029
 33 O    -0.84773   -0.00634    0.01498
 34 O     0.84757   -0.00638    0.01525
 35 O    -0.00054   -0.02752   -0.15090
 36 O    -0.00117    0.10137    0.02966
 37 Ru    0.00469   -0.08991   -0.92062
 38 Ru    0.00100   -0.02174    0.04383
 39 O     0.10764    0.02284   -0.02167
 40 O    -0.10554    0.02227   -0.02457
 41 O     0.00701    0.23408   -2.01490
 42 O     0.00117   -0.04583    0.01751
 43 Ru   -0.02999   -0.02248    0.16628
 44 Ru   -0.03109   -0.59313    6.73437
 45 O     1.72270   -0.72165   -1.70844
 46 O    -1.63724   -0.75235   -1.63658
 47 O    -0.00150   -0.08404   -0.16010
 48 O    -0.00010    0.02176    2.02144
 49 Ru    0.00007   -0.02034   -2.42563
 50 Ru   -0.00006    0.00709    1.49255
 51 O    -1.20801   -0.00349   -0.59165
 52 O     1.20804   -0.00353   -0.59159
 53 O    -0.00026    0.00999   -0.17500
 54 O    -0.00002    0.01250    0.36046
 55 Ru    0.00018    0.00635   -0.15846
 56 Ru    0.00072    0.08492    0.37483
 57 O    -0.86249   -0.00357    0.03006
 58 O     0.86230   -0.00343    0.03017
 59 O    -0.00058    0.02790   -0.12259
 60 O    -0.00240   -0.04156   -0.14097
 61 Ru    0.00284    0.02626   -0.48143
 62 Ru    0.00155    0.01439   -0.00146
 63 O     0.05370   -0.02836    0.00312
 64 O    -0.05163   -0.02846    0.00250
 65 O    -0.00126   -0.00219   -0.00358
 66 O     0.00122    0.07020    0.02371
 67 Ru   -0.00469   -0.06151    0.21320
 68 Ru    0.01464   -0.27174   -0.23285
 69 O     1.20347    1.60658   -0.87739
 70 O    -1.17840    1.55375   -0.85374
 71 O     0.00005    0.01629   -0.12885
 72 N    -0.08000   -0.08626    0.05292
 73 N    -0.03368    0.06534   -0.02136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.232003    1.600013   22.634568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218552    4.739706   22.489067    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:20:39  -3.79   +inf  -522.920859    3      1      
iter:   2  23:23:55  -3.27  -2.82  -524.825353    3      1      
iter:   3  23:27:12  -3.45  -1.97  -522.908887    3      1      
iter:   4  23:30:31  -4.32  -3.36  -522.905455    3      1      
iter:   5  23:33:49  -4.84  -3.62  -522.904712    3      1      
iter:   6  23:37:07  -5.23  -3.98  -522.903413    2      1      
iter:   7  23:40:26  -5.60  -4.11  -522.903645    2      1      
iter:   8  23:43:44  -5.74  -4.21  -522.903123    2      1      
iter:   9  23:47:04  -5.99  -4.43  -522.902820    2      1      
iter:  10  23:50:24  -6.20  -4.18  -522.903856    2      1      
iter:  11  23:53:43  -6.37  -4.01  -522.903459    2      1      
iter:  12  23:57:02  -6.86  -4.53  -522.903148    2      1      
iter:  13  00:00:20  -6.96  -4.59  -522.903397    2      1      
iter:  14  00:03:38  -7.13  -4.69  -522.903094    2      1      
iter:  15  00:06:54  -7.43  -4.79  -522.903132    2      1      

Converged after 15 iterations.

Dipole moment: (-54.114578, -37.506637, -0.302948) |e|*Ang

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

Kinetic:       +334.815660
Potential:     -497.127698
External:        +0.000000
XC:            -375.793801
Entropy (-ST):   -1.838634
Local:          +16.122024
--------------------------
Free energy:   -523.822449
Extrapolated:  -522.903132

Fermi level: -6.10739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15870    0.13901
  0   340     -6.14887    0.13383
  0   341     -6.13159    0.12449
  0   342     -6.08197    0.09706

  1   339     -6.22650    0.34086
  1   340     -6.18328    0.30271
  1   341     -6.11473    0.23037
  1   342     -6.07921    0.19111



Forces in eV/Ang:
  0 O    -0.00016   -0.01599    2.01002
  1 Ru    0.00014    0.00042   -2.40818
  2 Ru    0.00001   -0.01116    1.47585
  3 O    -1.15307    0.00603   -0.56654
  4 O     1.15310    0.00604   -0.56650
  5 O    -0.00020   -0.01069   -0.18072
  6 O     0.00005   -0.02020    0.36755
  7 Ru    0.00005   -0.01966   -0.11006
  8 Ru    0.00045   -0.06009    0.29888
  9 O    -0.77940    0.00613    0.05005
 10 O     0.77942    0.00600    0.05037
 11 O    -0.00063   -0.00450   -0.10446
 12 O    -0.00008   -0.06577   -0.01226
 13 Ru    0.00399   -0.02146   -0.38104
 14 Ru    0.00126    0.00509    0.04292
 15 O     0.04312    0.00973   -0.00093
 16 O    -0.04136    0.01010   -0.00127
 17 O     0.00594   -0.03625   -1.48818
 18 O     0.00044   -0.02545    0.02543
 19 Ru   -0.00942    0.12762    0.28545
 20 Ru   -0.01574    0.52088    4.29375
 21 O     0.62561   -0.79537   -0.61758
 22 O    -0.59888   -0.72181   -0.57788
 23 O     0.00055    0.04335   -0.18775
 24 O    -0.00012   -0.00548    1.98467
 25 Ru    0.00019    0.02322   -2.40220
 26 Ru    0.00001    0.00368    1.49862
 27 O    -1.20792   -0.00229   -0.59511
 28 O     1.20803   -0.00230   -0.59505
 29 O    -0.00019   -0.00757   -0.25970
 30 O    -0.00001    0.00650    0.35935
 31 Ru    0.00010    0.01475   -0.13836
 32 Ru    0.00060   -0.01591    0.32990
 33 O    -0.84774   -0.00637    0.01497
 34 O     0.84764   -0.00642    0.01523
 35 O    -0.00048   -0.02746   -0.15058
 36 O    -0.00095    0.10116    0.02983
 37 Ru    0.00378   -0.09098   -0.92520
 38 Ru    0.00112   -0.02211    0.04344
 39 O     0.10744    0.02280   -0.02233
 40 O    -0.10572    0.02223   -0.02465
 41 O     0.00566    0.21945   -2.00858
 42 O     0.00093   -0.04426    0.01798
 43 Ru   -0.02313   -0.02114    0.15929
 44 Ru   -0.01774   -0.55691    6.76238
 45 O     1.73908   -0.71094   -1.71628
 46 O    -1.67253   -0.74897   -1.65797
 47 O    -0.00190   -0.08457   -0.16154
 48 O    -0.00007    0.02185    2.02070
 49 Ru    0.00005   -0.02062   -2.42604
 50 Ru   -0.00005    0.00719    1.49376
 51 O    -1.20804   -0.00354   -0.59174
 52 O     1.20806   -0.00357   -0.59170
 53 O    -0.00023    0.01012   -0.17439
 54 O    -0.00002    0.01254    0.36068
 55 Ru    0.00014    0.00628   -0.15887
 56 Ru    0.00064    0.08495    0.37418
 57 O    -0.86255   -0.00362    0.03010
 58 O     0.86239   -0.00350    0.03019
 59 O    -0.00051    0.02802   -0.12264
 60 O    -0.00175   -0.04166   -0.14167
 61 Ru    0.00183    0.02860   -0.48225
 62 Ru    0.00148    0.01418   -0.00132
 63 O     0.05351   -0.02824    0.00299
 64 O    -0.05197   -0.02823    0.00255
 65 O    -0.00075   -0.00275   -0.00175
 66 O     0.00067    0.07086    0.02391
 67 Ru   -0.00300   -0.06283    0.20698
 68 Ru    0.01087   -0.27564   -0.23775
 69 O     1.18775    1.58526   -0.86994
 70 O    -1.17189    1.55092   -0.85432
 71 O     0.00012    0.01690   -0.13077
 72 N    -0.04260   -0.10068    0.10492
 73 N     0.00085    0.10110   -0.02967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.231648    1.601198   22.635500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219758    4.738119   22.488935    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:27:39  -5.05   +inf  -522.918129    3      1      
iter:   2  00:30:55  -3.92  -3.14  -523.329527    3      1      
iter:   3  00:34:11  -4.06  -2.23  -522.904126    3      1      
iter:   4  00:37:28  -4.78  -3.56  -522.904039    3      1      
iter:   5  00:40:47  -5.32  -4.31  -522.903961    2      1      
iter:   6  00:44:05  -5.89  -4.08  -522.903261    2      1      
iter:   7  00:47:23  -6.25  -4.66  -522.903252    2      1      
iter:   8  00:50:42  -6.67  -4.66  -522.903073    2      1      
iter:   9  00:54:01  -7.02  -5.00  -522.903150    2      1      
iter:  10  00:57:17  -7.19  -4.84  -522.902959    2      1      
iter:  11  01:00:33  -7.53  -4.95  -522.903129    2      1      

Converged after 11 iterations.

Dipole moment: (-54.114514, -37.506018, -0.303551) |e|*Ang

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

Kinetic:       +334.759788
Potential:     -497.089271
External:        +0.000000
XC:            -375.779358
Entropy (-ST):   -1.838303
Local:          +16.124864
--------------------------
Free energy:   -523.822281
Extrapolated:  -522.903129

Fermi level: -6.10786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15893    0.13888
  0   340     -6.14898    0.13364
  0   341     -6.13219    0.12456
  0   342     -6.08261    0.09716

  1   339     -6.22681    0.34073
  1   340     -6.18377    0.30274
  1   341     -6.11531    0.23049
  1   342     -6.07989    0.19135



Forces in eV/Ang:
  0 O    -0.00017   -0.01588    2.01105
  1 Ru    0.00013    0.00045   -2.40705
  2 Ru    0.00001   -0.01104    1.47440
  3 O    -1.15274    0.00599   -0.56664
  4 O     1.15277    0.00600   -0.56660
  5 O    -0.00019   -0.01054   -0.18070
  6 O     0.00005   -0.02017    0.36790
  7 Ru    0.00006   -0.01960   -0.10868
  8 Ru    0.00046   -0.05998    0.30021
  9 O    -0.77914    0.00613    0.05055
 10 O     0.77914    0.00600    0.05085
 11 O    -0.00063   -0.00441   -0.10374
 12 O    -0.00013   -0.06614   -0.01164
 13 Ru    0.00403   -0.02173   -0.37907
 14 Ru    0.00121    0.00535    0.04368
 15 O     0.04317    0.00982   -0.00058
 16 O    -0.04130    0.01018   -0.00095
 17 O     0.00515   -0.03397   -1.48403
 18 O     0.00039   -0.02535    0.02545
 19 Ru   -0.00909    0.12752    0.29037
 20 Ru   -0.01896    0.52678    4.33229
 21 O     0.62339   -0.79416   -0.61420
 22 O    -0.59625   -0.72061   -0.57439
 23 O     0.00157    0.04386   -0.18622
 24 O    -0.00013   -0.00546    1.98573
 25 Ru    0.00020    0.02333   -2.40126
 26 Ru    0.00001    0.00368    1.49726
 27 O    -1.20755   -0.00221   -0.59519
 28 O     1.20766   -0.00221   -0.59511
 29 O    -0.00020   -0.00753   -0.25970
 30 O    -0.00000    0.00655    0.35963
 31 Ru    0.00011    0.01492   -0.13686
 32 Ru    0.00061   -0.01596    0.33118
 33 O    -0.84752   -0.00629    0.01545
 34 O     0.84741   -0.00634    0.01572
 35 O    -0.00048   -0.02745   -0.14998
 36 O    -0.00101    0.10149    0.03065
 37 Ru    0.00400   -0.09046   -0.92508
 38 Ru    0.00100   -0.02226    0.04434
 39 O     0.10754    0.02291   -0.02199
 40 O    -0.10573    0.02237   -0.02432
 41 O     0.00616    0.21467   -2.00929
 42 O     0.00068   -0.04408    0.01832
 43 Ru   -0.02308   -0.02137    0.16528
 44 Ru   -0.02923   -0.54948    6.75564
 45 O     1.74525   -0.71846   -1.71900
 46 O    -1.67409   -0.74971   -1.65711
 47 O    -0.00064   -0.08438   -0.15994
 48 O    -0.00008    0.02173    2.02181
 49 Ru    0.00006   -0.02078   -2.42499
 50 Ru   -0.00005    0.00706    1.49232
 51 O    -1.20767   -0.00359   -0.59183
 52 O     1.20769   -0.00361   -0.59179
 53 O    -0.00022    0.00993   -0.17432
 54 O    -0.00001    0.01247    0.36098
 55 Ru    0.00015    0.00605   -0.15747
 56 Ru    0.00065    0.08487    0.37531
 57 O    -0.86229   -0.00369    0.03051
 58 O     0.86214   -0.00357    0.03063
 59 O    -0.00052    0.02790   -0.12198
 60 O    -0.00193   -0.04190   -0.14103
 61 Ru    0.00217    0.02896   -0.47979
 62 Ru    0.00151    0.01403   -0.00032
 63 O     0.05355   -0.02834    0.00330
 64 O    -0.05194   -0.02840    0.00285
 65 O    -0.00079   -0.00285    0.00019
 66 O     0.00064    0.07038    0.02402
 67 Ru   -0.00298   -0.06292    0.21218
 68 Ru    0.01146   -0.27583   -0.23791
 69 O     1.18730    1.58755   -0.86955
 70 O    -1.16838    1.54664   -0.85012
 71 O    -0.00005    0.01640   -0.12926
 72 N    -0.05797   -0.06691    0.05790
 73 N    -0.01786    0.09294   -0.01477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.227769    1.609259   22.636436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218905    4.732948   22.489371    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:28:02  -3.96   +inf  -522.927739    3      1      
iter:   2  01:31:18  -3.16  -2.76  -525.352353    3      1      
iter:   3  01:34:35  -3.35  -1.92  -522.908515    3      1      
iter:   4  01:37:51  -4.26  -3.50  -522.905674    3      1      
iter:   5  01:41:11  -4.69  -3.62  -522.904189    3      1      
iter:   6  01:44:30  -5.17  -3.83  -522.903145    3      1      
iter:   7  01:47:49  -5.56  -4.12  -522.902742    2      1      
iter:   8  01:51:07  -5.85  -4.24  -522.902258    2      1      
iter:   9  01:54:26  -5.92  -4.34  -522.901283    2      1      
iter:  10  01:57:46  -6.54  -4.02  -522.902300    2      1      
iter:  11  02:01:05  -6.46  -4.26  -522.902291    2      1      
iter:  12  02:04:26  -6.39  -4.12  -522.901519    3      1      
iter:  13  02:07:39  -6.79  -4.34  -522.901706    2      1      
iter:  14  02:10:58  -7.05  -4.48  -522.901863    2      1      
iter:  15  02:14:17  -7.36  -4.76  -522.901833    2      1      
iter:  16  02:17:36  -7.43  -4.61  -522.902287    2      1      

Converged after 16 iterations.

Dipole moment: (-54.114249, -37.503262, -0.304437) |e|*Ang

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

Kinetic:       +334.558320
Potential:     -496.914062
External:        +0.000000
XC:            -375.751838
Entropy (-ST):   -1.838060
Local:          +16.124324
--------------------------
Free energy:   -523.821317
Extrapolated:  -522.902287

Fermi level: -6.10795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15865    0.13869
  0   340     -6.14868    0.13343
  0   341     -6.13225    0.12455
  0   342     -6.08293    0.09728

  1   339     -6.22697    0.34080
  1   340     -6.18382    0.30271
  1   341     -6.11548    0.23059
  1   342     -6.08020    0.19159



Forces in eV/Ang:
  0 O    -0.00015   -0.01665    2.01129
  1 Ru    0.00012   -0.00002   -2.40421
  2 Ru    0.00000   -0.01198    1.47613
  3 O    -1.15266    0.00577   -0.56561
  4 O     1.15268    0.00578   -0.56558
  5 O    -0.00017   -0.01115   -0.18035
  6 O     0.00005   -0.02041    0.36899
  7 Ru    0.00004   -0.02009   -0.10865
  8 Ru    0.00042   -0.06075    0.30029
  9 O    -0.77941    0.00606    0.05105
 10 O     0.77942    0.00593    0.05133
 11 O    -0.00059   -0.00470   -0.10406
 12 O    -0.00004   -0.06608   -0.01104
 13 Ru    0.00334   -0.02549   -0.38008
 14 Ru    0.00126    0.00505    0.04405
 15 O     0.04303    0.00958   -0.00011
 16 O    -0.04136    0.00986   -0.00034
 17 O     0.00504   -0.01890   -1.48206
 18 O     0.00032   -0.02791    0.02453
 19 Ru   -0.00759    0.12793    0.29460
 20 Ru   -0.01084    0.48778    4.37857
 21 O     0.60770   -0.77448   -0.60216
 22 O    -0.58572   -0.71373   -0.56939
 23 O     0.00005    0.04337   -0.18617
 24 O    -0.00011   -0.00488    1.98605
 25 Ru    0.00018    0.02305   -2.39739
 26 Ru    0.00001    0.00437    1.49891
 27 O    -1.20752   -0.00230   -0.59421
 28 O     1.20762   -0.00230   -0.59414
 29 O    -0.00019   -0.00704   -0.25945
 30 O    -0.00000    0.00672    0.36079
 31 Ru    0.00009    0.01473   -0.13673
 32 Ru    0.00056   -0.01529    0.33153
 33 O    -0.84772   -0.00638    0.01603
 34 O     0.84763   -0.00640    0.01628
 35 O    -0.00045   -0.02723   -0.15020
 36 O    -0.00081    0.10111    0.03116
 37 Ru    0.00337   -0.09085   -0.92848
 38 Ru    0.00113   -0.02215    0.04440
 39 O     0.10722    0.02288   -0.02177
 40 O    -0.10556    0.02240   -0.02385
 41 O     0.00540    0.19991   -2.00723
 42 O     0.00055   -0.04188    0.01749
 43 Ru   -0.02032   -0.02080    0.16678
 44 Ru   -0.02440   -0.51278    6.76921
 45 O     1.76463   -0.71943   -1.72619
 46 O    -1.70249   -0.74221   -1.67381
 47 O    -0.00109   -0.08392   -0.16005
 48 O    -0.00007    0.02192    2.02201
 49 Ru    0.00006   -0.02004   -2.42190
 50 Ru   -0.00005    0.00730    1.49432
 51 O    -1.20760   -0.00327   -0.59082
 52 O     1.20762   -0.00330   -0.59078
 53 O    -0.00022    0.01008   -0.17418
 54 O    -0.00001    0.01255    0.36176
 55 Ru    0.00011    0.00671   -0.15743
 56 Ru    0.00061    0.08508    0.37526
 57 O    -0.86254   -0.00356    0.03106
 58 O     0.86243   -0.00345    0.03121
 59 O    -0.00048    0.02797   -0.12261
 60 O    -0.00159   -0.04175   -0.14176
 61 Ru    0.00192    0.03295   -0.48050
 62 Ru    0.00150    0.01415    0.00070
 63 O     0.05332   -0.02799    0.00383
 64 O    -0.05195   -0.02805    0.00337
 65 O    -0.00061   -0.00287    0.00280
 66 O     0.00046    0.07063    0.02290
 67 Ru   -0.00289   -0.06333    0.21669
 68 Ru    0.00943   -0.27634   -0.24406
 69 O     1.17555    1.57445   -0.86247
 70 O    -1.15852    1.53747   -0.84551
 71 O    -0.00000    0.01627   -0.13008
 72 N    -0.02619   -0.12987    0.01311
 73 N    -0.01899    0.12516   -0.01850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.217747    1.625644   22.637679    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216856    4.723499   22.490189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:49  -3.29   +inf  -523.235564    3      1      
iter:   2  02:32:05  -2.19  -2.28  -542.536089    4      1      
iter:   3  02:35:22  -2.49  -1.48  -523.070204    4      1      
iter:   4  02:38:38  -3.20  -2.54  -522.949643    3      1      
iter:   5  02:41:54  -3.73  -2.88  -522.923139    3      1      
iter:   6  02:45:10  -4.07  -2.99  -522.906648    3      1      
iter:   7  02:48:26  -4.47  -3.50  -522.901366    2      1      
iter:   8  02:51:42  -4.87  -3.82  -522.900398    2      1      
iter:   9  02:54:58  -5.14  -3.87  -522.898465    2      1      
iter:  10  02:58:14  -5.47  -3.89  -522.899018    2      1      
iter:  11  03:01:30  -5.68  -4.13  -522.898502    2      1      
iter:  12  03:04:47  -6.00  -4.20  -522.899304    2      1      
iter:  13  03:08:03  -6.42  -4.28  -522.898981    2      1      
iter:  14  03:11:13  -6.59  -4.39  -522.898972    2      1      
iter:  15  03:14:20  -6.80  -4.50  -522.899080    2      1      
iter:  16  03:17:27  -7.15  -4.70  -522.899046    2      1      
iter:  17  03:20:35  -7.32  -4.74  -522.898743    2      1      
iter:  18  03:23:43  -7.57  -4.49  -522.899119    2      1      

Converged after 18 iterations.

Dipole moment: (-54.113170, -37.497970, -0.304256) |e|*Ang

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

Kinetic:       +334.292372
Potential:     -496.688748
External:        +0.000000
XC:            -375.709367
Entropy (-ST):   -1.838064
Local:          +16.125657
--------------------------
Free energy:   -523.818151
Extrapolated:  -522.899119

Fermi level: -6.10837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15890    0.13860
  0   340     -6.14922    0.13350
  0   341     -6.13267    0.12455
  0   342     -6.08336    0.09729

  1   339     -6.22821    0.34144
  1   340     -6.18427    0.30273
  1   341     -6.11560    0.23025
  1   342     -6.08045    0.19140



Forces in eV/Ang:
  0 O    -0.00010   -0.01600    2.00963
  1 Ru    0.00009    0.00129   -2.40835
  2 Ru   -0.00001   -0.01098    1.47548
  3 O    -1.15361    0.00607   -0.56624
  4 O     1.15362    0.00608   -0.56622
  5 O    -0.00012   -0.01061   -0.18166
  6 O     0.00003   -0.02032    0.36763
  7 Ru    0.00002   -0.01928   -0.11062
  8 Ru    0.00031   -0.06037    0.29845
  9 O    -0.77962    0.00623    0.05085
 10 O     0.77964    0.00610    0.05105
 11 O    -0.00049   -0.00487   -0.10448
 12 O     0.00020   -0.06661   -0.00929
 13 Ru    0.00181   -0.03004   -0.38156
 14 Ru    0.00127    0.00634    0.04330
 15 O     0.04276    0.00978   -0.00027
 16 O    -0.04149    0.00991   -0.00022
 17 O     0.00277    0.01215   -1.47341
 18 O    -0.00005   -0.03126    0.02562
 19 Ru   -0.00303    0.13025    0.29145
 20 Ru    0.00108    0.42507    4.43275
 21 O     0.57995   -0.73399   -0.57833
 22 O    -0.56813   -0.70134   -0.56125
 23 O    -0.00018    0.04426   -0.18635
 24 O    -0.00008   -0.00548    1.98443
 25 Ru    0.00015    0.02310   -2.40279
 26 Ru    0.00001    0.00349    1.49833
 27 O    -1.20841   -0.00230   -0.59474
 28 O     1.20847   -0.00229   -0.59470
 29 O    -0.00016   -0.00743   -0.26100
 30 O     0.00000    0.00667    0.35936
 31 Ru    0.00005    0.01474   -0.13905
 32 Ru    0.00043   -0.01550    0.32973
 33 O    -0.84780   -0.00642    0.01566
 34 O     0.84776   -0.00639    0.01590
 35 O    -0.00037   -0.02708   -0.15060
 36 O    -0.00047    0.10095    0.03193
 37 Ru    0.00199   -0.08987   -0.93699
 38 Ru    0.00130   -0.02334    0.04368
 39 O     0.10671    0.02289   -0.02222
 40 O    -0.10542    0.02250   -0.02354
 41 O     0.00472    0.17153   -2.00230
 42 O    -0.00025   -0.03929    0.01847
 43 Ru   -0.01174   -0.01998    0.16383
 44 Ru   -0.02091   -0.45264    6.78810
 45 O     1.79645   -0.72407   -1.74067
 46 O    -1.75535   -0.72540   -1.70875
 47 O    -0.00113   -0.08446   -0.16010
 48 O    -0.00005    0.02185    2.02095
 49 Ru    0.00007   -0.02144   -2.42611
 50 Ru   -0.00003    0.00720    1.49323
 51 O    -1.20854   -0.00359   -0.59144
 52 O     1.20856   -0.00361   -0.59142
 53 O    -0.00018    0.01001   -0.17532
 54 O     0.00000    0.01249    0.36077
 55 Ru    0.00004    0.00589   -0.15952
 56 Ru    0.00050    0.08510    0.37304
 57 O    -0.86274   -0.00375    0.03081
 58 O     0.86270   -0.00367    0.03104
 59 O    -0.00038    0.02798   -0.12352
 60 O    -0.00093   -0.04151   -0.14266
 61 Ru    0.00151    0.03545   -0.48084
 62 Ru    0.00147    0.01399    0.00080
 63 O     0.05279   -0.02800    0.00344
 64 O    -0.05205   -0.02807    0.00300
 65 O    -0.00002   -0.00321    0.00620
 66 O    -0.00020    0.07101    0.02337
 67 Ru   -0.00213   -0.06591    0.21347
 68 Ru    0.00474   -0.27907   -0.25039
 69 O     1.15684    1.55099   -0.85253
 70 O    -1.14363    1.52114   -0.83898
 71 O    -0.00008    0.01606   -0.13146
 72 N    -0.01043   -0.20841   -0.05993
 73 N    -0.03179    0.11755   -0.06345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.212111    1.632406   22.637426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215617    4.719529   22.489819    ( 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  03:34:57  -4.00   +inf  -522.908713    3      1      
iter:   2  03:38:14  -3.38  -2.88  -524.398043    3      1      
iter:   3  03:41:31  -3.54  -2.02  -522.904762    3      1      
iter:   4  03:44:47  -4.30  -3.26  -522.900026    3      1      
iter:   5  03:48:03  -5.01  -3.61  -522.899119    3      1      
iter:   6  03:51:20  -5.36  -4.01  -522.897987    2      1      
iter:   7  03:54:36  -5.69  -4.35  -522.897741    2      1      
iter:   8  03:57:53  -6.09  -4.39  -522.898144    2      1      
iter:   9  04:01:09  -6.04  -4.19  -522.896841    2      1      
iter:  10  04:04:25  -6.26  -3.97  -522.897622    2      1      
iter:  11  04:07:41  -6.61  -4.45  -522.897717    2      1      
iter:  12  04:10:54  -6.98  -4.72  -522.897682    2      1      
iter:  13  04:14:10  -7.20  -4.58  -522.897597    2      1      
iter:  14  04:17:26  -7.60  -5.07  -522.897562    2      1      

Converged after 14 iterations.

Dipole moment: (-54.112505, -37.496542, -0.303631) |e|*Ang

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

Kinetic:       +334.393893
Potential:     -496.776999
External:        +0.000000
XC:            -375.720315
Entropy (-ST):   -1.838159
Local:          +16.124939
--------------------------
Free energy:   -523.816641
Extrapolated:  -522.897562

Fermi level: -6.10788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15844    0.13862
  0   340     -6.14892    0.13359
  0   341     -6.13201    0.12445
  0   342     -6.08287    0.09729

  1   339     -6.22816    0.34179
  1   340     -6.18375    0.30270
  1   341     -6.11504    0.23018
  1   342     -6.07982    0.19125



Forces in eV/Ang:
  0 O    -0.00007   -0.01606    2.01006
  1 Ru    0.00008    0.00141   -2.40784
  2 Ru   -0.00002   -0.01107    1.47555
  3 O    -1.15315    0.00608   -0.56654
  4 O     1.15315    0.00609   -0.56653
  5 O    -0.00009   -0.01070   -0.18093
  6 O     0.00002   -0.02039    0.36758
  7 Ru    0.00000   -0.01917   -0.11016
  8 Ru    0.00024   -0.06046    0.29864
  9 O    -0.77939    0.00628    0.05007
 10 O     0.77942    0.00616    0.05024
 11 O    -0.00043   -0.00491   -0.10391
 12 O     0.00033   -0.06663   -0.00891
 13 Ru    0.00094   -0.03217   -0.38229
 14 Ru    0.00131    0.00673    0.04252
 15 O     0.04301    0.00983   -0.00094
 16 O    -0.04191    0.00988   -0.00081
 17 O     0.00111    0.02535   -1.47268
 18 O    -0.00036   -0.03252    0.02494
 19 Ru   -0.00083    0.13053    0.28863
 20 Ru    0.00472    0.40322    4.42330
 21 O     0.56832   -0.71624   -0.56740
 22 O    -0.56160   -0.69969   -0.55936
 23 O    -0.00151    0.04413   -0.18580
 24 O    -0.00006   -0.00541    1.98489
 25 Ru    0.00013    0.02306   -2.40223
 26 Ru    0.00001    0.00353    1.49843
 27 O    -1.20786   -0.00229   -0.59501
 28 O     1.20789   -0.00228   -0.59499
 29 O    -0.00013   -0.00734   -0.26033
 30 O     0.00000    0.00672    0.35931
 31 Ru    0.00003    0.01474   -0.13834
 32 Ru    0.00035   -0.01540    0.32990
 33 O    -0.84758   -0.00643    0.01490
 34 O     0.84757   -0.00638    0.01512
 35 O    -0.00032   -0.02709   -0.14999
 36 O    -0.00029    0.10071    0.03222
 37 Ru    0.00115   -0.08996   -0.94040
 38 Ru    0.00146   -0.02371    0.04300
 39 O     0.10694    0.02295   -0.02306
 40 O    -0.10581    0.02261   -0.02404
 41 O     0.00413    0.15940   -2.00355
 42 O    -0.00063   -0.03821    0.01802
 43 Ru   -0.00731   -0.01947    0.15900
 44 Ru   -0.01927   -0.42839    6.77096
 45 O     1.81150   -0.72877   -1.74695
 46 O    -1.78275   -0.71740   -1.72736
 47 O    -0.00158   -0.08458   -0.16001
 48 O    -0.00004    0.02184    2.02148
 49 Ru    0.00007   -0.02156   -2.42555
 50 Ru   -0.00003    0.00723    1.49347
 51 O    -1.20809   -0.00363   -0.59175
 52 O     1.20810   -0.00364   -0.59175
 53 O    -0.00016    0.01002   -0.17453
 54 O     0.00001    0.01252    0.36074
 55 Ru    0.00000    0.00579   -0.15898
 56 Ru    0.00045    0.08513    0.37290
 57 O    -0.86250   -0.00382    0.02996
 58 O     0.86252   -0.00375    0.03025
 59 O    -0.00033    0.02800   -0.12328
 60 O    -0.00058   -0.04147   -0.14302
 61 Ru    0.00121    0.03711   -0.48105
 62 Ru    0.00152    0.01390    0.00095
 63 O     0.05288   -0.02796    0.00286
 64 O    -0.05246   -0.02803    0.00239
 65 O     0.00021   -0.00347    0.00748
 66 O    -0.00047    0.07109    0.02262
 67 Ru   -0.00165   -0.06623    0.21037
 68 Ru    0.00182   -0.28049   -0.25241
 69 O     1.14923    1.54230   -0.84889
 70 O    -1.13821    1.51686   -0.83748
 71 O    -0.00033    0.01630   -0.13102
 72 N     0.00466   -0.22262   -0.02681
 73 N    -0.03241    0.13403   -0.04893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.203282    1.642402   22.637190    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213778    4.713087   22.488961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:41:11  -3.66   +inf  -522.893797    2      1      
iter:   2  04:44:27  -4.33  -3.56  -522.955267    2      1      
iter:   3  04:47:43  -4.60  -2.74  -522.894717    2      1      
iter:   4  04:51:00  -5.00  -4.07  -522.895152    2      1      
iter:   5  04:54:17  -5.27  -4.00  -522.894174    3      1      
iter:   6  04:57:33  -5.54  -3.91  -522.894618    3      1      
iter:   7  05:00:49  -5.76  -4.20  -522.894624    2      1      
iter:   8  05:04:06  -5.71  -4.38  -522.893989    2      1      
iter:   9  05:07:22  -5.99  -3.90  -522.896477    2      1      
iter:  10  05:10:39  -6.17  -3.80  -522.895005    2      1      
iter:  11  05:13:55  -6.58  -4.57  -522.894670    2      1      
iter:  12  05:17:11  -6.84  -4.45  -522.894867    2      1      
iter:  13  05:20:28  -7.07  -4.66  -522.894800    2      1      
iter:  14  05:23:45  -7.20  -4.85  -522.894652    2      1      
iter:  15  05:27:01  -7.55  -4.79  -522.895105    2      1      

Converged after 15 iterations.

Dipole moment: (-54.111584, -37.494035, -0.303868) |e|*Ang

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

Kinetic:       +334.484033
Potential:     -496.848760
External:        +0.000000
XC:            -375.736011
Entropy (-ST):   -1.837259
Local:          +16.124263
--------------------------
Free energy:   -523.813735
Extrapolated:  -522.895105

Fermi level: -6.10737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15739    0.13833
  0   340     -6.14772    0.13323
  0   341     -6.13156    0.12449
  0   342     -6.08273    0.09749

  1   339     -6.22763    0.34177
  1   340     -6.18320    0.30266
  1   341     -6.11483    0.23050
  1   342     -6.07978    0.19175



Forces in eV/Ang:
  0 O    -0.00002   -0.01597    2.01267
  1 Ru    0.00005    0.00198   -2.40377
  2 Ru   -0.00003   -0.01086    1.47399
  3 O    -1.15231    0.00616   -0.56629
  4 O     1.15230    0.00617   -0.56630
  5 O    -0.00005   -0.01060   -0.18097
  6 O     0.00001   -0.02043    0.36818
  7 Ru   -0.00002   -0.01901   -0.10899
  8 Ru    0.00014   -0.06069    0.30020
  9 O    -0.77918    0.00627    0.05064
 10 O     0.77922    0.00615    0.05075
 11 O    -0.00034   -0.00515   -0.10396
 12 O     0.00053   -0.06674   -0.00815
 13 Ru   -0.00044   -0.03595   -0.38194
 14 Ru    0.00135    0.00719    0.04346
 15 O     0.04280    0.00984   -0.00083
 16 O    -0.04205    0.00974   -0.00046
 17 O     0.00019    0.04457   -1.47161
 18 O    -0.00085   -0.03472    0.02451
 19 Ru    0.00242    0.13165    0.29599
 20 Ru    0.01778    0.35915    4.42683
 21 O     0.54968   -0.68920   -0.54749
 22 O    -0.55194   -0.69852   -0.55404
 23 O    -0.00399    0.04427   -0.18233
 24 O    -0.00003   -0.00566    1.98767
 25 Ru    0.00010    0.02283   -2.39855
 26 Ru    0.00001    0.00315    1.49689
 27 O    -1.20699   -0.00231   -0.59468
 28 O     1.20699   -0.00229   -0.59468
 29 O    -0.00011   -0.00741   -0.26045
 30 O    -0.00000    0.00677    0.35996
 31 Ru    0.00000    0.01473   -0.13728
 32 Ru    0.00022   -0.01516    0.33161
 33 O    -0.84732   -0.00643    0.01539
 34 O     0.84735   -0.00634    0.01559
 35 O    -0.00024   -0.02680   -0.15008
 36 O     0.00003    0.10064    0.03306
 37 Ru   -0.00018   -0.09014   -0.94267
 38 Ru    0.00165   -0.02409    0.04406
 39 O     0.10676    0.02313   -0.02328
 40 O    -0.10596    0.02286   -0.02359
 41 O     0.00363    0.13980   -2.00718
 42 O    -0.00129   -0.03570    0.01763
 43 Ru   -0.00062   -0.01866    0.16535
 44 Ru   -0.01561   -0.38133    6.74235
 45 O     1.83582   -0.73824   -1.75349
 46 O    -1.82808   -0.70527   -1.75351
 47 O    -0.00220   -0.08410   -0.15607
 48 O    -0.00002    0.02197    2.02453
 49 Ru    0.00008   -0.02189   -2.42116
 50 Ru   -0.00002    0.00741    1.49183
 51 O    -1.20724   -0.00366   -0.59151
 52 O     1.20725   -0.00367   -0.59153
 53 O    -0.00015    0.00999   -0.17470
 54 O     0.00001    0.01251    0.36155
 55 Ru   -0.00006    0.00561   -0.15772
 56 Ru    0.00037    0.08524    0.37437
 57 O    -0.86226   -0.00385    0.03049
 58 O     0.86236   -0.00379    0.03085
 59 O    -0.00023    0.02794   -0.12362
 60 O     0.00002   -0.04156   -0.14400
 61 Ru    0.00084    0.04083   -0.48013
 62 Ru    0.00152    0.01372    0.00250
 63 O     0.05251   -0.02792    0.00315
 64 O    -0.05265   -0.02799    0.00269
 65 O     0.00062   -0.00377    0.01199
 66 O    -0.00093    0.07058    0.02178
 67 Ru   -0.00109   -0.06766    0.21926
 68 Ru   -0.00259   -0.28245   -0.25765
 69 O     1.13642    1.52868   -0.83880
 70 O    -1.12901    1.51002   -0.83071
 71 O    -0.00059    0.01554   -0.12837
 72 N     0.04749   -0.29098   -0.04170
 73 N    -0.02014    0.17373   -0.00780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.206459    1.638471   22.636433    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214966    4.714459   22.489088    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:50:46  -3.85   +inf  -523.399709    3      1      
iter:   2  05:54:02  -2.02  -2.19  -550.801031    34     1      
iter:   3  05:57:18  -2.36  -1.41  -523.255723    4      1      
iter:   4  06:00:34  -3.09  -2.37  -522.971957    3      1      
iter:   5  06:03:51  -3.59  -2.77  -522.932696    3      1      
iter:   6  06:07:07  -3.91  -2.89  -522.905278    3      1      
iter:   7  06:10:23  -4.30  -3.47  -522.897874    3      1      
iter:   8  06:13:39  -4.90  -3.87  -522.900279    2      1      
iter:   9  06:16:52  -5.15  -3.62  -522.897174    2      1      
iter:  10  06:20:08  -5.54  -4.06  -522.896915    2      1      
iter:  11  06:23:24  -5.86  -4.10  -522.896314    2      1      
iter:  12  06:26:41  -6.25  -4.27  -522.896291    2      1      
iter:  13  06:29:56  -6.59  -4.40  -522.896091    2      1      
iter:  14  06:33:12  -6.64  -4.32  -522.895239    2      1      
iter:  15  06:36:29  -6.94  -4.09  -522.896105    2      1      
iter:  16  06:39:38  -7.29  -4.55  -522.895801    2      1      
iter:  17  06:42:46  -7.47  -4.83  -522.895714    2      1      

Converged after 17 iterations.

Dipole moment: (-54.111751, -37.495729, -0.302644) |e|*Ang

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

Kinetic:       +334.579637
Potential:     -496.925441
External:        +0.000000
XC:            -375.752258
Entropy (-ST):   -1.838186
Local:          +16.121441
--------------------------
Free energy:   -523.814807
Extrapolated:  -522.895714

Fermi level: -6.10662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15723    0.13865
  0   340     -6.14783    0.13369
  0   341     -6.13068    0.12441
  0   342     -6.08166    0.09732

  1   339     -6.22732    0.34213
  1   340     -6.18249    0.30271
  1   341     -6.11359    0.22997
  1   342     -6.07848    0.19117



Forces in eV/Ang:
  0 O    -0.00006   -0.01608    2.00888
  1 Ru    0.00006    0.00170   -2.40827
  2 Ru   -0.00003   -0.01098    1.47910
  3 O    -1.15513    0.00614   -0.56456
  4 O     1.15512    0.00615   -0.56456
  5 O    -0.00006   -0.01074   -0.18226
  6 O     0.00002   -0.02040    0.36849
  7 Ru   -0.00000   -0.01908   -0.11157
  8 Ru    0.00018   -0.06045    0.29788
  9 O    -0.77981    0.00632    0.05035
 10 O     0.77985    0.00620    0.05048
 11 O    -0.00037   -0.00503   -0.10480
 12 O     0.00044   -0.06703   -0.00815
 13 Ru    0.00034   -0.03333   -0.38280
 14 Ru    0.00113    0.00700    0.04172
 15 O     0.04245    0.00983   -0.00102
 16 O    -0.04153    0.00985   -0.00069
 17 O    -0.00057    0.03579   -1.47640
 18 O    -0.00084   -0.03394    0.02717
 19 Ru    0.00242    0.13105    0.28624
 20 Ru   -0.00426    0.39465    4.38984
 21 O     0.56091   -0.70376   -0.56214
 22 O    -0.55777   -0.69980   -0.55940
 23 O     0.00099    0.04440   -0.18933
 24 O    -0.00006   -0.00539    1.98371
 25 Ru    0.00011    0.02304   -2.40269
 26 Ru    0.00001    0.00347    1.50196
 27 O    -1.20977   -0.00234   -0.59303
 28 O     1.20979   -0.00232   -0.59302
 29 O    -0.00010   -0.00726   -0.26178
 30 O     0.00001    0.00673    0.36020
 31 Ru    0.00002    0.01469   -0.13978
 32 Ru    0.00027   -0.01538    0.32913
 33 O    -0.84800   -0.00650    0.01519
 34 O     0.84800   -0.00642    0.01540
 35 O    -0.00028   -0.02700   -0.15088
 36 O    -0.00018    0.10052    0.03266
 37 Ru    0.00066   -0.08907   -0.94495
 38 Ru    0.00151   -0.02405    0.04223
 39 O     0.10625    0.02298   -0.02350
 40 O    -0.10528    0.02263   -0.02399
 41 O     0.00391    0.14550   -2.00804
 42 O    -0.00129   -0.03694    0.01995
 43 Ru   -0.00195   -0.01913    0.15650
 44 Ru   -0.02200   -0.40230    6.75103
 45 O     1.82738   -0.73585   -1.75193
 46 O    -1.80724   -0.71216   -1.73975
 47 O    -0.00112   -0.08489   -0.16323
 48 O    -0.00003    0.02183    2.02032
 49 Ru    0.00008   -0.02182   -2.42592
 50 Ru   -0.00002    0.00721    1.49693
 51 O    -1.21010   -0.00364   -0.58977
 52 O     1.21011   -0.00365   -0.58978
 53 O    -0.00013    0.00999   -0.17589
 54 O     0.00001    0.01253    0.36175
 55 Ru   -0.00002    0.00573   -0.16042
 56 Ru    0.00040    0.08514    0.37196
 57 O    -0.86293   -0.00382    0.03025
 58 O     0.86299   -0.00376    0.03059
 59 O    -0.00028    0.02804   -0.12426
 60 O    -0.00038   -0.04148   -0.14304
 61 Ru    0.00113    0.03821   -0.48138
 62 Ru    0.00151    0.01388    0.00071
 63 O     0.05235   -0.02788    0.00277
 64 O    -0.05220   -0.02796    0.00229
 65 O     0.00055   -0.00341    0.00832
 66 O    -0.00090    0.07107    0.02426
 67 Ru   -0.00131   -0.06666    0.20840
 68 Ru   -0.00025   -0.28150   -0.25788
 69 O     1.14233    1.53456   -0.84601
 70 O    -1.13216    1.51013   -0.83494
 71 O    -0.00059    0.01630   -0.13444
 72 N     0.00234   -0.22995    0.00438
 73 N    -0.03678    0.13837   -0.02260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204320    1.642944   22.635898    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214903    4.709680   22.489220    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:57  -4.30   +inf  -522.927526    2      1      
iter:   2  06:54:34  -3.43  -2.90  -524.292608    3      1      
iter:   3  06:58:10  -3.65  -1.99  -522.896716    3      1      
iter:   4  07:01:47  -4.41  -3.69  -522.895575    3      1      
iter:   5  07:05:25  -4.99  -3.97  -522.894947    2      1      
iter:   6  07:09:01  -5.47  -4.13  -522.894297    2      1      
iter:   7  07:12:38  -5.75  -4.40  -522.894297    2      1      
iter:   8  07:16:14  -6.08  -4.43  -522.894262    2      1      
iter:   9  07:19:50  -6.33  -4.47  -522.894297    2      1      
iter:  10  07:23:27  -6.56  -4.38  -522.893299    2      1      
iter:  11  07:27:03  -6.60  -3.90  -522.894331    2      1      
iter:  12  07:30:40  -6.99  -4.58  -522.894082    2      1      
iter:  13  07:34:15  -7.44  -4.65  -522.894171    2      1      

Converged after 13 iterations.

Dipole moment: (-54.111588, -37.494750, -0.302615) |e|*Ang

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

Kinetic:       +334.635048
Potential:     -496.975420
External:        +0.000000
XC:            -375.758214
Entropy (-ST):   -1.837745
Local:          +16.123287
--------------------------
Free energy:   -523.813043
Extrapolated:  -522.894171

Fermi level: -6.10658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15689    0.13849
  0   340     -6.14738    0.13347
  0   341     -6.13063    0.12441
  0   342     -6.08181    0.09742

  1   339     -6.22725    0.34209
  1   340     -6.18245    0.30270
  1   341     -6.11367    0.23010
  1   342     -6.07864    0.19138



Forces in eV/Ang:
  0 O    -0.00004   -0.01612    2.01111
  1 Ru    0.00005    0.00175   -2.40563
  2 Ru   -0.00003   -0.01111    1.47741
  3 O    -1.15365    0.00608   -0.56489
  4 O     1.15364    0.00609   -0.56489
  5 O    -0.00005   -0.01078   -0.18034
  6 O     0.00002   -0.02047    0.36872
  7 Ru   -0.00001   -0.01919   -0.10759
  8 Ru    0.00016   -0.06075    0.30043
  9 O    -0.77933    0.00632    0.05068
 10 O     0.77936    0.00620    0.05079
 11 O    -0.00036   -0.00510   -0.10305
 12 O     0.00050   -0.06752   -0.00675
 13 Ru   -0.00008   -0.03550   -0.38023
 14 Ru    0.00120    0.00701    0.04335
 15 O     0.04290    0.00974   -0.00064
 16 O    -0.04207    0.00972   -0.00026
 17 O    -0.00111    0.04632   -1.47494
 18 O    -0.00080   -0.03562    0.02623
 19 Ru    0.00264    0.13197    0.29041
 20 Ru    0.00722    0.35923    4.37319
 21 O     0.55246   -0.69337   -0.55181
 22 O    -0.55200   -0.69680   -0.55447
 23 O    -0.00099    0.04376   -0.18439
 24 O    -0.00005   -0.00531    1.98602
 25 Ru    0.00010    0.02296   -2.40013
 26 Ru    0.00001    0.00357    1.50033
 27 O    -1.20832   -0.00231   -0.59337
 28 O     1.20833   -0.00229   -0.59336
 29 O    -0.00010   -0.00713   -0.25993
 30 O     0.00001    0.00682    0.36038
 31 Ru    0.00001    0.01475   -0.13569
 32 Ru    0.00024   -0.01507    0.33173
 33 O    -0.84748   -0.00646    0.01528
 34 O     0.84750   -0.00637    0.01547
 35 O    -0.00026   -0.02687   -0.14915
 36 O    -0.00007    0.10054    0.03388
 37 Ru    0.00026   -0.08823   -0.94343
 38 Ru    0.00158   -0.02412    0.04370
 39 O     0.10679    0.02303   -0.02334
 40 O    -0.10590    0.02268   -0.02370
 41 O     0.00374    0.13010   -2.00485
 42 O    -0.00133   -0.03529    0.01930
 43 Ru   -0.00122   -0.01875    0.15843
 44 Ru   -0.02061   -0.35769    6.75566
 45 O     1.84696   -0.74127   -1.76056
 46 O    -1.83182   -0.70955   -1.75483
 47 O    -0.00129   -0.08415   -0.15854
 48 O    -0.00002    0.02182    2.02278
 49 Ru    0.00008   -0.02183   -2.42330
 50 Ru   -0.00002    0.00724    1.49533
 51 O    -1.20858   -0.00360   -0.59014
 52 O     1.20859   -0.00361   -0.59016
 53 O    -0.00013    0.00994   -0.17407
 54 O     0.00002    0.01251    0.36195
 55 Ru   -0.00004    0.00576   -0.15626
 56 Ru    0.00038    0.08512    0.37440
 57 O    -0.86247   -0.00388    0.03037
 58 O     0.86255   -0.00382    0.03074
 59 O    -0.00026    0.02798   -0.12274
 60 O    -0.00021   -0.04142   -0.14324
 61 Ru    0.00109    0.04125   -0.47846
 62 Ru    0.00151    0.01381    0.00262
 63 O     0.05272   -0.02770    0.00305
 64 O    -0.05271   -0.02779    0.00256
 65 O     0.00062   -0.00328    0.01232
 66 O    -0.00095    0.07086    0.02338
 67 Ru   -0.00131   -0.06741    0.21298
 68 Ru   -0.00116   -0.28159   -0.25842
 69 O     1.13113    1.52321   -0.83768
 70 O    -1.12140    1.49940   -0.82712
 71 O    -0.00059    0.01594   -0.13059
 72 N     0.01167   -0.26246    0.01288
 73 N    -0.03622    0.18714   -0.02802

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.189987    1.675386   22.632768    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213769    4.678116   22.490310    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:53:27  -2.69   +inf  -522.908441    3      1      
iter:   2  07:57:04  -2.99  -2.72  -525.573899    3      1      
iter:   3  08:00:40  -3.20  -1.90  -522.886732    3      1      
iter:   4  08:04:15  -3.93  -3.35  -522.883083    3      1      
iter:   5  08:07:51  -4.20  -3.41  -522.882213    3      1      
iter:   6  08:11:28  -4.54  -3.31  -522.877985    3      1      
iter:   7  08:15:05  -4.77  -3.60  -522.881272    2      1      
iter:   8  08:18:41  -4.72  -3.58  -522.877325    2      1      
iter:   9  08:22:19  -4.89  -3.81  -522.877782    2      1      
iter:  10  08:25:55  -5.31  -3.74  -522.881813    2      1      
iter:  11  08:29:31  -5.54  -3.53  -522.878502    2      1      
iter:  12  08:33:08  -5.82  -4.17  -522.879343    3      1      
iter:  13  08:36:44  -6.17  -4.02  -522.879041    2      1      
iter:  14  08:40:19  -6.40  -4.29  -522.878790    2      1      
iter:  15  08:43:56  -6.45  -4.43  -522.878655    2      1      
iter:  16  08:47:33  -6.69  -4.34  -522.879591    2      1      
iter:  17  08:51:11  -6.65  -4.13  -522.878748    2      1      
iter:  18  08:54:49  -6.85  -4.64  -522.878980    2      1      
iter:  19  08:58:27  -7.11  -4.48  -522.878869    2      1      
iter:  20  09:02:05  -7.47  -4.64  -522.878849    2      1      

Converged after 20 iterations.

Dipole moment: (-54.109698, -37.488078, -0.299306) |e|*Ang

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

Kinetic:       +334.695036
Potential:     -497.008440
External:        +0.000000
XC:            -375.770932
Entropy (-ST):   -1.836664
Local:          +16.123818
--------------------------
Free energy:   -523.797181
Extrapolated:  -522.878849

Fermi level: -6.10429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15435    0.13836
  0   340     -6.14492    0.13338
  0   341     -6.12785    0.12414
  0   342     -6.07984    0.09760

  1   339     -6.22660    0.34338
  1   340     -6.17994    0.30249
  1   341     -6.11103    0.22971
  1   342     -6.07612    0.19114



Forces in eV/Ang:
  0 O     0.00001   -0.01597    2.00988
  1 Ru    0.00002    0.00318   -2.40819
  2 Ru   -0.00005   -0.01064    1.47398
  3 O    -1.15266    0.00634   -0.56729
  4 O     1.15263    0.00636   -0.56731
  5 O     0.00001   -0.01068   -0.18071
  6 O    -0.00001   -0.02053    0.36771
  7 Ru   -0.00004   -0.01837   -0.10989
  8 Ru    0.00005   -0.06114    0.29861
  9 O    -0.77921    0.00660    0.05062
 10 O     0.77927    0.00645    0.05063
 11 O    -0.00024   -0.00579   -0.10295
 12 O     0.00084   -0.07030   -0.00285
 13 Ru   -0.00191   -0.04640   -0.38330
 14 Ru    0.00110    0.00863    0.04087
 15 O     0.04277    0.01006   -0.00080
 16 O    -0.04254    0.00984    0.00003
 17 O    -0.00419    0.10933   -1.47781
 18 O    -0.00103   -0.04534    0.02459
 19 Ru    0.01111    0.13488    0.28313
 20 Ru    0.01549    0.23562    4.30152
 21 O     0.50980   -0.63355   -0.51658
 22 O    -0.52143   -0.67058   -0.53595
 23 O     0.00248    0.04505   -0.18057
 24 O    -0.00000   -0.00546    1.98493
 25 Ru    0.00006    0.02274   -2.40338
 26 Ru    0.00002    0.00309    1.49694
 27 O    -1.20708   -0.00235   -0.59562
 28 O     1.20704   -0.00232   -0.59564
 29 O    -0.00004   -0.00705   -0.26091
 30 O     0.00002    0.00694    0.35943
 31 Ru   -0.00002    0.01462   -0.13827
 32 Ru    0.00003   -0.01453    0.32958
 33 O    -0.84712   -0.00655    0.01486
 34 O     0.84719   -0.00637    0.01501
 35 O    -0.00017   -0.02627   -0.14941
 36 O     0.00034    0.09954    0.03512
 37 Ru   -0.00141   -0.08179   -0.96583
 38 Ru    0.00172   -0.02584    0.04206
 39 O     0.10652    0.02320   -0.02440
 40 O    -0.10622    0.02285   -0.02359
 41 O     0.00352    0.03963   -1.98729
 42 O    -0.00276   -0.02642    0.01865
 43 Ru    0.01153   -0.01531    0.15185
 44 Ru   -0.01962   -0.15629    6.78006
 45 O     1.94599   -0.76407   -1.79994
 46 O    -1.95942   -0.69605   -1.81768
 47 O    -0.00104   -0.08655   -0.15493
 48 O    -0.00001    0.02186    2.02214
 49 Ru    0.00008   -0.02322   -2.42566
 50 Ru   -0.00000    0.00729    1.49159
 51 O    -1.20760   -0.00387   -0.59250
 52 O     1.20763   -0.00388   -0.59255
 53 O    -0.00010    0.00993   -0.17435
 54 O     0.00003    0.01247    0.36138
 55 Ru   -0.00013    0.00502   -0.15874
 56 Ru    0.00027    0.08504    0.37105
 57 O    -0.86238   -0.00421    0.03026
 58 O     0.86256   -0.00417    0.03076
 59 O    -0.00013    0.02808   -0.12442
 60 O     0.00053   -0.04186   -0.14653
 61 Ru    0.00102    0.05359   -0.47952
 62 Ru    0.00140    0.01327    0.00413
 63 O     0.05251   -0.02750    0.00333
 64 O    -0.05327   -0.02758    0.00285
 65 O     0.00146   -0.00332    0.02455
 66 O    -0.00189    0.07042    0.02232
 67 Ru   -0.00092   -0.06970    0.20573
 68 Ru   -0.00692   -0.28345   -0.28266
 69 O     1.07895    1.46260   -0.81416
 70 O    -1.07184    1.44242   -0.80562
 71 O    -0.00056    0.01583   -0.13206
 72 N     0.01459   -0.29955    0.09079
 73 N     0.00427    0.25465   -0.00965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.195708    1.665713   22.634007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214143    4.686909   22.490359    ( 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  09:21:50  -3.71   +inf  -522.883430    2      1      
iter:   2  09:25:26  -4.41  -3.66  -522.908762    2      1      
iter:   3  09:29:03  -4.67  -2.96  -522.882486    2      1      
iter:   4  09:32:39  -5.10  -3.65  -522.884100    2      1      
iter:   5  09:36:16  -5.25  -4.16  -522.883347    3      1      
iter:   6  09:39:53  -5.40  -3.76  -522.883768    3      1      
iter:   7  09:43:29  -5.66  -4.35  -522.883662    2      1      
iter:   8  09:47:06  -5.88  -4.41  -522.884241    2      1      
iter:   9  09:50:43  -6.11  -4.13  -522.883093    2      1      
iter:  10  09:54:19  -6.51  -4.12  -522.883724    2      1      
iter:  11  09:57:55  -6.76  -4.58  -522.883735    2      1      
iter:  12  10:01:33  -6.95  -4.66  -522.883859    2      1      
iter:  13  10:05:12  -7.19  -4.49  -522.883706    2      1      
iter:  14  10:08:51  -7.42  -4.96  -522.883844    2      1      

Converged after 14 iterations.

Dipole moment: (-54.110353, -37.490349, -0.300727) |e|*Ang

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

Kinetic:       +334.626553
Potential:     -496.958983
External:        +0.000000
XC:            -375.756616
Entropy (-ST):   -1.836881
Local:          +16.123642
--------------------------
Free energy:   -523.802285
Extrapolated:  -522.883844

Fermi level: -6.10523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15519    0.13830
  0   340     -6.14572    0.13331
  0   341     -6.12896    0.12423
  0   342     -6.08077    0.09759

  1   339     -6.22695    0.34292
  1   340     -6.18095    0.30255
  1   341     -6.11213    0.22989
  1   342     -6.07723    0.19131



Forces in eV/Ang:
  0 O    -0.00002   -0.01654    2.01074
  1 Ru    0.00003    0.00208   -2.40688
  2 Ru   -0.00004   -0.01135    1.47413
  3 O    -1.15252    0.00593   -0.56675
  4 O     1.15251    0.00594   -0.56676
  5 O    -0.00001   -0.01114   -0.18049
  6 O     0.00001   -0.02074    0.36826
  7 Ru   -0.00003   -0.01919   -0.10940
  8 Ru    0.00008   -0.06139    0.29924
  9 O    -0.77920    0.00621    0.05049
 10 O     0.77925    0.00608    0.05054
 11 O    -0.00028   -0.00575   -0.10325
 12 O     0.00070   -0.07043   -0.00456
 13 Ru   -0.00108   -0.04291   -0.38190
 14 Ru    0.00112    0.00790    0.04200
 15 O     0.04284    0.00964   -0.00097
 16 O    -0.04228    0.00953   -0.00040
 17 O    -0.00486    0.09092   -1.47625
 18 O    -0.00101   -0.04257    0.02477
 19 Ru    0.00780    0.13357    0.28801
 20 Ru    0.00102    0.29301    4.33523
 21 O     0.52373   -0.65560   -0.52795
 22 O    -0.52865   -0.67746   -0.53952
 23 O     0.00283    0.04387   -0.18129
 24 O    -0.00003   -0.00471    1.98577
 25 Ru    0.00008    0.02293   -2.40133
 26 Ru    0.00002    0.00392    1.49712
 27 O    -1.20709   -0.00223   -0.59513
 28 O     1.20707   -0.00221   -0.59514
 29 O    -0.00005   -0.00656   -0.26052
 30 O     0.00002    0.00718    0.35984
 31 Ru   -0.00000    0.01477   -0.13755
 32 Ru    0.00012   -0.01424    0.33033
 33 O    -0.84725   -0.00646    0.01511
 34 O     0.84730   -0.00632    0.01528
 35 O    -0.00020   -0.02622   -0.14949
 36 O     0.00011    0.10050    0.03452
 37 Ru   -0.00064   -0.08413   -0.96039
 38 Ru    0.00172   -0.02509    0.04271
 39 O     0.10659    0.02325   -0.02398
 40 O    -0.10594    0.02286   -0.02375
 41 O     0.00339    0.06487   -1.99178
 42 O    -0.00221   -0.02896    0.01867
 43 Ru    0.00658   -0.01645    0.15533
 44 Ru   -0.02022   -0.22880    6.78275
 45 O     1.91738   -0.75401   -1.79024
 46 O    -1.91675   -0.70343   -1.79851
 47 O    -0.00119   -0.08478   -0.15579
 48 O    -0.00002    0.02173    2.02278
 49 Ru    0.00008   -0.02224   -2.42457
 50 Ru   -0.00001    0.00712    1.49225
 51 O    -1.20743   -0.00350   -0.59195
 52 O     1.20745   -0.00351   -0.59199
 53 O    -0.00009    0.00981   -0.17412
 54 O     0.00003    0.01244    0.36131
 55 Ru   -0.00009    0.00569   -0.15823
 56 Ru    0.00031    0.08498    0.37193
 57 O    -0.86238   -0.00385    0.03015
 58 O     0.86251   -0.00381    0.03059
 59 O    -0.00019    0.02800   -0.12389
 60 O     0.00014   -0.04187   -0.14531
 61 Ru    0.00095    0.05008   -0.47880
 62 Ru    0.00149    0.01343    0.00381
 63 O     0.05259   -0.02730    0.00292
 64 O    -0.05299   -0.02738    0.00240
 65 O     0.00113   -0.00311    0.02076
 66 O    -0.00153    0.07047    0.02224
 67 Ru   -0.00103   -0.06866    0.21138
 68 Ru   -0.00427   -0.28282   -0.27434
 69 O     1.09352    1.48142   -0.81914
 70 O    -1.08550    1.45987   -0.80978
 71 O    -0.00076    0.01573   -0.13070
 72 N     0.00882   -0.25512    0.07562
 73 N    -0.00418    0.16587   -0.02699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.192165    1.675605   22.634485    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213870    4.677059   22.491194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:21  -3.68   +inf  -522.935743    3      1      
iter:   2  10:30:57  -2.88  -2.62  -527.297475    3      1      
iter:   3  10:34:34  -3.12  -1.79  -522.891855    3      1      
iter:   4  10:38:11  -4.00  -3.24  -522.885114    3      1      
iter:   5  10:41:48  -4.45  -3.49  -522.880683    3      1      
iter:   6  10:45:25  -4.86  -3.74  -522.880319    3      1      
iter:   7  10:49:02  -5.34  -3.91  -522.879744    3      1      
iter:   8  10:52:39  -5.46  -3.98  -522.877990    2      1      
iter:   9  10:56:16  -5.73  -4.14  -522.877856    2      1      
iter:  10  10:59:53  -6.05  -4.13  -522.881245    2      1      
iter:  11  11:03:31  -5.92  -3.66  -522.877670    2      1      
iter:  12  11:07:09  -6.30  -4.12  -522.878231    2      1      
iter:  13  11:10:45  -6.72  -4.21  -522.878293    2      1      
iter:  14  11:14:22  -7.08  -4.59  -522.878256    2      1      
iter:  15  11:17:48  -7.21  -4.58  -522.878383    2      1      
iter:  16  11:21:12  -7.27  -4.78  -522.878682    2      1      
iter:  17  11:24:35  -7.67  -4.76  -522.878314    2      1      

Converged after 17 iterations.

Dipole moment: (-54.110301, -37.486699, -0.300090) |e|*Ang

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

Kinetic:       +334.415683
Potential:     -496.781805
External:        +0.000000
XC:            -375.720796
Entropy (-ST):   -1.837256
Local:          +16.127232
--------------------------
Free energy:   -523.796942
Extrapolated:  -522.878314

Fermi level: -6.10502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15528    0.13846
  0   340     -6.14592    0.13353
  0   341     -6.12848    0.12409
  0   342     -6.08044    0.09753

  1   339     -6.22759    0.34358
  1   340     -6.18071    0.30253
  1   341     -6.11152    0.22945
  1   342     -6.07657    0.19083



Forces in eV/Ang:
  0 O     0.00000   -0.01656    2.00781
  1 Ru    0.00003    0.00241   -2.40978
  2 Ru   -0.00004   -0.01133    1.47711
  3 O    -1.15384    0.00595   -0.56633
  4 O     1.15382    0.00597   -0.56635
  5 O    -0.00000   -0.01126   -0.18061
  6 O    -0.00000   -0.02078    0.36771
  7 Ru   -0.00004   -0.01890   -0.11101
  8 Ru    0.00007   -0.06136    0.29726
  9 O    -0.77965    0.00641    0.05014
 10 O     0.77971    0.00627    0.05015
 11 O    -0.00025   -0.00585   -0.10317
 12 O     0.00077   -0.06995   -0.00297
 13 Ru   -0.00174   -0.04750   -0.38499
 14 Ru    0.00121    0.00870    0.03987
 15 O     0.04284    0.00965   -0.00140
 16 O    -0.04247    0.00944   -0.00072
 17 O    -0.00398    0.11122   -1.47066
 18 O    -0.00108   -0.04522    0.02524
 19 Ru    0.00887    0.13573    0.28167
 20 Ru    0.01615    0.22914    4.37065
 21 O     0.50507   -0.63032   -0.51330
 22 O    -0.51481   -0.66406   -0.53200
 23 O    -0.00045    0.04387   -0.18412
 24 O    -0.00001   -0.00469    1.98281
 25 Ru    0.00007    0.02293   -2.40424
 26 Ru    0.00002    0.00394    1.50011
 27 O    -1.20838   -0.00228   -0.59469
 28 O     1.20835   -0.00225   -0.59471
 29 O    -0.00005   -0.00638   -0.26083
 30 O     0.00002    0.00725    0.35932
 31 Ru   -0.00002    0.01472   -0.13918
 32 Ru    0.00006   -0.01420    0.32827
 33 O    -0.84749   -0.00652    0.01464
 34 O     0.84755   -0.00636    0.01480
 35 O    -0.00018   -0.02619   -0.14943
 36 O     0.00029    0.09897    0.03480
 37 Ru   -0.00126   -0.08044   -0.96727
 38 Ru    0.00177   -0.02593    0.04080
 39 O     0.10629    0.02322   -0.02444
 40 O    -0.10584    0.02288   -0.02395
 41 O     0.00337    0.03454   -1.98376
 42 O    -0.00239   -0.02675    0.01967
 43 Ru    0.00859   -0.01485    0.14551
 44 Ru   -0.01951   -0.13995    6.80970
 45 O     1.95319   -0.76457   -1.80760
 46 O    -1.96263   -0.70015   -1.82420
 47 O    -0.00150   -0.08526   -0.15974
 48 O    -0.00001    0.02173    2.01996
 49 Ru    0.00008   -0.02266   -2.42742
 50 Ru   -0.00001    0.00712    1.49499
 51 O    -1.20876   -0.00352   -0.59152
 52 O     1.20878   -0.00353   -0.59156
 53 O    -0.00010    0.00987   -0.17441
 54 O     0.00002    0.01241    0.36081
 55 Ru   -0.00012    0.00544   -0.15992
 56 Ru    0.00029    0.08491    0.36948
 57 O    -0.86286   -0.00404    0.02985
 58 O     0.86303   -0.00401    0.03033
 59 O    -0.00015    0.02810   -0.12454
 60 O     0.00043   -0.04185   -0.14624
 61 Ru    0.00095    0.05460   -0.48136
 62 Ru    0.00149    0.01320    0.00310
 63 O     0.05253   -0.02709    0.00245
 64 O    -0.05317   -0.02718    0.00193
 65 O     0.00121   -0.00306    0.02236
 66 O    -0.00161    0.07038    0.02251
 67 Ru   -0.00097   -0.07094    0.20352
 68 Ru   -0.00629   -0.28222   -0.27631
 69 O     1.07202    1.45463   -0.80961
 70 O    -1.06474    1.43452   -0.80110
 71 O    -0.00076    0.01590   -0.13486
 72 N     0.02940   -0.34660    0.00764
 73 N     0.00069    0.30298   -0.04448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.188320    1.689973   22.635267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214483    4.662497   22.492542    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:35:42  -3.38   +inf  -522.970407    3      1      
iter:   2  11:39:19  -2.88  -2.62  -527.736430    3      1      
iter:   3  11:42:57  -3.15  -1.73  -522.875287    3      1      
iter:   4  11:46:34  -3.80  -3.21  -522.874715    3      1      
iter:   5  11:50:11  -4.37  -3.46  -522.870758    3      1      
iter:   6  11:53:47  -4.92  -3.69  -522.870823    3      1      
iter:   7  11:57:25  -5.04  -3.98  -522.871389    2      1      
iter:   8  12:01:02  -5.35  -3.75  -522.869158    2      1      
iter:   9  12:04:39  -5.59  -4.11  -522.870096    2      1      
iter:  10  12:08:17  -5.82  -4.00  -522.870206    2      1      
iter:  11  12:11:55  -6.08  -4.02  -522.868863    2      1      
iter:  12  12:15:33  -6.24  -4.17  -522.869195    2      1      
iter:  13  12:19:07  -6.56  -3.98  -522.869490    2      1      
iter:  14  12:22:44  -6.90  -4.46  -522.869314    2      1      
iter:  15  12:26:22  -6.98  -4.52  -522.869459    2      1      
iter:  16  12:29:59  -7.12  -4.62  -522.869723    2      1      
iter:  17  12:33:37  -7.55  -4.71  -522.869508    2      1      

Converged after 17 iterations.

Dipole moment: (-54.110150, -37.481942, -0.300481) |e|*Ang

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

Kinetic:       +334.097673
Potential:     -496.518457
External:        +0.000000
XC:            -375.661967
Entropy (-ST):   -1.836559
Local:          +16.131523
--------------------------
Free energy:   -523.787787
Extrapolated:  -522.869508

Fermi level: -6.10507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15500    0.13829
  0   340     -6.14530    0.13316
  0   341     -6.12845    0.12404
  0   342     -6.08084    0.09771

  1   339     -6.22801    0.34387
  1   340     -6.18068    0.30245
  1   341     -6.11165    0.22953
  1   342     -6.07683    0.19105



Forces in eV/Ang:
  0 O     0.00001   -0.01634    2.01041
  1 Ru    0.00003    0.00316   -2.40687
  2 Ru   -0.00005   -0.01106    1.47668
  3 O    -1.15373    0.00611   -0.56639
  4 O     1.15370    0.00613   -0.56641
  5 O     0.00001   -0.01110   -0.18039
  6 O    -0.00001   -0.02080    0.36832
  7 Ru   -0.00005   -0.01847   -0.10850
  8 Ru    0.00006   -0.06139    0.29931
  9 O    -0.77943    0.00661    0.05043
 10 O     0.77949    0.00646    0.05040
 11 O    -0.00023   -0.00607   -0.10186
 12 O     0.00083   -0.07068    0.00051
 13 Ru   -0.00225   -0.05327   -0.38315
 14 Ru    0.00121    0.00951    0.04071
 15 O     0.04272    0.00973   -0.00146
 16 O    -0.04244    0.00945   -0.00075
 17 O    -0.00480    0.14018   -1.46193
 18 O    -0.00115   -0.04971    0.02493
 19 Ru    0.01038    0.13785    0.28468
 20 Ru    0.01959    0.17261    4.42409
 21 O     0.48242   -0.60303   -0.49503
 22 O    -0.49496   -0.64645   -0.51907
 23 O    -0.00122    0.04344   -0.18053
 24 O     0.00001   -0.00490    1.98553
 25 Ru    0.00007    0.02273   -2.40183
 26 Ru    0.00002    0.00365    1.49974
 27 O    -1.20815   -0.00231   -0.59470
 28 O     1.20810   -0.00227   -0.59472
 29 O    -0.00004   -0.00640   -0.26081
 30 O     0.00002    0.00727    0.35989
 31 Ru   -0.00002    0.01466   -0.13663
 32 Ru    0.00000   -0.01414    0.33035
 33 O    -0.84712   -0.00655    0.01464
 34 O     0.84719   -0.00636    0.01479
 35 O    -0.00016   -0.02594   -0.14831
 36 O     0.00038    0.09785    0.03700
 37 Ru   -0.00166   -0.07678   -0.97255
 38 Ru    0.00183   -0.02699    0.04173
 39 O     0.10633    0.02331   -0.02473
 40 O    -0.10594    0.02294   -0.02405
 41 O     0.00335   -0.00955   -1.97193
 42 O    -0.00270   -0.02262    0.02025
 43 Ru    0.01056   -0.01342    0.14565
 44 Ru   -0.02222   -0.04002    6.84835
 45 O     2.00454   -0.77614   -1.82998
 46 O    -2.01966   -0.69608   -1.85312
 47 O    -0.00141   -0.08471   -0.15605
 48 O    -0.00001    0.02175    2.02291
 49 Ru    0.00008   -0.02330   -2.42437
 50 Ru   -0.00000    0.00717    1.49438
 51 O    -1.20866   -0.00368   -0.59164
 52 O     1.20868   -0.00368   -0.59169
 53 O    -0.00009    0.00983   -0.17427
 54 O     0.00003    0.01242    0.36168
 55 Ru   -0.00014    0.00503   -0.15727
 56 Ru    0.00027    0.08491    0.37092
 57 O    -0.86267   -0.00427    0.02998
 58 O     0.86286   -0.00424    0.03050
 59 O    -0.00012    0.02807   -0.12397
 60 O     0.00055   -0.04183   -0.14606
 61 Ru    0.00110    0.06136   -0.47811
 62 Ru    0.00151    0.01307    0.00557
 63 O     0.05235   -0.02684    0.00224
 64 O    -0.05313   -0.02694    0.00168
 65 O     0.00130   -0.00275    0.02869
 66 O    -0.00172    0.06997    0.02205
 67 Ru   -0.00124   -0.07306    0.20687
 68 Ru   -0.00750   -0.28200   -0.28299
 69 O     1.04372    1.42397   -0.79460
 70 O    -1.03565    1.40162   -0.78526
 71 O    -0.00092    0.01549   -0.13294
 72 N     0.06479   -0.41311   -0.03264
 73 N    -0.00726    0.29315   -0.07588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.187913    1.692988   22.634627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215244    4.658093   22.492302    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:48:14  -4.52   +inf  -522.884376    3      1      
iter:   2  12:51:50  -3.97  -3.16  -523.179594    3      1      
iter:   3  12:55:27  -4.07  -2.29  -522.876804    3      1      
iter:   4  12:59:05  -4.64  -3.15  -522.868454    3      1      
iter:   5  13:02:42  -5.34  -4.23  -522.868092    2      1      
iter:   6  13:06:20  -5.89  -4.39  -522.867552    2      1      
iter:   7  13:09:57  -6.27  -4.44  -522.867513    2      1      
iter:   8  13:13:34  -6.31  -4.63  -522.868011    2      1      
iter:   9  13:17:12  -6.68  -4.40  -522.867394    2      1      
iter:  10  13:20:49  -6.86  -4.46  -522.867703    2      1      
iter:  11  13:24:26  -7.13  -4.57  -522.867787    2      1      
iter:  12  13:28:04  -7.50  -4.81  -522.867584    2      1      

Converged after 12 iterations.

Dipole moment: (-54.110038, -37.481770, -0.299914) |e|*Ang

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

Kinetic:       +334.173405
Potential:     -496.578719
External:        +0.000000
XC:            -375.674205
Entropy (-ST):   -1.836204
Local:          +16.130037
--------------------------
Free energy:   -523.785687
Extrapolated:  -522.867584

Fermi level: -6.10468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15458    0.13827
  0   340     -6.14479    0.13310
  0   341     -6.12805    0.12404
  0   342     -6.08048    0.09773

  1   339     -6.22776    0.34399
  1   340     -6.18030    0.30246
  1   341     -6.11119    0.22945
  1   342     -6.07641    0.19102



Forces in eV/Ang:
  0 O     0.00001   -0.01646    2.00982
  1 Ru    0.00003    0.00330   -2.40805
  2 Ru   -0.00005   -0.01105    1.47536
  3 O    -1.15316    0.00611   -0.56672
  4 O     1.15313    0.00613   -0.56674
  5 O     0.00000   -0.01115   -0.18080
  6 O    -0.00000   -0.02085    0.36739
  7 Ru   -0.00005   -0.01839   -0.11045
  8 Ru    0.00008   -0.06139    0.29798
  9 O    -0.77933    0.00663    0.05013
 10 O     0.77938    0.00647    0.05009
 11 O    -0.00022   -0.00612   -0.10230
 12 O     0.00083   -0.07175    0.00001
 13 Ru   -0.00224   -0.05430   -0.38287
 14 Ru    0.00114    0.00994    0.04068
 15 O     0.04299    0.00966   -0.00089
 16 O    -0.04264    0.00940   -0.00020
 17 O    -0.00565    0.14728   -1.45873
 18 O    -0.00123   -0.05016    0.02530
 19 Ru    0.01053    0.13872    0.28637
 20 Ru    0.01757    0.16532    4.39331
 21 O     0.48001   -0.60086   -0.49091
 22 O    -0.49200   -0.64462   -0.51517
 23 O    -0.00074    0.04321   -0.18006
 24 O    -0.00000   -0.00482    1.98497
 25 Ru    0.00007    0.02264   -2.40303
 26 Ru    0.00002    0.00357    1.49841
 27 O    -1.20759   -0.00234   -0.59497
 28 O     1.20755   -0.00229   -0.59500
 29 O    -0.00003   -0.00636   -0.26124
 30 O     0.00002    0.00732    0.35903
 31 Ru   -0.00002    0.01466   -0.13853
 32 Ru    0.00000   -0.01418    0.32893
 33 O    -0.84704   -0.00657    0.01443
 34 O     0.84711   -0.00638    0.01458
 35 O    -0.00016   -0.02585   -0.14869
 36 O     0.00034    0.09809    0.03645
 37 Ru   -0.00157   -0.07531   -0.97538
 38 Ru    0.00184   -0.02740    0.04166
 39 O     0.10644    0.02344   -0.02381
 40 O    -0.10598    0.02303   -0.02317
 41 O     0.00378   -0.02319   -1.96812
 42 O    -0.00273   -0.02212    0.02057
 43 Ru    0.01044   -0.01325    0.14620
 44 Ru   -0.02537   -0.01425    6.83390
 45 O     2.02214   -0.78147   -1.84023
 46 O    -2.03499   -0.69735   -1.86300
 47 O    -0.00115   -0.08444   -0.15536
 48 O    -0.00001    0.02181    2.02247
 49 Ru    0.00008   -0.02339   -2.42546
 50 Ru   -0.00001    0.00724    1.49303
 51 O    -1.20810   -0.00366   -0.59194
 52 O     1.20813   -0.00366   -0.59199
 53 O    -0.00009    0.00987   -0.17453
 54 O     0.00003    0.01242    0.36074
 55 Ru   -0.00014    0.00494   -0.15927
 56 Ru    0.00027    0.08490    0.36928
 57 O    -0.86258   -0.00427    0.02970
 58 O     0.86277   -0.00424    0.03023
 59 O    -0.00013    0.02803   -0.12451
 60 O     0.00046   -0.04207   -0.14646
 61 Ru    0.00122    0.06256   -0.47744
 62 Ru    0.00152    0.01292    0.00553
 63 O     0.05265   -0.02677    0.00282
 64 O    -0.05339   -0.02689    0.00224
 65 O     0.00127   -0.00265    0.02997
 66 O    -0.00170    0.06968    0.02178
 67 Ru   -0.00135   -0.07380    0.20927
 68 Ru   -0.00721   -0.28192   -0.28214
 69 O     1.03767    1.41908   -0.78916
 70 O    -1.02852    1.39369   -0.77833
 71 O    -0.00101    0.01536   -0.13193
 72 N     0.05192   -0.36769    0.01191
 73 N    -0.00707    0.26798   -0.07223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.185334    1.716229   22.630842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220477    4.625171   22.490964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:34  -2.84   +inf  -522.865901    3      1      
iter:   2  13:44:11  -3.46  -3.07  -523.323488    3      1      
iter:   3  13:47:47  -3.74  -2.21  -522.852005    3      1      
iter:   4  13:51:25  -4.16  -3.41  -522.853670    3      1      
iter:   5  13:55:02  -4.47  -3.37  -522.849356    3      1      
iter:   6  13:58:38  -4.69  -3.68  -522.847948    2      1      
iter:   7  14:02:15  -4.85  -3.59  -522.848989    2      1      
iter:   8  14:05:52  -4.95  -4.00  -522.848254    2      1      
iter:   9  14:09:27  -5.20  -3.89  -522.850322    2      1      
iter:  10  14:13:05  -5.61  -3.81  -522.849775    3      1      
iter:  11  14:16:43  -5.96  -4.03  -522.849217    3      1      
iter:  12  14:20:20  -6.21  -4.17  -522.848777    2      1      
iter:  13  14:23:57  -6.44  -4.17  -522.849545    2      1      
iter:  14  14:27:33  -6.63  -4.29  -522.848930    2      1      
iter:  15  14:31:11  -6.71  -4.44  -522.849130    2      1      
iter:  16  14:34:48  -6.85  -4.63  -522.849072    2      1      
iter:  17  14:38:24  -6.93  -4.35  -522.849058    2      1      
iter:  18  14:42:01  -7.35  -4.58  -522.848951    2      1      
iter:  19  14:45:36  -7.52  -4.57  -522.849387    2      1      

Converged after 19 iterations.

Dipole moment: (-54.110134, -37.477303, -0.296175) |e|*Ang

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

Kinetic:       +334.555130
Potential:     -496.883237
External:        +0.000000
XC:            -375.732703
Entropy (-ST):   -1.833933
Local:          +16.128390
--------------------------
Free energy:   -523.766353
Extrapolated:  -522.849387

Fermi level: -6.10098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.15063    0.13814
  0   340     -6.13975    0.13238
  0   341     -6.12417    0.12394
  0   342     -6.07760    0.09818

  1   339     -6.22485    0.34460
  1   340     -6.17639    0.30226
  1   341     -6.10736    0.22931
  1   342     -6.07306    0.19141



Forces in eV/Ang:
  0 O    -0.00002   -0.01695    2.01102
  1 Ru    0.00004    0.00353   -2.40540
  2 Ru   -0.00005   -0.01147    1.47451
  3 O    -1.15254    0.00596   -0.56666
  4 O     1.15250    0.00598   -0.56666
  5 O    -0.00003   -0.01162   -0.18027
  6 O    -0.00000   -0.02112    0.36883
  7 Ru   -0.00006   -0.01844   -0.10871
  8 Ru    0.00020   -0.06219    0.29940
  9 O    -0.77930    0.00667    0.05072
 10 O     0.77934    0.00647    0.05059
 11 O    -0.00026   -0.00678   -0.10075
 12 O     0.00080   -0.07417    0.00584
 13 Ru   -0.00251   -0.06446   -0.38300
 14 Ru    0.00109    0.01029    0.04035
 15 O     0.04286    0.00969   -0.00088
 16 O    -0.04242    0.00936   -0.00016
 17 O    -0.00601    0.19439   -1.46309
 18 O    -0.00052   -0.05948    0.02360
 19 Ru    0.01240    0.14052    0.28946
 20 Ru    0.01993    0.06542    4.29179
 21 O     0.45416   -0.57031   -0.47074
 22 O    -0.46772   -0.61866   -0.49670
 23 O     0.00011    0.04394   -0.17418
 24 O    -0.00000   -0.00412    1.98618
 25 Ru    0.00009    0.02253   -2.40033
 26 Ru    0.00003    0.00409    1.49769
 27 O    -1.20679   -0.00233   -0.59491
 28 O     1.20676   -0.00227   -0.59493
 29 O    -0.00004   -0.00553   -0.26106
 30 O     0.00003    0.00771    0.36036
 31 Ru   -0.00001    0.01466   -0.13674
 32 Ru   -0.00002   -0.01328    0.32983
 33 O    -0.84674   -0.00660    0.01461
 34 O     0.84679   -0.00634    0.01476
 35 O    -0.00019   -0.02517   -0.14775
 36 O     0.00029    0.09641    0.03913
 37 Ru   -0.00130   -0.06490   -0.99041
 38 Ru    0.00177   -0.02824    0.04225
 39 O     0.10667    0.02360   -0.02465
 40 O    -0.10598    0.02307   -0.02420
 41 O     0.00551   -0.11644   -1.95424
 42 O    -0.00319   -0.01273    0.02025
 43 Ru    0.00875   -0.00976    0.14853
 44 Ru   -0.03833    0.20439    6.80265
 45 O     2.13507   -0.81625   -1.87798
 46 O    -2.13916   -0.70496   -1.89940
 47 O    -0.00199   -0.08659   -0.14811
 48 O    -0.00002    0.02176    2.02388
 49 Ru    0.00008   -0.02373   -2.42274
 50 Ru   -0.00001    0.00717    1.49219
 51 O    -1.20751   -0.00353   -0.59188
 52 O     1.20755   -0.00354   -0.59193
 53 O    -0.00009    0.00974   -0.17434
 54 O     0.00004    0.01233    0.36214
 55 Ru   -0.00014    0.00489   -0.15771
 56 Ru    0.00028    0.08461    0.36910
 57 O    -0.86260   -0.00437    0.03015
 58 O     0.86279   -0.00435    0.03076
 59 O    -0.00016    0.02811   -0.12483
 60 O     0.00023   -0.04315   -0.14823
 61 Ru    0.00218    0.07731   -0.47492
 62 Ru    0.00157    0.01250    0.00963
 63 O     0.05284   -0.02625    0.00320
 64 O    -0.05334   -0.02646    0.00247
 65 O     0.00107   -0.00218    0.04344
 66 O    -0.00147    0.06808    0.02115
 67 Ru   -0.00440   -0.07469    0.21207
 68 Ru   -0.00581   -0.27672   -0.30495
 69 O     0.99089    1.36730   -0.76859
 70 O    -0.97456    1.32618   -0.75153
 71 O    -0.00095    0.01508   -0.13156
 72 N     0.11090   -0.43179    0.09251
 73 N    -0.05023    0.34818   -0.12188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.183953    1.728240   22.628354    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222619    4.610699   22.490075    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:05:23  -3.43   +inf  -522.973597    3      1      
iter:   2  15:09:02  -2.56  -2.46  -531.705465    4      1      
iter:   3  15:12:39  -2.82  -1.64  -522.882997    4      1      
iter:   4  15:16:15  -3.65  -2.92  -522.855758    3      1      
iter:   5  15:19:50  -4.05  -3.16  -522.843617    3      1      
iter:   6  15:23:28  -4.48  -3.57  -522.842675    3      1      
iter:   7  15:27:05  -4.93  -3.77  -522.841272    3      1      
iter:   8  15:30:41  -5.13  -3.92  -522.839090    2      1      
iter:   9  15:34:18  -5.40  -3.91  -522.839306    2      1      
iter:  10  15:37:54  -5.69  -4.14  -522.840431    2      1      
iter:  11  15:41:31  -6.06  -4.01  -522.839003    2      1      
iter:  12  15:45:09  -6.34  -4.13  -522.840235    2      1      
iter:  13  15:48:44  -6.67  -4.31  -522.839877    2      1      
iter:  14  15:52:21  -6.88  -4.34  -522.839860    2      1      
iter:  15  15:55:59  -7.24  -4.65  -522.839850    2      1      
iter:  16  15:59:36  -7.44  -4.78  -522.839872    2      1      

Converged after 16 iterations.

Dipole moment: (-54.110185, -37.475871, -0.293664) |e|*Ang

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

Kinetic:       +334.771577
Potential:     -497.048634
External:        +0.000000
XC:            -375.771304
Entropy (-ST):   -1.833262
Local:          +16.125120
--------------------------
Free energy:   -523.756503
Extrapolated:  -522.839872

Fermi level: -6.09884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   339     -6.14906    0.13844
  0   340     -6.13738    0.13226
  0   341     -6.12178    0.12380
  0   342     -6.07560    0.09826

  1   339     -6.22338    0.34511
  1   340     -6.17417    0.30218
  1   341     -6.10491    0.22896
  1   342     -6.07070    0.19115



Forces in eV/Ang:
  0 O    -0.00003   -0.01715    2.00967
  1 Ru    0.00005    0.00329   -2.40711
  2 Ru   -0.00005   -0.01161    1.47616
  3 O    -1.15405    0.00582   -0.56617
  4 O     1.15401    0.00584   -0.56617
  5 O    -0.00005   -0.01186   -0.18124
  6 O    -0.00000   -0.02126    0.36840
  7 Ru   -0.00007   -0.01857   -0.11094
  8 Ru    0.00026   -0.06218    0.29755
  9 O    -0.77986    0.00675    0.05091
 10 O     0.77990    0.00653    0.05075
 11 O    -0.00026   -0.00698   -0.10167
 12 O     0.00079   -0.07486    0.00736
 13 Ru   -0.00265   -0.06937   -0.38559
 14 Ru    0.00105    0.01119    0.03936
 15 O     0.04286    0.00943   -0.00047
 16 O    -0.04238    0.00907    0.00024
 17 O    -0.00636    0.22132   -1.46232
 18 O    -0.00041   -0.06271    0.02333
 19 Ru    0.01273    0.14305    0.28622
 20 Ru    0.02347   -0.00433    4.21806
 21 O     0.43751   -0.55197   -0.45624
 22 O    -0.45166   -0.60354   -0.48418
 23 O    -0.00050    0.04313   -0.17434
 24 O    -0.00000   -0.00345    1.98470
 25 Ru    0.00010    0.02291   -2.40208
 26 Ru    0.00003    0.00478    1.49942
 27 O    -1.20826   -0.00219   -0.59440
 28 O     1.20824   -0.00212   -0.59442
 29 O    -0.00004   -0.00492   -0.26224
 30 O     0.00004    0.00797    0.35968
 31 Ru   -0.00001    0.01491   -0.13895
 32 Ru   -0.00003   -0.01299    0.32797
 33 O    -0.84708   -0.00662    0.01482
 34 O     0.84713   -0.00633    0.01498
 35 O    -0.00020   -0.02498   -0.14860
 36 O     0.00028    0.09493    0.03892
 37 Ru   -0.00122   -0.06021   -0.99909
 38 Ru    0.00175   -0.02945    0.04091
 39 O     0.10655    0.02379   -0.02384
 40 O    -0.10579    0.02318   -0.02342
 41 O     0.00677   -0.16246   -1.94699
 42 O    -0.00322   -0.00990    0.02034
 43 Ru    0.00874   -0.00818    0.13836
 44 Ru   -0.04611    0.31474    6.78087
 45 O     2.19726   -0.82983   -1.91104
 46 O    -2.19866   -0.70308   -1.93212
 47 O    -0.00127   -0.08620   -0.14912
 48 O    -0.00003    0.02134    2.02241
 49 Ru    0.00008   -0.02398   -2.42506
 50 Ru   -0.00002    0.00665    1.49388
 51 O    -1.20898   -0.00353   -0.59131
 52 O     1.20903   -0.00354   -0.59137
 53 O    -0.00010    0.00950   -0.17542
 54 O     0.00004    0.01222    0.36140
 55 Ru   -0.00014    0.00472   -0.16018
 56 Ru    0.00028    0.08426    0.36642
 57 O    -0.86321   -0.00448    0.03030
 58 O     0.86340   -0.00446    0.03094
 59 O    -0.00016    0.02816   -0.12623
 60 O     0.00017   -0.04349   -0.14881
 61 Ru    0.00256    0.08320   -0.47663
 62 Ru    0.00156    0.01230    0.00957
 63 O     0.05290   -0.02573    0.00336
 64 O    -0.05337   -0.02596    0.00262
 65 O     0.00102   -0.00147    0.04513
 66 O    -0.00143    0.06770    0.02019
 67 Ru   -0.00484   -0.07701    0.20856
 68 Ru   -0.00539   -0.27539   -0.30679
 69 O     0.96491    1.34064   -0.75320
 70 O    -0.94619    1.29188   -0.73232
 71 O    -0.00091    0.01520   -0.13280
 72 N     0.11617   -0.41525    0.18844
 73 N    -0.03958    0.38717   -0.08232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207538    1.567550   16.465209    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207604    0.017366   17.720320    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000150    1.571614   17.767542    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239791    0.002380   17.745911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175428    0.002368   17.746252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207979    1.568384   19.004591    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000751    1.568340   19.724615    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000114   -0.010680   21.060024    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.207439    1.574212   20.976380    ( 0.0000,  0.0000,  0.0000)
  21 O      4.430679   -0.028607   21.005316    ( 0.0000,  0.0000,  0.0000)
  22 O      1.984474   -0.029257   21.005014    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000094    1.570384   22.145691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207581    4.694702   16.459464    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207587    3.118831   17.719562    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000105    4.711131   17.763196    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240668    3.138831   17.749902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174499    3.138858   17.750131    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207533    4.709938   18.922574    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000671    4.717747   19.725172    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000140    3.154615   21.059025    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207873    4.714389   20.800767    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434752    3.172441   20.998404    ( 0.0000,  0.0000,  0.0000)
  46 O      1.980380    3.172901   20.998145    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000846    4.718037   22.178290    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207636    7.868112   16.459507    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207589    6.280120   17.683486    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000135    7.851133   17.763879    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241497    6.280564   17.738304    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173672    6.280597   17.738495    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207585    7.853354   18.927130    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000662    7.850484   19.723276    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000474    6.278053   21.070956    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207905    7.848693   20.807229    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423815    6.279958   20.988519    ( 0.0000,  0.0000,  0.0000)
  70 O      1.992082    6.279981   20.988641    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000147    7.842342   22.168802    ( 0.0000,  0.0000,  0.0000)
  72 N      3.181154    1.761337   22.623040    ( 0.0000,  0.0000,  0.0000)
  73 N      3.228991    4.571254   22.488214    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:08:49  -2.61   +inf  -522.827342    3      1      
iter:   2  16:12:27  -3.10  -2.82  -524.517394    3      1      
iter:   3  16:16:04  -3.35  -2.00  -522.819737    3      1      
iter:   4  16:19:41  -3.93  -3.23  -522.817501    3      1      
iter:   5  16:23:19  -4.31  -3.27  -522.814777    3      1      
iter:   6  16:26:53  -4.48  -3.44  -522.810990    3      1      
iter:   7  16:30:30  -4.57  -3.47  -522.813221    3      1      
