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

User:   hao@node493.cluster
Date:   Thu Feb 10 11:26:35 2022
Arch:   x86_64
Pid:    43145
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: -3063189.771521

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: 105.75 MiB
  Calculator: 849.35 MiB
    Density: 19.30 MiB
      Arrays: 4.17 MiB
      Localized functions: 13.56 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.63 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 826.42 MiB
      Arrays psit_nG: 661.41 MiB
      Eigensolver: 160.91 MiB
      Projections: 2.22 MiB
      Projectors: 1.88 MiB

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

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 421
Bands to converge: occupied states only
Number of valence electrons: 694

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                  O               
                                  
                  N               
            O                     
                O                 
          ORu   O   RuO           
            O   N Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250871    1.269429   24.042883    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222479    1.475369   22.901132    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209230    4.950762   25.642148    ( 0.0000,  0.0000,  0.0000)
  75 N      3.204445    4.391186   24.637355    ( 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  11:32:18  +0.81   +inf  -656.249918    4      1      
iter:   2  11:36:42  -0.05  -1.02  -660.982095    4      1      
iter:   3  11:41:07  -0.29  -0.99  -756.234459    5      1      
iter:   4  11:45:32  -0.26  -0.94  -595.666353    38     1      
iter:   5  11:49:57  -0.06  -1.17  -590.022315    36     1      
iter:   6  11:54:21  -0.69  -1.27  -549.183877    35     1      
iter:   7  11:58:46  -1.24  -1.44  -546.432682    3      1      
iter:   8  12:03:11  -1.48  -1.45  -551.268401    36     1      
iter:   9  12:07:37  -1.96  -1.38  -545.102425    4      1      
iter:  10  12:12:03  -2.07  -1.45  -541.859805    37     1      
iter:  11  12:16:28  -1.75  -1.50  -542.157694    35     1      
iter:  12  12:20:51  -2.28  -1.50  -540.088825    29     1      
iter:  13  12:25:17  -2.45  -1.56  -540.207157    4      1      
iter:  14  12:29:42  -2.04  -1.54  -545.768129    37     1      
iter:  15  12:34:06  -1.75  -1.49  -540.866198    36     1      
iter:  16  12:38:31  -1.98  -1.65  -539.509851    33     1      
iter:  17  12:42:55  -2.12  -1.81  -539.319829    4      1      
iter:  18  12:47:19  -2.42  -1.93  -539.041968    3      1      
iter:  19  12:51:43  -2.46  -1.97  -539.632188    4      1      
iter:  20  12:56:08  -2.63  -2.03  -538.980134    3      1      
iter:  21  13:00:32  -2.99  -2.25  -539.136469    4      1      
iter:  22  13:04:56  -2.87  -2.17  -538.667366    3      1      
iter:  23  13:09:21  -3.31  -2.42  -538.540413    2      1      
iter:  24  13:13:45  -3.45  -2.58  -538.501411    3      1      
iter:  25  13:18:10  -4.13  -2.63  -538.565703    2      1      
iter:  26  13:22:34  -3.85  -2.59  -538.684183    3      1      
iter:  27  13:26:59  -3.81  -2.43  -538.511348    3      1      
iter:  28  13:31:24  -4.00  -2.84  -538.519089    3      1      
iter:  29  13:35:47  -4.59  -2.85  -538.507156    2      1      
iter:  30  13:40:12  -4.40  -2.96  -538.513971    2      1      
iter:  31  13:44:36  -4.38  -2.97  -538.497628    2      1      
iter:  32  13:49:00  -5.36  -3.09  -538.503992    2      1      
iter:  33  13:53:24  -5.38  -3.15  -538.509863    2      1      
iter:  34  13:57:48  -5.00  -3.12  -538.498457    3      1      
iter:  35  14:02:12  -4.95  -3.22  -538.498939    2      1      
iter:  36  14:06:36  -5.00  -3.30  -538.506475    2      1      
iter:  37  14:11:02  -5.37  -3.56  -538.498489    2      1      
iter:  38  14:15:27  -5.88  -3.45  -538.499824    2      1      
iter:  39  14:19:51  -5.99  -3.68  -538.499711    2      1      
iter:  40  14:24:15  -6.02  -3.60  -538.502876    2      1      
iter:  41  14:28:39  -6.39  -4.02  -538.501703    2      1      
iter:  42  14:33:03  -6.37  -4.06  -538.501782    2      1      
iter:  43  14:37:26  -6.72  -4.22  -538.502217    2      1      
iter:  44  14:41:44  -6.67  -4.26  -538.502724    2      1      
iter:  45  14:46:03  -7.14  -4.48  -538.501835    2      1      
iter:  46  14:50:21  -7.18  -4.31  -538.502161    2      1      
iter:  47  14:54:39  -7.45  -4.46  -538.502554    2      1      

Converged after 47 iterations.

Dipole moment: (-54.525657, -38.734822, 0.802030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +341.856923
Potential:     -509.669049
External:        +0.000000
XC:            -386.765534
Entropy (-ST):   -2.023647
Local:          +17.086930
--------------------------
Free energy:   -539.514377
Extrapolated:  -538.502554

Fermi level: -5.12397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15178    0.12647
  0   346     -5.10672    0.10156
  0   347     -5.09791    0.09672
  0   348     -5.08973    0.09227

  1   345     -5.18253    0.28549
  1   346     -5.16601    0.26826
  1   347     -5.09879    0.19440
  1   348     -5.06800    0.16161



Forces in eV/Ang:
  0 O    -0.00016   -0.01235    1.98696
  1 Ru    0.00019   -0.01590   -2.36061
  2 Ru   -0.00005   -0.01105    1.48277
  3 O    -1.15364    0.00546   -0.57452
  4 O     1.15359    0.00545   -0.57447
  5 O    -0.00016   -0.02548   -0.18787
  6 O     0.00003   -0.02112    0.37709
  7 Ru    0.00047   -0.02107   -0.17560
  8 Ru    0.00040    0.01600    0.22327
  9 O    -0.79648   -0.00296    0.08481
 10 O     0.79636   -0.00287    0.08466
 11 O    -0.00072   -0.00926   -0.22108
 12 O     0.00004    0.06687    0.01842
 13 Ru    0.00388   -0.31050    0.06925
 14 Ru    0.00051   -0.00148   -0.01253
 15 O     0.00910    0.01050    0.00065
 16 O    -0.00767    0.01002   -0.00006
 17 O    -0.00016    0.11217    0.17651
 18 O    -0.00134    0.03251    0.03320
 19 Ru    0.00297   -0.26523   -0.14244
 20 Ru   -0.00382   -0.29577   -0.54826
 21 O     0.39218   -0.39334    0.09741
 22 O    -0.39475   -0.38254    0.10410
 23 O     0.00078    0.01250    0.35360
 24 O    -0.00002   -0.00562    1.96023
 25 Ru    0.00021    0.02760   -2.39275
 26 Ru   -0.00005    0.00254    1.51692
 27 O    -1.21058   -0.00661   -0.60108
 28 O     1.21051   -0.00662   -0.60104
 29 O    -0.00009    0.00506   -0.23815
 30 O    -0.00003    0.00513    0.36547
 31 Ru    0.00042    0.04550   -0.19829
 32 Ru    0.00013   -0.05246    0.31336
 33 O    -0.84581    0.00194    0.01444
 34 O     0.84570    0.00196    0.01433
 35 O    -0.00071   -0.03948   -0.24438
 36 O    -0.00038   -0.11989   -0.00151
 37 Ru    0.00427    0.11696    0.20304
 38 Ru   -0.00025    0.01799    0.01109
 39 O    -0.00139   -0.00512    0.00993
 40 O     0.00275   -0.00462    0.00991
 41 O    -0.00097   -0.01088   -0.01377
 42 O     0.00116    0.06282    0.00857
 43 Ru    0.00122    0.26528   -0.12238
 44 Ru    0.00660   -0.13661   -1.30385
 45 O     0.29557    0.69154    0.36764
 46 O    -0.29400    0.67801    0.37378
 47 O     0.00128   -0.06672    0.11205
 48 O    -0.00000    0.02364    1.98079
 49 Ru   -0.00013   -0.01233   -2.38492
 50 Ru   -0.00003    0.00800    1.49394
 51 O    -1.21047    0.00139   -0.59557
 52 O     1.21052    0.00139   -0.59557
 53 O    -0.00007    0.02149   -0.23435
 54 O    -0.00004    0.01006    0.37432
 55 Ru    0.00047   -0.01437   -0.20584
 56 Ru    0.00012    0.00226    0.31113
 57 O    -0.86122   -0.01321    0.02256
 58 O     0.86115   -0.01328    0.02222
 59 O    -0.00074    0.01626   -0.21940
 60 O    -0.00063    0.07743   -0.06847
 61 Ru    0.00162    0.14604    0.05679
 62 Ru    0.00049   -0.01446    0.03552
 63 O     0.01393    0.00196    0.00921
 64 O    -0.01234    0.00166    0.00909
 65 O     0.00028    0.02521    0.01283
 66 O     0.00113   -0.06724    0.00319
 67 Ru   -0.00090    0.04722   -0.13154
 68 Ru    0.00010    0.15128   -0.13615
 69 O    -0.20642   -0.24776    0.29606
 70 O     0.21063   -0.25088    0.29726
 71 O     0.00230    0.06234    0.10263
 72 O     0.01277   -0.12512    0.71281
 73 N    -0.02287    0.13469   -0.80649
 74 O    -0.00288   -0.03197   -0.09232
 75 N     0.01401    0.02975    0.12462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.251063    1.267624   24.053066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222155    1.477289   22.889610    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209148    4.949934   25.641198    ( 0.0000,  0.0000,  0.0000)
  75 N      3.204518    4.391361   24.639478    ( 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  16:01:44  -2.73   +inf  -538.854784    3      1      
iter:   2  16:06:08  -2.24  -2.24  -557.077202    4      1      
iter:   3  16:10:39  -2.26  -1.51  -540.304911    3      1      
iter:   4  16:15:03  -2.99  -1.94  -539.082244    4      1      
iter:   5  16:19:27  -3.36  -2.31  -538.791650    3      1      
iter:   6  16:23:52  -3.82  -2.57  -538.588047    3      1      
iter:   7  16:28:17  -3.57  -2.93  -538.591785    3      1      
iter:   8  16:32:41  -3.77  -2.47  -538.603584    3      1      
iter:   9  16:37:04  -3.86  -2.73  -538.586799    3      1      
iter:  10  16:41:28  -3.99  -2.43  -538.513912    3      1      
iter:  11  16:45:52  -4.42  -3.33  -538.507678    2      1      
iter:  12  16:50:15  -4.87  -3.38  -538.499574    3      1      
iter:  13  16:54:39  -5.20  -3.38  -538.498499    2      1      
iter:  14  16:59:03  -4.77  -3.21  -538.494796    2      1      
iter:  15  17:03:27  -4.55  -3.63  -538.500427    2      1      
iter:  16  17:07:50  -4.76  -3.56  -538.496192    2      1      
iter:  17  17:12:14  -4.93  -3.67  -538.505314    2      1      
iter:  18  17:16:38  -5.58  -3.56  -538.498109    2      1      
iter:  19  17:21:01  -5.59  -4.08  -538.496232    2      1      
iter:  20  17:25:24  -6.09  -3.78  -538.498243    2      1      
iter:  21  17:29:49  -6.26  -4.26  -538.498221    2      1      
iter:  22  17:34:14  -6.32  -4.28  -538.497972    2      1      
iter:  23  17:38:37  -6.59  -4.13  -538.497695    2      1      
iter:  24  17:43:02  -6.75  -4.09  -538.498958    2      1      
iter:  25  17:47:28  -6.69  -4.33  -538.499459    2      1      
iter:  26  17:51:52  -7.07  -4.41  -538.498517    2      1      
iter:  27  17:56:16  -6.93  -4.43  -538.498714    2      1      
iter:  28  18:00:41  -7.22  -4.64  -538.499303    2      1      
iter:  29  18:05:01  -7.49  -4.62  -538.499302    2      1      

Converged after 29 iterations.

Dipole moment: (-54.527284, -38.687953, 0.785954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +340.231075
Potential:     -508.364735
External:        +0.000000
XC:            -386.442465
Entropy (-ST):   -2.021260
Local:          +17.087454
--------------------------
Free energy:   -539.509932
Extrapolated:  -538.499302

Fermi level: -5.13704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.16551    0.12682
  0   346     -5.11995    0.10164
  0   347     -5.11016    0.09627
  0   348     -5.10282    0.09229

  1   345     -5.19608    0.28598
  1   346     -5.17941    0.26861
  1   347     -5.11216    0.19473
  1   348     -5.08126    0.16180



Forces in eV/Ang:
  0 O    -0.00016   -0.01243    1.98836
  1 Ru    0.00019   -0.01623   -2.35573
  2 Ru   -0.00005   -0.01106    1.48986
  3 O    -1.15465    0.00544   -0.57238
  4 O     1.15460    0.00543   -0.57233
  5 O    -0.00016   -0.02555   -0.18660
  6 O     0.00003   -0.02110    0.37689
  7 Ru    0.00047   -0.02137   -0.17581
  8 Ru    0.00041    0.01618    0.22338
  9 O    -0.79518   -0.00285    0.08403
 10 O     0.79505   -0.00276    0.08387
 11 O    -0.00072   -0.00928   -0.22015
 12 O     0.00004    0.06640    0.01806
 13 Ru    0.00396   -0.30534    0.06549
 14 Ru    0.00049   -0.00153   -0.01228
 15 O     0.01012    0.01082    0.00057
 16 O    -0.00868    0.01032   -0.00017
 17 O    -0.00016    0.10683    0.15705
 18 O    -0.00132    0.03248    0.03216
 19 Ru    0.00266   -0.25635   -0.11769
 20 Ru   -0.00619   -0.27934   -0.74082
 21 O     0.39177   -0.39477    0.08319
 22 O    -0.39424   -0.38386    0.09002
 23 O     0.00128    0.01297    0.32878
 24 O    -0.00002   -0.00547    1.96148
 25 Ru    0.00022    0.02790   -2.38788
 26 Ru   -0.00005    0.00275    1.52407
 27 O    -1.21158   -0.00660   -0.59896
 28 O     1.21151   -0.00661   -0.59893
 29 O    -0.00009    0.00520   -0.23601
 30 O    -0.00003    0.00524    0.36509
 31 Ru    0.00042    0.04579   -0.19849
 32 Ru    0.00013   -0.05221    0.31412
 33 O    -0.84452    0.00187    0.01366
 34 O     0.84442    0.00189    0.01356
 35 O    -0.00071   -0.03968   -0.24363
 36 O    -0.00039   -0.11798   -0.00252
 37 Ru    0.00437    0.11533    0.19860
 38 Ru   -0.00024    0.01793    0.01197
 39 O    -0.00034   -0.00541    0.00979
 40 O     0.00170   -0.00488    0.00973
 41 O    -0.00097   -0.00948   -0.01270
 42 O     0.00119    0.06194    0.00500
 43 Ru    0.00099    0.25223   -0.10180
 44 Ru    0.00665   -0.13389   -1.30777
 45 O     0.29056    0.69321    0.35510
 46 O    -0.28884    0.67947    0.36141
 47 O     0.00134   -0.06683    0.11106
 48 O    -0.00000    0.02358    1.98205
 49 Ru   -0.00013   -0.01234   -2.38051
 50 Ru   -0.00003    0.00779    1.50106
 51 O    -1.21159    0.00141   -0.59340
 52 O     1.21165    0.00141   -0.59340
 53 O    -0.00007    0.02143   -0.23217
 54 O    -0.00004    0.00995    0.37391
 55 Ru    0.00047   -0.01436   -0.20627
 56 Ru    0.00011    0.00186    0.31194
 57 O    -0.86011   -0.01326    0.02170
 58 O     0.86004   -0.01332    0.02136
 59 O    -0.00074    0.01648   -0.21859
 60 O    -0.00065    0.07526   -0.06901
 61 Ru    0.00163    0.14563    0.05634
 62 Ru    0.00049   -0.01436    0.03640
 63 O     0.01486    0.00198    0.00970
 64 O    -0.01327    0.00168    0.00959
 65 O     0.00029    0.02290    0.01555
 66 O     0.00115   -0.06603   -0.00035
 67 Ru   -0.00098    0.04932   -0.12056
 68 Ru    0.00017    0.15435   -0.13740
 69 O    -0.20870   -0.24871    0.29592
 70 O     0.21294   -0.25184    0.29711
 71 O     0.00239    0.06227    0.09426
 72 O    -0.02245    0.18436   -1.01657
 73 N     0.03142   -0.17003    1.12938
 74 O    -0.00240    0.07002    0.10530
 75 N     0.01853   -0.07588   -0.10565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250967    1.268424   24.048619    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222294    1.476564   22.894529    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209105    4.950031   25.641864    ( 0.0000,  0.0000,  0.0000)
  75 N      3.204555    4.390842   24.639299    ( 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  18:15:38  -3.50   +inf  -538.569817    3      1      
iter:   2  18:20:02  -2.85  -2.55  -543.387744    3      1      
iter:   3  18:24:27  -2.99  -1.77  -538.612011    3      1      
iter:   4  18:28:52  -3.73  -2.52  -538.567924    3      1      
iter:   5  18:33:15  -4.25  -2.85  -538.554794    3      1      
iter:   6  18:37:39  -4.39  -2.88  -538.501332    2      1      
iter:   7  18:42:05  -4.73  -3.11  -538.499472    3      1      
iter:   8  18:46:30  -5.01  -3.25  -538.507340    2      1      
iter:   9  18:50:56  -5.39  -3.80  -538.504271    2      1      
iter:  10  18:55:23  -5.48  -3.70  -538.507438    2      1      
iter:  11  18:59:47  -5.51  -3.90  -538.502999    2      1      
iter:  12  19:04:12  -5.23  -3.39  -538.510898    2      1      
iter:  13  19:08:37  -5.87  -3.69  -538.509560    2      1      
iter:  14  19:13:04  -5.77  -3.69  -538.509664    2      1      
iter:  15  19:17:30  -5.68  -3.75  -538.508616    2      1      
iter:  16  19:21:55  -5.77  -3.87  -538.506617    2      1      
iter:  17  19:26:22  -6.13  -4.34  -538.506886    2      1      
iter:  18  19:30:48  -6.33  -4.19  -538.504340    2      1      
iter:  19  19:35:14  -6.71  -3.99  -538.506546    2      1      
iter:  20  19:39:40  -7.25  -4.16  -538.505723    2      1      
iter:  21  19:44:07  -7.74  -4.85  -538.505977    2      1      

Converged after 21 iterations.

Dipole moment: (-54.526701, -38.706881, 0.794083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +340.841133
Potential:     -508.850516
External:        +0.000000
XC:            -386.598022
Entropy (-ST):   -2.022219
Local:          +17.112538
--------------------------
Free energy:   -539.517086
Extrapolated:  -538.505977

Fermi level: -5.12997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15820    0.12670
  0   346     -5.11283    0.10162
  0   347     -5.10351    0.09650
  0   348     -5.09575    0.09229

  1   345     -5.18876    0.28573
  1   346     -5.17222    0.26849
  1   347     -5.10496    0.19458
  1   348     -5.07413    0.16175



Forces in eV/Ang:
  0 O    -0.00016   -0.01240    1.98671
  1 Ru    0.00019   -0.01616   -2.35696
  2 Ru   -0.00005   -0.01101    1.49107
  3 O    -1.15603    0.00543   -0.57230
  4 O     1.15598    0.00542   -0.57225
  5 O    -0.00016   -0.02551   -0.18714
  6 O     0.00003   -0.02111    0.37684
  7 Ru    0.00047   -0.02128   -0.17689
  8 Ru    0.00040    0.01610    0.22247
  9 O    -0.79560   -0.00289    0.08374
 10 O     0.79548   -0.00280    0.08359
 11 O    -0.00072   -0.00931   -0.22072
 12 O     0.00004    0.06655    0.01779
 13 Ru    0.00393   -0.30712    0.06744
 14 Ru    0.00050   -0.00162   -0.01232
 15 O     0.01005    0.01076    0.00063
 16 O    -0.00861    0.01026   -0.00010
 17 O    -0.00018    0.10884    0.16643
 18 O    -0.00135    0.03250    0.03246
 19 Ru    0.00282   -0.25944   -0.12675
 20 Ru   -0.00535   -0.28466   -0.63026
 21 O     0.39076   -0.39339    0.09291
 22 O    -0.39326   -0.38261    0.09969
 23 O     0.00109    0.01229    0.34040
 24 O    -0.00002   -0.00546    1.95987
 25 Ru    0.00022    0.02788   -2.38914
 26 Ru   -0.00005    0.00272    1.52524
 27 O    -1.21295   -0.00657   -0.59887
 28 O     1.21288   -0.00658   -0.59884
 29 O    -0.00009    0.00519   -0.23696
 30 O    -0.00003    0.00520    0.36510
 31 Ru    0.00042    0.04570   -0.19962
 32 Ru    0.00013   -0.05231    0.31294
 33 O    -0.84493    0.00190    0.01335
 34 O     0.84482    0.00192    0.01325
 35 O    -0.00071   -0.03964   -0.24413
 36 O    -0.00039   -0.11905   -0.00224
 37 Ru    0.00433    0.11555    0.20066
 38 Ru   -0.00024    0.01800    0.01157
 39 O    -0.00048   -0.00538    0.00978
 40 O     0.00185   -0.00486    0.00974
 41 O    -0.00097   -0.00985   -0.01491
 42 O     0.00117    0.06240    0.00622
 43 Ru    0.00110    0.25677   -0.10874
 44 Ru    0.00663   -0.13562   -1.30633
 45 O     0.29229    0.69210    0.36310
 46 O    -0.29063    0.67854    0.36931
 47 O     0.00128   -0.06777    0.11264
 48 O    -0.00000    0.02354    1.98044
 49 Ru   -0.00013   -0.01239   -2.38168
 50 Ru   -0.00003    0.00777    1.50223
 51 O    -1.21297    0.00138   -0.59330
 52 O     1.21303    0.00139   -0.59330
 53 O    -0.00007    0.02139   -0.23308
 54 O    -0.00004    0.00998    0.37395
 55 Ru    0.00047   -0.01436   -0.20733
 56 Ru    0.00012    0.00202    0.31075
 57 O    -0.86048   -0.01324    0.02143
 58 O     0.86041   -0.01331    0.02109
 59 O    -0.00074    0.01647   -0.21909
 60 O    -0.00064    0.07650   -0.06897
 61 Ru    0.00162    0.14604    0.05618
 62 Ru    0.00049   -0.01434    0.03612
 63 O     0.01494    0.00197    0.00944
 64 O    -0.01335    0.00167    0.00933
 65 O     0.00028    0.02374    0.01294
 66 O     0.00114   -0.06661    0.00071
 67 Ru   -0.00094    0.04869   -0.12448
 68 Ru    0.00014    0.15318   -0.13953
 69 O    -0.20773   -0.24817    0.29670
 70 O     0.21196   -0.25130    0.29789
 71 O     0.00231    0.06374    0.09893
 72 O    -0.00777    0.05953   -0.31487
 73 N     0.00887   -0.05497    0.31913
 74 O    -0.00261    0.03798    0.04970
 75 N     0.01878   -0.04749   -0.04588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250843    1.269482   24.042798    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222468    1.475541   22.900600    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209013    4.950114   25.643222    ( 0.0000,  0.0000,  0.0000)
  75 N      3.204632    4.389765   24.638954    ( 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  20:36:53  -3.31   +inf  -538.541911    3      1      
iter:   2  20:41:20  -3.85  -2.99  -538.548732    3      1      
iter:   3  20:45:46  -3.75  -2.83  -538.786033    3      1      
iter:   4  20:50:13  -4.13  -2.25  -538.581352    2      1      
iter:   5  20:54:40  -3.87  -2.64  -538.634554    3      1      
iter:   6  20:59:06  -4.07  -2.58  -538.501660    3      1      
iter:   7  21:03:31  -4.85  -3.10  -538.501187    2      1      
iter:   8  21:07:56  -5.26  -3.57  -538.500326    2      1      
iter:   9  21:12:20  -5.38  -3.40  -538.498984    2      1      
iter:  10  21:16:44  -5.25  -3.33  -538.500763    2      1      
iter:  11  21:21:10  -4.90  -3.28  -538.521902    2      1      
iter:  12  21:25:34  -5.32  -3.15  -538.512047    2      1      
iter:  13  21:29:58  -5.89  -3.36  -538.506333    2      1      
iter:  14  21:34:23  -5.85  -3.72  -538.504641    2      1      
iter:  15  21:38:48  -6.02  -3.76  -538.503059    2      1      
iter:  16  21:43:12  -5.99  -3.72  -538.507141    2      1      
iter:  17  21:47:38  -5.64  -3.70  -538.507642    2      1      
iter:  18  21:52:04  -5.71  -3.63  -538.501775    2      1      
iter:  19  21:56:29  -5.78  -4.03  -538.503512    2      1      
iter:  20  22:00:55  -6.16  -4.43  -538.504290    2      1      
iter:  21  22:05:21  -6.68  -4.13  -538.503212    2      1      
iter:  22  22:09:46  -6.94  -4.27  -538.503960    2      1      
iter:  23  22:14:10  -7.27  -4.18  -538.502970    2      1      
iter:  24  22:18:33  -7.46  -4.83  -538.503230    2      1      

Converged after 24 iterations.

Dipole moment: (-54.525848, -38.733646, 0.801607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +341.647632
Potential:     -509.475817
External:        +0.000000
XC:            -386.779359
Entropy (-ST):   -2.023197
Local:          +17.115912
--------------------------
Free energy:   -539.514828
Extrapolated:  -538.503230

Fermi level: -5.12333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15125    0.12652
  0   346     -5.10623    0.10164
  0   347     -5.09718    0.09667
  0   348     -5.08916    0.09231

  1   345     -5.18200    0.28560
  1   346     -5.16543    0.26833
  1   347     -5.09830    0.19455
  1   348     -5.06736    0.16161



Forces in eV/Ang:
  0 O    -0.00016   -0.01226    1.98681
  1 Ru    0.00019   -0.01611   -2.35690
  2 Ru   -0.00005   -0.01084    1.49055
  3 O    -1.15494    0.00540   -0.57280
  4 O     1.15488    0.00539   -0.57276
  5 O    -0.00016   -0.02538   -0.18659
  6 O     0.00003   -0.02108    0.37654
  7 Ru    0.00047   -0.02122   -0.17690
  8 Ru    0.00040    0.01617    0.22249
  9 O    -0.79537   -0.00296    0.08381
 10 O     0.79524   -0.00287    0.08365
 11 O    -0.00072   -0.00925   -0.22037
 12 O     0.00004    0.06685    0.01760
 13 Ru    0.00388   -0.30954    0.06953
 14 Ru    0.00050   -0.00132   -0.01228
 15 O     0.00987    0.01064    0.00045
 16 O    -0.00843    0.01016   -0.00026
 17 O    -0.00018    0.11167    0.17519
 18 O    -0.00136    0.03272    0.03189
 19 Ru    0.00299   -0.26422   -0.13879
 20 Ru   -0.00407   -0.29291   -0.53158
 21 O     0.39051   -0.39324    0.10099
 22 O    -0.39306   -0.38252    0.10771
 23 O     0.00084    0.01229    0.35433
 24 O    -0.00002   -0.00538    1.95997
 25 Ru    0.00021    0.02801   -2.38928
 26 Ru   -0.00005    0.00275    1.52474
 27 O    -1.21184   -0.00647   -0.59936
 28 O     1.21177   -0.00648   -0.59932
 29 O    -0.00009    0.00523   -0.23688
 30 O    -0.00003    0.00515    0.36477
 31 Ru    0.00042    0.04583   -0.19959
 32 Ru    0.00013   -0.05231    0.31258
 33 O    -0.84467    0.00201    0.01343
 34 O     0.84456    0.00204    0.01333
 35 O    -0.00071   -0.03953   -0.24351
 36 O    -0.00038   -0.12006   -0.00199
 37 Ru    0.00428    0.11651    0.20301
 38 Ru   -0.00024    0.01814    0.01153
 39 O    -0.00066   -0.00514    0.00969
 40 O     0.00203   -0.00463    0.00966
 41 O    -0.00097   -0.01008   -0.01524
 42 O     0.00116    0.06353    0.00664
 43 Ru    0.00122    0.26435   -0.11724
 44 Ru    0.00660   -0.13674   -1.30625
 45 O     0.29477    0.69180    0.37010
 46 O    -0.29321    0.67836    0.37623
 47 O     0.00125   -0.06742    0.11427
 48 O    -0.00000    0.02332    1.98059
 49 Ru   -0.00013   -0.01255   -2.38177
 50 Ru   -0.00003    0.00756    1.50168
 51 O    -1.21185    0.00131   -0.59381
 52 O     1.21190    0.00132   -0.59381
 53 O    -0.00007    0.02123   -0.23299
 54 O    -0.00004    0.01002    0.37369
 55 Ru    0.00047   -0.01455   -0.20722
 56 Ru    0.00012    0.00193    0.31039
 57 O    -0.86022   -0.01330    0.02155
 58 O     0.86015   -0.01336    0.02121
 59 O    -0.00074    0.01628   -0.21859
 60 O    -0.00063    0.07771   -0.06901
 61 Ru    0.00161    0.14572    0.05723
 62 Ru    0.00049   -0.01477    0.03591
 63 O     0.01487    0.00186    0.00935
 64 O    -0.01327    0.00156    0.00924
 65 O     0.00028    0.02436    0.01154
 66 O     0.00112   -0.06815    0.00100
 67 Ru   -0.00090    0.04695   -0.12797
 68 Ru    0.00010    0.15068   -0.14074
 69 O    -0.20695   -0.24777    0.29708
 70 O     0.21118   -0.25090    0.29829
 71 O     0.00226    0.06336    0.10446
 72 O     0.01228   -0.12057    0.69871
 73 N    -0.02270    0.12945   -0.79740
 74 O    -0.00326   -0.04194   -0.08969
 75 N     0.01892    0.02558    0.09441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250764    1.270103   24.039526    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222557    1.475005   22.903634    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208861    4.949824   25.644560    ( 0.0000,  0.0000,  0.0000)
  75 N      3.204772    4.388467   24.639240    ( 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  22:58:39  -3.80   +inf  -538.497305    3      1      
iter:   2  23:03:04  -3.52  -2.84  -539.830659    3      1      
iter:   3  23:07:30  -3.18  -2.06  -539.169972    3      1      
iter:   4  23:11:54  -3.57  -2.10  -538.559622    3      1      
iter:   5  23:16:18  -4.01  -2.84  -538.525646    2      1      
iter:   6  23:20:43  -4.42  -3.09  -538.493783    3      1      
iter:   7  23:25:08  -4.78  -2.93  -538.485262    3      1      
iter:   8  23:29:31  -5.30  -3.21  -538.492577    2      1      
iter:   9  23:33:56  -5.48  -3.65  -538.495736    2      1      
iter:  10  23:38:21  -5.63  -3.94  -538.498779    2      1      
iter:  11  23:42:45  -6.06  -3.83  -538.492725    2      1      
iter:  12  23:47:10  -5.76  -3.63  -538.497431    2      1      
iter:  13  23:51:35  -5.84  -4.07  -538.498228    2      1      
iter:  14  23:56:00  -5.80  -3.87  -538.503312    2      1      
iter:  15  00:00:25  -5.83  -3.45  -538.496408    2      1      
iter:  16  00:04:50  -5.88  -4.43  -538.496870    2      1      
iter:  17  00:09:14  -6.21  -4.29  -538.496985    2      1      
iter:  18  00:13:38  -6.61  -4.19  -538.496552    2      1      
iter:  19  00:18:03  -7.25  -4.35  -538.496159    2      1      
iter:  20  00:22:29  -7.48  -4.70  -538.496288    2      1      

Converged after 20 iterations.

Dipole moment: (-54.525450, -38.748586, 0.804348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +342.098441
Potential:     -509.820790
External:        +0.000000
XC:            -386.873682
Entropy (-ST):   -2.023429
Local:          +17.111458
--------------------------
Free energy:   -539.508003
Extrapolated:  -538.496288

Fermi level: -5.12069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.14850    0.12646
  0   346     -5.10367    0.10168
  0   347     -5.09463    0.09671
  0   348     -5.08657    0.09234

  1   345     -5.17938    0.28563
  1   346     -5.16272    0.26825
  1   347     -5.09576    0.19466
  1   348     -5.06465    0.16153



Forces in eV/Ang:
  0 O    -0.00016   -0.01240    1.98708
  1 Ru    0.00019   -0.01607   -2.35594
  2 Ru   -0.00005   -0.01097    1.49075
  3 O    -1.15514    0.00538   -0.57227
  4 O     1.15509    0.00537   -0.57223
  5 O    -0.00016   -0.02549   -0.18628
  6 O     0.00003   -0.02111    0.37712
  7 Ru    0.00047   -0.02118   -0.17656
  8 Ru    0.00040    0.01597    0.22283
  9 O    -0.79543   -0.00299    0.08404
 10 O     0.79530   -0.00290    0.08388
 11 O    -0.00072   -0.00933   -0.22051
 12 O     0.00004    0.06689    0.01765
 13 Ru    0.00385   -0.31068    0.07080
 14 Ru    0.00050   -0.00155   -0.01188
 15 O     0.00977    0.01061    0.00021
 16 O    -0.00832    0.01014   -0.00050
 17 O    -0.00018    0.11309    0.17836
 18 O    -0.00137    0.03244    0.03185
 19 Ru    0.00309   -0.26700   -0.14203
 20 Ru   -0.00342   -0.29732   -0.49222
 21 O     0.39114   -0.39423    0.10447
 22 O    -0.39372   -0.38350    0.11120
 23 O     0.00074    0.01206    0.36037
 24 O    -0.00002   -0.00534    1.96027
 25 Ru    0.00021    0.02785   -2.38822
 26 Ru   -0.00005    0.00278    1.52480
 27 O    -1.21204   -0.00650   -0.59885
 28 O     1.21197   -0.00651   -0.59881
 29 O    -0.00009    0.00525   -0.23680
 30 O    -0.00003    0.00512    0.36544
 31 Ru    0.00042    0.04565   -0.19927
 32 Ru    0.00013   -0.05233    0.31274
 33 O    -0.84472    0.00198    0.01365
 34 O     0.84461    0.00200    0.01355
 35 O    -0.00071   -0.03949   -0.24353
 36 O    -0.00037   -0.12062   -0.00178
 37 Ru    0.00424    0.11643    0.20434
 38 Ru   -0.00024    0.01825    0.01152
 39 O    -0.00073   -0.00523    0.00940
 40 O     0.00210   -0.00473    0.00938
 41 O    -0.00097   -0.00999   -0.01615
 42 O     0.00115    0.06402    0.00675
 43 Ru    0.00130    0.26821   -0.11960
 44 Ru    0.00659   -0.13729   -1.30634
 45 O     0.29669    0.69271    0.37376
 46 O    -0.29518    0.67929    0.37990
 47 O     0.00126   -0.06720    0.11434
 48 O    -0.00000    0.02341    1.98090
 49 Ru   -0.00013   -0.01242   -2.38072
 50 Ru   -0.00003    0.00767    1.50183
 51 O    -1.21205    0.00136   -0.59331
 52 O     1.21210    0.00137   -0.59331
 53 O    -0.00007    0.02132   -0.23295
 54 O    -0.00004    0.01008    0.37429
 55 Ru    0.00047   -0.01440   -0.20686
 56 Ru    0.00012    0.00213    0.31052
 57 O    -0.86027   -0.01324    0.02177
 58 O     0.86020   -0.01331    0.02144
 59 O    -0.00074    0.01633   -0.21864
 60 O    -0.00063    0.07850   -0.06892
 61 Ru    0.00160    0.14609    0.05795
 62 Ru    0.00049   -0.01466    0.03606
 63 O     0.01489    0.00196    0.00914
 64 O    -0.01329    0.00166    0.00903
 65 O     0.00027    0.02480    0.01072
 66 O     0.00111   -0.06837    0.00111
 67 Ru   -0.00087    0.04643   -0.12758
 68 Ru    0.00008    0.14959   -0.14172
 69 O    -0.20630   -0.24754    0.29742
 70 O     0.21051   -0.25066    0.29865
 71 O     0.00225    0.06326    0.10636
 72 O     0.02409   -0.22392    1.27933
 73 N    -0.03696    0.23666   -1.41342
 74 O    -0.00380   -0.10315   -0.19293
 75 N     0.01993    0.08576    0.18591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250596    1.271431   24.032500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222747    1.473845   22.910200    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208555    4.949277   25.647345    ( 0.0000,  0.0000,  0.0000)
  75 N      3.205053    4.385796   24.639755    ( 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  00:46:31  -3.16   +inf  -538.519103    3      1      
iter:   2  00:50:55  -3.23  -2.67  -540.432833    3      1      
iter:   3  00:55:20  -2.79  -1.99  -541.047465    3      1      
iter:   4  00:59:45  -3.21  -1.82  -538.712404    3      1      
iter:   5  01:04:11  -3.37  -2.50  -538.592305    3      1      
iter:   6  01:08:36  -3.74  -2.69  -538.491376    3      1      
iter:   7  01:13:01  -4.20  -2.65  -538.460889    3      1      
iter:   8  01:17:25  -4.58  -2.86  -538.464052    2      1      
iter:   9  01:21:48  -4.80  -2.99  -538.468551    2      1      
iter:  10  01:26:13  -4.89  -3.56  -538.464841    2      1      
iter:  11  01:30:37  -5.18  -3.68  -538.463167    2      1      
iter:  12  01:35:02  -5.24  -3.44  -538.469790    2      1      
iter:  13  01:39:25  -5.58  -3.64  -538.469467    2      1      
iter:  14  01:43:49  -5.83  -3.64  -538.469300    2      1      
iter:  15  01:48:14  -5.40  -3.77  -538.464162    2      1      
iter:  16  01:52:39  -5.08  -3.73  -538.466441    2      1      
iter:  17  01:57:02  -5.42  -4.08  -538.469782    2      1      
iter:  18  02:01:26  -5.60  -3.76  -538.468307    2      1      
iter:  19  02:05:51  -6.22  -3.94  -538.465749    2      1      
iter:  20  02:10:15  -6.37  -4.19  -538.467410    2      1      
iter:  21  02:14:39  -6.66  -4.03  -538.466908    2      1      
iter:  22  02:19:03  -6.79  -4.41  -538.467041    2      1      
iter:  23  02:23:26  -7.01  -4.30  -538.466302    2      1      
iter:  24  02:27:49  -7.39  -4.75  -538.466306    2      1      
iter:  25  02:32:13  -7.75  -4.93  -538.466759    2      1      

Converged after 25 iterations.

Dipole moment: (-54.524547, -38.780319, 0.810801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +343.160431
Potential:     -510.640538
External:        +0.000000
XC:            -387.091864
Entropy (-ST):   -2.024406
Local:          +17.117415
--------------------------
Free energy:   -539.478962
Extrapolated:  -538.466759

Fermi level: -5.11492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.14246    0.12632
  0   346     -5.09810    0.10179
  0   347     -5.08908    0.09684
  0   348     -5.08088    0.09238

  1   345     -5.17350    0.28551
  1   346     -5.15675    0.26803
  1   347     -5.09016    0.19485
  1   348     -5.05868    0.16133



Forces in eV/Ang:
  0 O    -0.00016   -0.01251    1.98697
  1 Ru    0.00018   -0.01580   -2.35626
  2 Ru   -0.00005   -0.01108    1.48984
  3 O    -1.15477    0.00540   -0.57260
  4 O     1.15472    0.00540   -0.57256
  5 O    -0.00016   -0.02553   -0.18646
  6 O     0.00003   -0.02116    0.37690
  7 Ru    0.00047   -0.02101   -0.17673
  8 Ru    0.00039    0.01580    0.22280
  9 O    -0.79545   -0.00304    0.08390
 10 O     0.79533   -0.00295    0.08374
 11 O    -0.00071   -0.00935   -0.22052
 12 O     0.00005    0.06713    0.01785
 13 Ru    0.00378   -0.31328    0.07461
 14 Ru    0.00051   -0.00160   -0.01050
 15 O     0.00952    0.01048    0.00060
 16 O    -0.00807    0.01002   -0.00009
 17 O    -0.00020    0.11649    0.18641
 18 O    -0.00139    0.03227    0.03147
 19 Ru    0.00328   -0.27293   -0.15132
 20 Ru   -0.00212   -0.30605   -0.39992
 21 O     0.39092   -0.39426    0.11510
 22 O    -0.39356   -0.38363    0.12172
 23 O     0.00041    0.01136    0.37689
 24 O    -0.00002   -0.00543    1.96031
 25 Ru    0.00021    0.02748   -2.38831
 26 Ru   -0.00005    0.00260    1.52380
 27 O    -1.21168   -0.00658   -0.59919
 28 O     1.21161   -0.00659   -0.59915
 29 O    -0.00009    0.00517   -0.23758
 30 O    -0.00003    0.00502    0.36547
 31 Ru    0.00042    0.04541   -0.19942
 32 Ru    0.00013   -0.05244    0.31235
 33 O    -0.84472    0.00201    0.01352
 34 O     0.84462    0.00203    0.01341
 35 O    -0.00071   -0.03937   -0.24333
 36 O    -0.00036   -0.12164   -0.00120
 37 Ru    0.00417    0.11687    0.20847
 38 Ru   -0.00024    0.01852    0.01234
 39 O    -0.00101   -0.00513    0.00982
 40 O     0.00239   -0.00465    0.00982
 41 O    -0.00096   -0.01041   -0.01667
 42 O     0.00112    0.06519    0.00756
 43 Ru    0.00145    0.27700   -0.12608
 44 Ru    0.00656   -0.13866   -1.30673
 45 O     0.30000    0.69255    0.38279
 46 O    -0.29861    0.67930    0.38880
 47 O     0.00123   -0.06705    0.11571
 48 O    -0.00000    0.02361    1.98091
 49 Ru   -0.00012   -0.01232   -2.38048
 50 Ru   -0.00003    0.00797    1.50084
 51 O    -1.21168    0.00141   -0.59369
 52 O     1.21174    0.00141   -0.59369
 53 O    -0.00007    0.02145   -0.23372
 54 O    -0.00004    0.01023    0.37426
 55 Ru    0.00047   -0.01433   -0.20687
 56 Ru    0.00012    0.00235    0.31008
 57 O    -0.86024   -0.01322    0.02169
 58 O     0.86017   -0.01328    0.02135
 59 O    -0.00074    0.01623   -0.21849
 60 O    -0.00061    0.07991   -0.06861
 61 Ru    0.00158    0.14632    0.06011
 62 Ru    0.00049   -0.01487    0.03694
 63 O     0.01480    0.00195    0.00957
 64 O    -0.01319    0.00165    0.00945
 65 O     0.00027    0.02585    0.00952
 66 O     0.00110   -0.06955    0.00186
 67 Ru   -0.00082    0.04489   -0.12807
 68 Ru    0.00003    0.14657   -0.14423
 69 O    -0.20550   -0.24677    0.29830
 70 O     0.20969   -0.24989    0.29955
 71 O     0.00218    0.06366    0.11252
 72 O     0.05296   -0.45401    2.59850
 73 N    -0.07730    0.49932   -2.85820
 74 O    -0.00471   -0.22720   -0.40195
 75 N     0.01948    0.20840    0.37816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250515    1.272418   24.028007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222688    1.473545   22.913022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208283    4.949095   25.650091    ( 0.0000,  0.0000,  0.0000)
  75 N      3.205355    4.383169   24.640057    ( 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  02:59:56  -3.47   +inf  -538.729119    2      1      
iter:   2  03:04:20  -2.20  -2.22  -559.319673    37     1      
iter:   3  03:08:45  -1.86  -1.49  -552.509921    3      1      
iter:   4  03:13:11  -2.43  -1.55  -540.039573    4      1      
iter:   5  03:17:36  -2.61  -2.04  -539.125434    4      1      
iter:   6  03:22:00  -3.35  -2.41  -538.765763    4      1      
iter:   7  03:26:25  -2.72  -2.65  -540.586029    35     1      
iter:   8  03:30:51  -2.76  -2.07  -538.469945    35     1      
iter:   9  03:35:15  -3.87  -3.19  -538.435242    3      1      
iter:  10  03:39:40  -4.28  -3.32  -538.447132    2      1      
iter:  11  03:44:04  -4.70  -3.60  -538.443920    2      1      
iter:  12  03:48:29  -5.06  -3.43  -538.442015    2      1      
iter:  13  03:52:53  -5.30  -3.69  -538.442313    2      1      
iter:  14  03:57:17  -5.36  -3.55  -538.445428    2      1      
iter:  15  04:01:42  -5.73  -3.73  -538.444525    2      1      
iter:  16  04:06:07  -5.64  -3.77  -538.442378    2      1      
iter:  17  04:10:31  -5.62  -4.09  -538.440265    2      1      
iter:  18  04:14:56  -6.32  -4.36  -538.442358    2      1      
iter:  19  04:19:17  -6.50  -4.06  -538.441031    2      1      
iter:  20  04:23:35  -6.89  -4.57  -538.440414    2      1      
iter:  21  04:27:55  -7.15  -4.43  -538.440466    2      1      
iter:  22  04:32:15  -7.32  -4.37  -538.441474    2      1      
iter:  23  04:36:35  -7.42  -4.43  -538.440592    2      1      

Converged after 23 iterations.

Dipole moment: (-54.524450, -38.798183, 0.808872) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +343.668722
Potential:     -511.026519
External:        +0.000000
XC:            -387.179807
Entropy (-ST):   -2.026823
Local:          +17.110423
--------------------------
Free energy:   -539.454003
Extrapolated:  -538.440592

Fermi level: -5.11736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.14422    0.12595
  0   346     -5.09989    0.10143
  0   347     -5.09224    0.09723
  0   348     -5.08302    0.09222

  1   345     -5.17535    0.28491
  1   346     -5.15895    0.26779
  1   347     -5.09171    0.19388
  1   348     -5.06128    0.16150



Forces in eV/Ang:
  0 O    -0.00016   -0.01256    1.98520
  1 Ru    0.00019   -0.01613   -2.35987
  2 Ru   -0.00005   -0.01111    1.49211
  3 O    -1.15704    0.00525   -0.57264
  4 O     1.15699    0.00524   -0.57260
  5 O    -0.00016   -0.02554   -0.18686
  6 O     0.00003   -0.02118    0.37632
  7 Ru    0.00047   -0.02121   -0.17831
  8 Ru    0.00040    0.01575    0.22159
  9 O    -0.79643   -0.00317    0.08355
 10 O     0.79631   -0.00308    0.08340
 11 O    -0.00071   -0.00937   -0.22097
 12 O     0.00005    0.06719    0.01769
 13 Ru    0.00379   -0.31372    0.07379
 14 Ru    0.00051   -0.00154   -0.01358
 15 O     0.00903    0.01036   -0.00085
 16 O    -0.00758    0.00990   -0.00153
 17 O    -0.00005    0.11771    0.18767
 18 O    -0.00139    0.03263    0.03317
 19 Ru    0.00344   -0.27745   -0.16826
 20 Ru   -0.00289   -0.30756   -0.38538
 21 O     0.39078   -0.39383    0.11878
 22 O    -0.39349   -0.38353    0.12506
 23 O     0.00029    0.01185    0.38064
 24 O    -0.00002   -0.00508    1.95847
 25 Ru    0.00021    0.02777   -2.39185
 26 Ru   -0.00005    0.00296    1.52609
 27 O    -1.21396   -0.00645   -0.59922
 28 O     1.21389   -0.00646   -0.59919
 29 O    -0.00009    0.00542   -0.23827
 30 O    -0.00003    0.00507    0.36478
 31 Ru    0.00042    0.04560   -0.20096
 32 Ru    0.00013   -0.05220    0.31084
 33 O    -0.84568    0.00212    0.01320
 34 O     0.84558    0.00214    0.01310
 35 O    -0.00071   -0.03927   -0.24353
 36 O    -0.00036   -0.12231   -0.00103
 37 Ru    0.00417    0.11625    0.20766
 38 Ru   -0.00025    0.01882    0.00965
 39 O    -0.00151   -0.00498    0.00835
 40 O     0.00288   -0.00450    0.00836
 41 O    -0.00096   -0.01043   -0.01931
 42 O     0.00112    0.06575    0.00993
 43 Ru    0.00159    0.28377   -0.13915
 44 Ru    0.00651   -0.13812   -1.30645
 45 O     0.30116    0.69313    0.38664
 46 O    -0.29984    0.68013    0.39238
 47 O     0.00125   -0.06691    0.11210
 48 O    -0.00000    0.02329    1.97904
 49 Ru   -0.00013   -0.01227   -2.38441
 50 Ru   -0.00003    0.00763    1.50316
 51 O    -1.21394    0.00144   -0.59368
 52 O     1.21399    0.00144   -0.59368
 53 O    -0.00007    0.02117   -0.23441
 54 O    -0.00004    0.01021    0.37351
 55 Ru    0.00047   -0.01431   -0.20849
 56 Ru    0.00012    0.00225    0.30851
 57 O    -0.86119   -0.01320    0.02138
 58 O     0.86112   -0.01326    0.02104
 59 O    -0.00074    0.01614   -0.21873
 60 O    -0.00061    0.08064   -0.06862
 61 Ru    0.00159    0.14647    0.05852
 62 Ru    0.00049   -0.01521    0.03420
 63 O     0.01447    0.00192    0.00812
 64 O    -0.01287    0.00161    0.00800
 65 O     0.00027    0.02608    0.00651
 66 O     0.00109   -0.07066    0.00413
 67 Ru   -0.00079    0.04336   -0.13714
 68 Ru   -0.00005    0.14438   -0.14473
 69 O    -0.20620   -0.24720    0.29698
 70 O     0.21038   -0.25032    0.29823
 71 O     0.00219    0.06281    0.11072
 72 O     0.07243   -0.57469    3.30485
 73 N    -0.10129    0.64024   -3.63657
 74 O    -0.00440   -0.34714   -0.62134
 75 N     0.01495    0.35399    0.58567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250475    1.274203   24.020011    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222445    1.473035   22.918144    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208058    4.949032   25.652094    ( 0.0000,  0.0000,  0.0000)
  75 N      3.205600    4.381263   24.641058    ( 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  04:53:01  -3.11   +inf  -539.240148    3      1      
iter:   2  04:57:26  -1.94  -2.15  -574.842712    37     1      
iter:   3  05:01:50  -2.15  -1.36  -539.318437    37     1      
iter:   4  05:06:15  -3.09  -2.06  -538.597707    4      1      
iter:   5  05:10:39  -3.40  -2.28  -538.422968    3      1      
iter:   6  05:15:04  -3.46  -2.70  -538.448398    3      1      
iter:   7  05:19:28  -4.12  -2.80  -538.382882    3      1      
iter:   8  05:23:51  -4.33  -2.85  -538.372882    2      1      
iter:   9  05:28:17  -4.23  -2.95  -538.377964    2      1      
iter:  10  05:32:42  -4.61  -3.05  -538.403545    2      1      
iter:  11  05:37:07  -4.88  -3.04  -538.383630    3      1      
iter:  12  05:41:30  -5.38  -3.80  -538.380012    2      1      
iter:  13  05:45:54  -5.22  -3.60  -538.385369    2      1      
iter:  14  05:50:19  -5.20  -3.81  -538.389584    2      1      
iter:  15  05:54:43  -5.34  -3.49  -538.384584    2      1      
iter:  16  05:59:07  -5.30  -3.96  -538.385932    2      1      
iter:  17  06:03:32  -5.55  -3.81  -538.386050    2      1      
iter:  18  06:07:57  -5.60  -3.77  -538.386085    2      1      
iter:  19  06:12:21  -5.95  -3.61  -538.383387    2      1      
iter:  20  06:16:44  -6.70  -4.40  -538.383269    2      1      
iter:  21  06:21:08  -6.72  -4.47  -538.383172    2      1      
iter:  22  06:25:32  -6.86  -4.48  -538.382714    2      1      
iter:  23  06:29:56  -7.62  -4.82  -538.382801    2      1      

Converged after 23 iterations.

Dipole moment: (-54.523200, -38.829333, 0.819363) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +345.048492
Potential:     -512.078066
External:        +0.000000
XC:            -387.454597
Entropy (-ST):   -2.027118
Local:          +17.114928
--------------------------
Free energy:   -539.396360
Extrapolated:  -538.382801

Fermi level: -5.10755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.13420    0.12583
  0   346     -5.09045    0.10163
  0   347     -5.08251    0.09727
  0   348     -5.07340    0.09232

  1   345     -5.16574    0.28512
  1   346     -5.14903    0.26766
  1   347     -5.08231    0.19432
  1   348     -5.05127    0.16128



Forces in eV/Ang:
  0 O    -0.00016   -0.01245    1.98681
  1 Ru    0.00020   -0.01590   -2.35721
  2 Ru   -0.00005   -0.01095    1.49107
  3 O    -1.15484    0.00528   -0.57274
  4 O     1.15478    0.00527   -0.57269
  5 O    -0.00017   -0.02544   -0.18575
  6 O     0.00003   -0.02115    0.37641
  7 Ru    0.00047   -0.02106   -0.17799
  8 Ru    0.00042    0.01578    0.22207
  9 O    -0.79585   -0.00318    0.08391
 10 O     0.79573   -0.00309    0.08376
 11 O    -0.00072   -0.00937   -0.22032
 12 O     0.00005    0.06743    0.01688
 13 Ru    0.00388   -0.31522    0.07689
 14 Ru    0.00052   -0.00140   -0.01195
 15 O     0.00955    0.01022   -0.00046
 16 O    -0.00812    0.00974   -0.00115
 17 O     0.00026    0.11994    0.19073
 18 O    -0.00141    0.03251    0.03099
 19 Ru    0.00375   -0.28234   -0.17662
 20 Ru   -0.00568   -0.31058   -0.32436
 21 O     0.39086   -0.39335    0.13115
 22 O    -0.39376   -0.38400    0.13641
 23 O     0.00004    0.01124    0.39994
 24 O    -0.00002   -0.00510    1.96012
 25 Ru    0.00022    0.02768   -2.38937
 26 Ru   -0.00005    0.00288    1.52505
 27 O    -1.21172   -0.00641   -0.59932
 28 O     1.21164   -0.00642   -0.59928
 29 O    -0.00009    0.00536   -0.23778
 30 O    -0.00003    0.00494    0.36493
 31 Ru    0.00042    0.04558   -0.20066
 32 Ru    0.00013   -0.05226    0.31101
 33 O    -0.84508    0.00215    0.01355
 34 O     0.84497    0.00217    0.01345
 35 O    -0.00070   -0.03918   -0.24283
 36 O    -0.00037   -0.12311   -0.00145
 37 Ru    0.00424    0.11658    0.21121
 38 Ru   -0.00025    0.01887    0.01057
 39 O    -0.00093   -0.00482    0.00876
 40 O     0.00229   -0.00431    0.00875
 41 O    -0.00094   -0.01102   -0.02069
 42 O     0.00108    0.06686    0.00840
 43 Ru    0.00185    0.29104   -0.14522
 44 Ru    0.00637   -0.14011   -1.30711
 45 O     0.30555    0.69344    0.39535
 46 O    -0.30433    0.68114    0.40032
 47 O     0.00124   -0.06714    0.11602
 48 O    -0.00000    0.02320    1.98075
 49 Ru   -0.00013   -0.01239   -2.38179
 50 Ru   -0.00003    0.00755    1.50208
 51 O    -1.21170    0.00136   -0.59384
 52 O     1.21176    0.00137   -0.59384
 53 O    -0.00007    0.02115   -0.23385
 54 O    -0.00004    0.01030    0.37378
 55 Ru    0.00047   -0.01444   -0.20800
 56 Ru    0.00011    0.00221    0.30873
 57 O    -0.86061   -0.01324    0.02176
 58 O     0.86054   -0.01330    0.02142
 59 O    -0.00074    0.01605   -0.21816
 60 O    -0.00063    0.08164   -0.06921
 61 Ru    0.00163    0.14627    0.05975
 62 Ru    0.00048   -0.01545    0.03516
 63 O     0.01490    0.00192    0.00859
 64 O    -0.01334    0.00161    0.00847
 65 O     0.00028    0.02711    0.00445
 66 O     0.00106   -0.07178    0.00262
 67 Ru   -0.00080    0.04204   -0.13829
 68 Ru   -0.00025    0.14154   -0.14720
 69 O    -0.20446   -0.24629    0.29756
 70 O     0.20862   -0.24941    0.29878
 71 O     0.00215    0.06369    0.11955
 72 O     0.12137   -0.83838    4.76027
 73 N    -0.14033    0.92752   -5.25162
 74 O    -0.00342   -0.40926   -0.74670
 75 N     0.01170    0.42296    0.68785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250775    1.274885   24.018474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221876    1.474079   22.915079    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207904    4.949404   25.653457    ( 0.0000,  0.0000,  0.0000)
  75 N      3.205860    4.379839   24.642050    ( 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  07:02:08  -4.26   +inf  -538.385612    3      1      
iter:   2  07:06:33  -3.28  -2.76  -540.605181    3      1      
iter:   3  07:10:58  -2.75  -1.98  -541.133975    3      1      
iter:   4  07:15:24  -3.11  -1.83  -538.610977    3      1      
iter:   5  07:19:49  -3.53  -2.48  -538.499987    3      1      
iter:   6  07:24:14  -4.19  -2.88  -538.427641    3      1      
iter:   7  07:28:37  -4.44  -3.18  -538.380228    3      1      
iter:   8  07:33:03  -4.98  -3.30  -538.393150    3      1      
iter:   9  07:37:28  -5.72  -4.03  -538.390739    2      1      
iter:  10  07:41:52  -5.99  -4.20  -538.392393    2      1      
iter:  11  07:46:15  -6.37  -3.92  -538.390641    2      1      
iter:  12  07:50:40  -6.56  -4.56  -538.390142    2      1      
iter:  13  07:55:04  -6.60  -4.48  -538.390591    2      1      
iter:  14  07:59:27  -6.63  -4.71  -538.389945    2      1      
iter:  15  08:03:52  -6.96  -4.54  -538.390152    2      1      
iter:  16  08:08:16  -7.36  -4.69  -538.390438    2      1      
iter:  17  08:12:40  -7.62  -4.99  -538.390488    2      1      

Converged after 17 iterations.

Dipole moment: (-54.523669, -38.824439, 0.811912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +345.012121
Potential:     -512.061741
External:        +0.000000
XC:            -387.418957
Entropy (-ST):   -2.027236
Local:          +17.091707
--------------------------
Free energy:   -539.404106
Extrapolated:  -538.390488

Fermi level: -5.11430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.14099    0.12585
  0   346     -5.09720    0.10163
  0   347     -5.08913    0.09720
  0   348     -5.08008    0.09228

  1   345     -5.17239    0.28501
  1   346     -5.15576    0.26763
  1   347     -5.08906    0.19432
  1   348     -5.05801    0.16128



Forces in eV/Ang:
  0 O    -0.00017   -0.01251    1.98594
  1 Ru    0.00022   -0.01576   -2.35812
  2 Ru   -0.00005   -0.01101    1.49123
  3 O    -1.15544    0.00534   -0.57276
  4 O     1.15538    0.00533   -0.57272
  5 O    -0.00018   -0.02544   -0.18616
  6 O     0.00004   -0.02115    0.37587
  7 Ru    0.00047   -0.02093   -0.17763
  8 Ru    0.00045    0.01580    0.22202
  9 O    -0.79561   -0.00318    0.08363
 10 O     0.79549   -0.00310    0.08348
 11 O    -0.00072   -0.00930   -0.22000
 12 O     0.00005    0.06739    0.01783
 13 Ru    0.00406   -0.31360    0.07727
 14 Ru    0.00053   -0.00131   -0.01145
 15 O     0.00904    0.01028   -0.00020
 16 O    -0.00764    0.00973   -0.00093
 17 O     0.00078    0.11832    0.18604
 18 O    -0.00137    0.03251    0.03207
 19 Ru    0.00381   -0.28383   -0.17546
 20 Ru   -0.01115   -0.30244   -0.42762
 21 O     0.39246   -0.39450    0.12633
 22 O    -0.39554   -0.38631    0.13011
 23 O    -0.00004    0.01170    0.39303
 24 O    -0.00002   -0.00527    1.95932
 25 Ru    0.00025    0.02749   -2.39019
 26 Ru   -0.00004    0.00270    1.52516
 27 O    -1.21234   -0.00649   -0.59935
 28 O     1.21225   -0.00651   -0.59931
 29 O    -0.00009    0.00521   -0.23804
 30 O    -0.00003    0.00494    0.36453
 31 Ru    0.00041    0.04546   -0.20022
 32 Ru    0.00013   -0.05230    0.31110
 33 O    -0.84484    0.00216    0.01327
 34 O     0.84474    0.00219    0.01318
 35 O    -0.00070   -0.03919   -0.24242
 36 O    -0.00041   -0.12286   -0.00073
 37 Ru    0.00440    0.11593    0.21163
 38 Ru   -0.00026    0.01887    0.01137
 39 O    -0.00153   -0.00476    0.00898
 40 O     0.00286   -0.00420    0.00893
 41 O    -0.00092   -0.01095   -0.01821
 42 O     0.00110    0.06680    0.00966
 43 Ru    0.00194    0.29265   -0.14472
 44 Ru    0.00622   -0.13788   -1.31056
 45 O     0.30724    0.69632    0.38907
 46 O    -0.30601    0.68467    0.39295
 47 O     0.00132   -0.06618    0.11105
 48 O    -0.00000    0.02343    1.97993
 49 Ru   -0.00015   -0.01235   -2.38239
 50 Ru   -0.00003    0.00780    1.50216
 51 O    -1.21229    0.00139   -0.59387
 52 O     1.21235    0.00140   -0.59387
 53 O    -0.00007    0.02130   -0.23413
 54 O    -0.00004    0.01030    0.37330
 55 Ru    0.00048   -0.01445   -0.20757
 56 Ru    0.00011    0.00227    0.30872
 57 O    -0.86033   -0.01325    0.02147
 58 O     0.86025   -0.01331    0.02111
 59 O    -0.00073    0.01600   -0.21774
 60 O    -0.00067    0.08107   -0.06841
 61 Ru    0.00171    0.14607    0.06127
 62 Ru    0.00047   -0.01554    0.03592
 63 O     0.01463    0.00185    0.00898
 64 O    -0.01312    0.00154    0.00886
 65 O     0.00030    0.02678    0.00695
 66 O     0.00108   -0.07167    0.00378
 67 Ru   -0.00084    0.04152   -0.13665
 68 Ru   -0.00046    0.14023   -0.14759
 69 O    -0.20492   -0.24696    0.29714
 70 O     0.20908   -0.25011    0.29835
 71 O     0.00223    0.06231    0.11398
 72 O     0.11762   -0.79783    4.53713
 73 N    -0.13011    0.86407   -4.92939
 74 O    -0.00276   -0.45517   -0.83855
 75 N     0.00828    0.48943    0.76869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.251115    1.276180   24.013880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221286    1.474601   22.915150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207781    4.949836   25.654386    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206049    4.378830   24.643436    ( 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  08:30:01  -3.86   +inf  -538.464127    3      1      
iter:   2  08:34:25  -3.10  -2.70  -542.053191    4      1      
iter:   3  08:38:50  -3.29  -1.77  -538.402148    3      1      
iter:   4  08:43:15  -4.14  -2.78  -538.373293    3      1      
iter:   5  08:47:40  -4.26  -2.73  -538.366916    2      1      
iter:   6  08:52:04  -4.79  -3.21  -538.358939    3      1      
iter:   7  08:56:29  -4.96  -3.21  -538.366642    2      1      
iter:   8  09:00:55  -5.59  -4.12  -538.364925    2      1      
iter:   9  09:05:19  -5.62  -3.84  -538.370429    2      1      
iter:  10  09:09:44  -6.12  -3.73  -538.366691    2      1      
iter:  11  09:14:09  -5.96  -4.30  -538.367551    2      1      
iter:  12  09:18:34  -5.96  -4.25  -538.366490    2      1      
iter:  13  09:23:00  -6.33  -4.00  -538.368330    2      1      
iter:  14  09:27:26  -6.59  -4.14  -538.366822    2      1      
iter:  15  09:31:51  -6.52  -4.45  -538.366237    2      1      
iter:  16  09:36:12  -6.55  -4.28  -538.367653    2      1      
iter:  17  09:40:31  -6.92  -4.41  -538.367158    2      1      
iter:  18  09:44:51  -7.57  -4.74  -538.366885    2      1      

Converged after 18 iterations.

Dipole moment: (-54.523447, -38.833215, 0.816985) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +345.622083
Potential:     -512.532420
External:        +0.000000
XC:            -387.550128
Entropy (-ST):   -2.027630
Local:          +17.107395
--------------------------
Free energy:   -539.380700
Extrapolated:  -538.366885

Fermi level: -5.11010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.13658    0.12574
  0   346     -5.09290    0.10158
  0   347     -5.08513    0.09731
  0   348     -5.07581    0.09225

  1   345     -5.16809    0.28491
  1   346     -5.15149    0.26756
  1   347     -5.08471    0.19416
  1   348     -5.05379    0.16126



Forces in eV/Ang:
  0 O    -0.00018   -0.01247    1.98520
  1 Ru    0.00024   -0.01576   -2.35839
  2 Ru   -0.00005   -0.01100    1.49016
  3 O    -1.15493    0.00530   -0.57318
  4 O     1.15486    0.00529   -0.57313
  5 O    -0.00020   -0.02541   -0.18554
  6 O     0.00004   -0.02115    0.37614
  7 Ru    0.00046   -0.02094   -0.17754
  8 Ru    0.00050    0.01574    0.22197
  9 O    -0.79542   -0.00321    0.08351
 10 O     0.79530   -0.00313    0.08337
 11 O    -0.00073   -0.00938   -0.22042
 12 O     0.00005    0.06739    0.01714
 13 Ru    0.00429   -0.31263    0.07756
 14 Ru    0.00052   -0.00136   -0.01197
 15 O     0.00908    0.01031   -0.00077
 16 O    -0.00771    0.00970   -0.00154
 17 O     0.00138    0.11793    0.18061
 18 O    -0.00139    0.03234    0.03205
 19 Ru    0.00416   -0.28501   -0.17984
 20 Ru   -0.01795   -0.29610   -0.42845
 21 O     0.39182   -0.39254    0.13475
 22 O    -0.39512   -0.38580    0.13711
 23 O     0.00011    0.01139    0.39820
 24 O    -0.00002   -0.00520    1.95851
 25 Ru    0.00027    0.02753   -2.39053
 26 Ru   -0.00004    0.00274    1.52405
 27 O    -1.21183   -0.00644   -0.59977
 28 O     1.21173   -0.00645   -0.59972
 29 O    -0.00010    0.00523   -0.23763
 30 O    -0.00003    0.00491    0.36476
 31 Ru    0.00041    0.04547   -0.20019
 32 Ru    0.00014   -0.05222    0.31087
 33 O    -0.84465    0.00217    0.01313
 34 O     0.84456    0.00220    0.01305
 35 O    -0.00069   -0.03912   -0.24272
 36 O    -0.00045   -0.12298   -0.00120
 37 Ru    0.00460    0.11477    0.21197
 38 Ru   -0.00027    0.01902    0.01057
 39 O    -0.00156   -0.00483    0.00838
 40 O     0.00287   -0.00421    0.00830
 41 O    -0.00089   -0.01159   -0.01965
 42 O     0.00107    0.06726    0.00953
 43 Ru    0.00224    0.29414   -0.14757
 44 Ru    0.00603   -0.13920   -1.30657
 45 O     0.30930    0.69590    0.39493
 46 O    -0.30808    0.68517    0.39777
 47 O     0.00134   -0.06678    0.11306
 48 O    -0.00001    0.02331    1.97913
 49 Ru   -0.00017   -0.01238   -2.38281
 50 Ru   -0.00003    0.00774    1.50106
 51 O    -1.21178    0.00138   -0.59431
 52 O     1.21185    0.00138   -0.59431
 53 O    -0.00007    0.02124   -0.23371
 54 O    -0.00004    0.01034    0.37358
 55 Ru    0.00048   -0.01445   -0.20750
 56 Ru    0.00010    0.00226    0.30853
 57 O    -0.86017   -0.01323    0.02134
 58 O     0.86008   -0.01329    0.02096
 59 O    -0.00072    0.01600   -0.21804
 60 O    -0.00071    0.08114   -0.06891
 61 Ru    0.00179    0.14628    0.06012
 62 Ru    0.00046   -0.01565    0.03527
 63 O     0.01460    0.00190    0.00833
 64 O    -0.01315    0.00159    0.00820
 65 O     0.00032    0.02742    0.00532
 66 O     0.00105   -0.07201    0.00363
 67 Ru   -0.00089    0.04153   -0.13836
 68 Ru   -0.00074    0.13973   -0.14684
 69 O    -0.20415   -0.24646    0.29886
 70 O     0.20833   -0.24963    0.30001
 71 O     0.00226    0.06323    0.11692
 72 O     0.13748   -0.89690    5.10615
 73 N    -0.14047    0.95868   -5.48881
 74 O    -0.00211   -0.45799   -0.84643
 75 N     0.00554    0.49724    0.77038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.251606    1.277032   24.012191    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220588    1.475631   22.912332    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207697    4.950581   25.655250    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206210    4.377993   24.644609    ( 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  10:02:01  -4.35   +inf  -538.399161    3      1      
iter:   2  10:06:25  -3.56  -2.98  -539.494954    3      1      
iter:   3  10:10:51  -4.35  -1.97  -538.605465    3      1      
iter:   4  10:15:15  -3.81  -2.31  -538.373074    3      1      
iter:   5  10:19:39  -4.65  -4.15  -538.375394    2      1      
iter:   6  10:24:04  -5.17  -3.98  -538.373693    2      1      
iter:   7  10:28:29  -5.68  -4.19  -538.374089    2      1      
iter:   8  10:32:52  -5.66  -4.30  -538.376086    2      1      
iter:   9  10:37:17  -6.30  -3.81  -538.373288    2      1      
iter:  10  10:41:42  -6.63  -4.70  -538.373067    2      1      
iter:  11  10:46:06  -6.88  -4.54  -538.373302    2      1      
iter:  12  10:50:32  -6.80  -4.80  -538.373417    2      1      
iter:  13  10:54:58  -6.90  -4.58  -538.373402    2      1      
iter:  14  10:59:21  -7.33  -4.87  -538.373037    2      1      
iter:  15  11:03:46  -7.66  -4.73  -538.373122    1      1      

Converged after 15 iterations.

Dipole moment: (-54.523725, -38.829119, 0.812728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +345.683197
Potential:     -512.592147
External:        +0.000000
XC:            -387.541078
Entropy (-ST):   -2.027944
Local:          +17.090878
--------------------------
Free energy:   -539.387094
Extrapolated:  -538.373122

Fermi level: -5.11375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.14008    0.12566
  0   346     -5.09637    0.10148
  0   347     -5.08877    0.09730
  0   348     -5.07935    0.09219

  1   345     -5.17176    0.28493
  1   346     -5.15513    0.26756
  1   347     -5.08821    0.19400
  1   348     -5.05752    0.16135



Forces in eV/Ang:
  0 O    -0.00020   -0.01245    1.98575
  1 Ru    0.00027   -0.01573   -2.35744
  2 Ru   -0.00005   -0.01100    1.49166
  3 O    -1.15517    0.00531   -0.57273
  4 O     1.15508    0.00530   -0.57268
  5 O    -0.00022   -0.02543   -0.18517
  6 O     0.00004   -0.02116    0.37662
  7 Ru    0.00046   -0.02091   -0.17670
  8 Ru    0.00055    0.01579    0.22275
  9 O    -0.79556   -0.00321    0.08400
 10 O     0.79544   -0.00313    0.08386
 11 O    -0.00074   -0.00937   -0.21970
 12 O     0.00004    0.06729    0.01741
 13 Ru    0.00453   -0.31051    0.07720
 14 Ru    0.00054   -0.00130   -0.01251
 15 O     0.00895    0.01034   -0.00062
 16 O    -0.00762    0.00965   -0.00145
 17 O     0.00201    0.11630    0.17679
 18 O    -0.00135    0.03221    0.03232
 19 Ru    0.00426   -0.28570   -0.18064
 20 Ru   -0.02503   -0.28887   -0.51602
 21 O     0.39289   -0.39252    0.13114
 22 O    -0.39640   -0.38734    0.13157
 23 O    -0.00004    0.01131    0.39515
 24 O    -0.00002   -0.00523    1.95910
 25 Ru    0.00030    0.02748   -2.38959
 26 Ru   -0.00004    0.00271    1.52555
 27 O    -1.21207   -0.00645   -0.59932
 28 O     1.21196   -0.00646   -0.59928
 29 O    -0.00010    0.00518   -0.23716
 30 O    -0.00003    0.00491    0.36522
 31 Ru    0.00041    0.04544   -0.19934
 32 Ru    0.00014   -0.05221    0.31178
 33 O    -0.84480    0.00219    0.01357
 34 O     0.84471    0.00222    0.01350
 35 O    -0.00068   -0.03916   -0.24206
 36 O    -0.00050   -0.12272   -0.00115
 37 Ru    0.00482    0.11356    0.21163
 38 Ru   -0.00028    0.01872    0.01008
 39 O    -0.00167   -0.00484    0.00847
 40 O     0.00293   -0.00414    0.00832
 41 O    -0.00087   -0.01178   -0.01933
 42 O     0.00108    0.06673    0.00989
 43 Ru    0.00235    0.29451   -0.14979
 44 Ru    0.00584   -0.13741   -1.31102
 45 O     0.31061    0.69746    0.38915
 46 O    -0.30933    0.68765    0.39056
 47 O     0.00139   -0.06666    0.10999
 48 O    -0.00001    0.02332    1.97970
 49 Ru   -0.00019   -0.01236   -2.38184
 50 Ru   -0.00003    0.00776    1.50255
 51 O    -1.21200    0.00138   -0.59387
 52 O     1.21208    0.00138   -0.59387
 53 O    -0.00007    0.02129   -0.23323
 54 O    -0.00004    0.01033    0.37406
 55 Ru    0.00049   -0.01446   -0.20671
 56 Ru    0.00010    0.00228    0.30941
 57 O    -0.86030   -0.01325    0.02174
 58 O     0.86020   -0.01331    0.02134
 59 O    -0.00072    0.01604   -0.21737
 60 O    -0.00077    0.08061   -0.06867
 61 Ru    0.00189    0.14613    0.05998
 62 Ru    0.00045   -0.01542    0.03482
 63 O     0.01455    0.00192    0.00854
 64 O    -0.01317    0.00160    0.00840
 65 O     0.00035    0.02734    0.00591
 66 O     0.00106   -0.07133    0.00399
 67 Ru   -0.00095    0.04159   -0.14070
 68 Ru   -0.00101    0.13922   -0.14862
 69 O    -0.20468   -0.24684    0.29695
 70 O     0.20885   -0.25004    0.29804
 71 O     0.00233    0.06314    0.11359
 72 O     0.13451   -0.87017    4.96639
 73 N    -0.12668    0.90583   -5.24546
 74 O    -0.00174   -0.47450   -0.88002
 75 N     0.00327    0.52379    0.81059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.252092    1.277947   24.010283    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219960    1.476417   22.910407    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207630    4.951181   25.655642    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206339    4.377528   24.646218    ( 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  11:59:53  -4.23   +inf  -538.579679    3      1      
iter:   2  12:04:17  -2.66  -2.50  -547.856700    3      1      
iter:   3  12:08:43  -2.74  -1.59  -538.893123    4      1      
iter:   4  12:13:08  -3.77  -2.27  -538.373554    3      1      
iter:   5  12:17:32  -4.07  -2.99  -538.373298    3      1      
iter:   6  12:21:56  -4.71  -3.59  -538.374543    2      1      
iter:   7  12:26:21  -5.49  -3.80  -538.371154    2      1      
iter:   8  12:30:46  -5.69  -3.61  -538.373004    2      1      
iter:   9  12:35:10  -5.76  -3.90  -538.375568    2      1      
iter:  10  12:39:36  -6.49  -4.24  -538.374242    2      1      
iter:  11  12:44:00  -6.70  -4.33  -538.374632    2      1      
iter:  12  12:48:24  -6.87  -4.45  -538.375199    2      1      
iter:  13  12:52:49  -7.04  -4.43  -538.375021    2      1      
iter:  14  12:57:14  -7.20  -4.47  -538.374031    2      1      
iter:  15  13:01:38  -7.39  -4.56  -538.374592    2      1      
iter:  16  13:06:02  -7.73  -4.90  -538.374372    2      1      

Converged after 16 iterations.

Dipole moment: (-54.523867, -38.826991, 0.814094) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +345.849776
Potential:     -512.725635
External:        +0.000000
XC:            -387.579671
Entropy (-ST):   -2.027515
Local:          +17.094916
--------------------------
Free energy:   -539.388130
Extrapolated:  -538.374372

Fermi level: -5.11232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.13882    0.12575
  0   346     -5.09513    0.10159
  0   347     -5.08725    0.09726
  0   348     -5.07798    0.09222

  1   345     -5.17036    0.28496
  1   346     -5.15375    0.26761
  1   347     -5.08696    0.19420
  1   348     -5.05606    0.16131



Forces in eV/Ang:
  0 O    -0.00021   -0.01245    1.98678
  1 Ru    0.00030   -0.01576   -2.35851
  2 Ru   -0.00005   -0.01094    1.49232
  3 O    -1.15621    0.00531   -0.57247
  4 O     1.15611    0.00530   -0.57242
  5 O    -0.00024   -0.02541   -0.18668
  6 O     0.00005   -0.02116    0.37605
  7 Ru    0.00046   -0.02094   -0.17808
  8 Ru    0.00059    0.01582    0.22196
  9 O    -0.79583   -0.00321    0.08357
 10 O     0.79572   -0.00313    0.08344
 11 O    -0.00074   -0.00937   -0.22051
 12 O     0.00004    0.06726    0.01763
 13 Ru    0.00477   -0.30956    0.07749
 14 Ru    0.00054   -0.00136   -0.01127
 15 O     0.00893    0.01040   -0.00008
 16 O    -0.00763    0.00963   -0.00096
 17 O     0.00284    0.11525    0.17092
 18 O    -0.00135    0.03215    0.03239
 19 Ru    0.00452   -0.28604   -0.17779
 20 Ru   -0.03231   -0.28152   -0.55575
 21 O     0.39243   -0.39201    0.13296
 22 O    -0.39606   -0.38812    0.13192
 23 O     0.00017    0.01150    0.39736
 24 O    -0.00002   -0.00522    1.96013
 25 Ru    0.00033    0.02753   -2.39067
 26 Ru   -0.00004    0.00274    1.52620
 27 O    -1.21309   -0.00646   -0.59905
 28 O     1.21297   -0.00647   -0.59901
 29 O    -0.00010    0.00517   -0.23864
 30 O    -0.00002    0.00494    0.36463
 31 Ru    0.00040    0.04546   -0.20077
 32 Ru    0.00014   -0.05210    0.31105
 33 O    -0.84508    0.00217    0.01316
 34 O     0.84499    0.00220    0.01310
 35 O    -0.00068   -0.03917   -0.24290
 36 O    -0.00055   -0.12252   -0.00092
 37 Ru    0.00505    0.11301    0.21190
 38 Ru   -0.00029    0.01887    0.01141
 39 O    -0.00179   -0.00488    0.00902
 40 O     0.00302   -0.00411    0.00882
 41 O    -0.00084   -0.01156   -0.01908
 42 O     0.00106    0.06672    0.01002
 43 Ru    0.00258    0.29452   -0.14690
 44 Ru    0.00568   -0.13744   -1.31002
 45 O     0.31086    0.69857    0.39018
 46 O    -0.30948    0.68952    0.39053
 47 O     0.00141   -0.06683    0.11293
 48 O    -0.00001    0.02332    1.98076
 49 Ru   -0.00020   -0.01239   -2.38298
 50 Ru   -0.00003    0.00768    1.50321
 51 O    -1.21300    0.00139   -0.59357
 52 O     1.21309    0.00139   -0.59358
 53 O    -0.00007    0.02128   -0.23476
 54 O    -0.00004    0.01031    0.37348
 55 Ru    0.00050   -0.01444   -0.20815
 56 Ru    0.00009    0.00213    0.30873
 57 O    -0.86059   -0.01323    0.02137
 58 O     0.86049   -0.01329    0.02095
 59 O    -0.00071    0.01605   -0.21820
 60 O    -0.00082    0.08029   -0.06845
 61 Ru    0.00199    0.14624    0.06049
 62 Ru    0.00044   -0.01551    0.03617
 63 O     0.01456    0.00190    0.00910
 64 O    -0.01325    0.00158    0.00896
 65 O     0.00037    0.02709    0.00637
 66 O     0.00104   -0.07119    0.00402
 67 Ru   -0.00102    0.04168   -0.13797
 68 Ru   -0.00124    0.13874   -0.14959
 69 O    -0.20527   -0.24708    0.29682
 70 O     0.20946   -0.25030    0.29785
 71 O     0.00236    0.06321    0.11614
 72 O     0.13546   -0.86765    4.98162
 73 N    -0.12207    0.89365   -5.18927
 74 O    -0.00145   -0.45678   -0.84687
 75 N     0.00185    0.49625    0.77275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.252627    1.278698   24.009758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219281    1.477410   22.907393    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207579    4.951931   25.656103    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206433    4.376964   24.647601    ( 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  13:34:32  -4.31   +inf  -538.408749    3      1      
iter:   2  13:38:57  -3.73  -3.03  -539.090721    3      1      
iter:   3  13:43:22  -4.28  -2.06  -538.455379    2      1      
iter:   4  13:47:48  -3.94  -2.58  -538.400684    3      1      
iter:   5  13:52:14  -4.66  -3.34  -538.389916    3      1      
iter:   6  13:56:38  -5.20  -3.53  -538.394365    3      1      
iter:   7  14:01:03  -5.90  -3.60  -538.389166    2      1      
iter:   8  14:05:28  -6.03  -4.17  -538.389132    2      1      
iter:   9  14:09:53  -6.53  -3.99  -538.387112    2      1      
iter:  10  14:14:18  -6.75  -4.26  -538.387723    2      1      
iter:  11  14:18:44  -6.74  -4.55  -538.387599    2      1      
iter:  12  14:23:09  -6.37  -4.17  -538.387503    2      1      
iter:  13  14:27:34  -6.62  -4.32  -538.387685    2      1      
iter:  14  14:31:59  -6.78  -4.69  -538.386857    2      1      
iter:  15  14:36:26  -7.20  -4.45  -538.387527    2      1      
iter:  16  14:40:52  -7.42  -4.71  -538.387727    2      1      

Converged after 16 iterations.

Dipole moment: (-54.524109, -38.819377, 0.810213) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +345.756238
Potential:     -512.668570
External:        +0.000000
XC:            -387.549141
Entropy (-ST):   -2.026792
Local:          +17.087142
--------------------------
Free energy:   -539.401123
Extrapolated:  -538.387727

Fermi level: -5.11526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.14191    0.12583
  0   346     -5.09830    0.10171
  0   347     -5.08978    0.09703
  0   348     -5.08096    0.09224

  1   345     -5.17363    0.28530
  1   346     -5.15672    0.26765
  1   347     -5.09025    0.19458
  1   348     -5.05895    0.16126



Forces in eV/Ang:
  0 O    -0.00022   -0.01247    1.98777
  1 Ru    0.00032   -0.01580   -2.35562
  2 Ru   -0.00005   -0.01100    1.49136
  3 O    -1.15526    0.00530   -0.57221
  4 O     1.15515    0.00529   -0.57215
  5 O    -0.00026   -0.02546   -0.18634
  6 O     0.00005   -0.02118    0.37653
  7 Ru    0.00045   -0.02101   -0.17671
  8 Ru    0.00064    0.01581    0.22329
  9 O    -0.79544   -0.00322    0.08384
 10 O     0.79532   -0.00314    0.08372
 11 O    -0.00075   -0.00938   -0.22026
 12 O     0.00003    0.06716    0.01751
 13 Ru    0.00503   -0.30809    0.07739
 14 Ru    0.00054   -0.00138   -0.01076
 15 O     0.00901    0.01039   -0.00002
 16 O    -0.00774    0.00954   -0.00094
 17 O     0.00334    0.11373    0.16619
 18 O    -0.00135    0.03180    0.03155
 19 Ru    0.00470   -0.28592   -0.17048
 20 Ru   -0.03924   -0.27446   -0.62833
 21 O     0.39333   -0.39187    0.13148
 22 O    -0.39722   -0.38942    0.12895
 23 O     0.00029    0.01133    0.39358
 24 O    -0.00002   -0.00521    1.96110
 25 Ru    0.00036    0.02754   -2.38776
 26 Ru   -0.00004    0.00277    1.52528
 27 O    -1.21215   -0.00644   -0.59879
 28 O     1.21202   -0.00645   -0.59875
 29 O    -0.00011    0.00516   -0.23819
 30 O    -0.00002    0.00496    0.36511
 31 Ru    0.00040    0.04551   -0.19940
 32 Ru    0.00014   -0.05207    0.31244
 33 O    -0.84470    0.00217    0.01344
 34 O     0.84462    0.00220    0.01339
 35 O    -0.00067   -0.03920   -0.24281
 36 O    -0.00059   -0.12196   -0.00131
 37 Ru    0.00529    0.11249    0.21177
 38 Ru   -0.00030    0.01878    0.01190
 39 O    -0.00167   -0.00490    0.00904
 40 O     0.00288   -0.00405    0.00880
 41 O    -0.00080   -0.01178   -0.01748
 42 O     0.00104    0.06646    0.00923
 43 Ru    0.00277    0.29362   -0.14128
 44 Ru    0.00549   -0.13569   -1.31195
 45 O     0.31210    0.69948    0.38690
 46 O    -0.31073    0.69127    0.38622
 47 O     0.00146   -0.06668    0.11119
 48 O    -0.00001    0.02333    1.98173
 49 Ru   -0.00022   -0.01237   -2.38015
 50 Ru   -0.00003    0.00770    1.50229
 51 O    -1.21206    0.00138   -0.59331
 52 O     1.21215    0.00138   -0.59332
 53 O    -0.00007    0.02136   -0.23430
 54 O    -0.00004    0.01031    0.37395
 55 Ru    0.00050   -0.01443   -0.20682
 56 Ru    0.00008    0.00210    0.31015
 57 O    -0.86018   -0.01322    0.02160
 58 O     0.86006   -0.01329    0.02116
 59 O    -0.00070    0.01610   -0.21811
 60 O    -0.00087    0.07958   -0.06857
 61 Ru    0.00209    0.14612    0.06086
 62 Ru    0.00043   -0.01543    0.03678
 63 O     0.01466    0.00197    0.00943
 64 O    -0.01342    0.00164    0.00930
 65 O     0.00041    0.02714    0.00824
 66 O     0.00102   -0.07052    0.00327
 67 Ru   -0.00111    0.04198   -0.13315
 68 Ru   -0.00150    0.13748   -0.15043
 69 O    -0.20561   -0.24698    0.29736
 70 O     0.20982   -0.25024    0.29832
 71 O     0.00242    0.06337    0.11378
 72 O     0.12535   -0.81681    4.69689
 73 N    -0.10977    0.82146   -4.82080
 74 O    -0.00118   -0.45517   -0.84438
 75 N     0.00093    0.48950    0.77435

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.253318    1.278932   24.012572    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218269    1.479360   22.899528    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207628    4.953001   25.655556    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206459    4.377248   24.649234    ( 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  15:12:43  -3.28   +inf  -538.752204    3      1      
iter:   2  15:17:07  -2.14  -2.21  -562.677810    3      1      
iter:   3  15:21:32  -2.13  -1.46  -540.927078    2      1      
iter:   4  15:25:57  -2.89  -1.88  -539.273912    4      1      
iter:   5  15:30:22  -3.20  -2.23  -538.804894    3      1      
iter:   6  15:34:46  -3.83  -2.52  -538.615632    3      1      
iter:   7  15:39:12  -3.02  -2.71  -539.954507    4      1      
iter:   8  15:43:36  -3.07  -2.03  -538.489834    3      1      
iter:   9  15:48:00  -4.14  -2.91  -538.438557    3      1      
iter:  10  15:52:25  -4.48  -2.74  -538.436831    3      1      
iter:  11  15:56:49  -4.91  -3.81  -538.438504    2      1      
iter:  12  16:01:13  -5.21  -3.66  -538.436017    2      1      
iter:  13  16:05:39  -5.51  -3.54  -538.435985    2      1      
iter:  14  16:10:04  -5.57  -3.84  -538.433320    2      1      
iter:  15  16:14:29  -6.23  -3.88  -538.437077    2      1      
iter:  16  16:18:53  -5.60  -3.86  -538.433471    2      1      
iter:  17  16:23:18  -5.34  -4.09  -538.430831    2      1      
iter:  18  16:27:44  -5.52  -3.67  -538.434283    2      1      
iter:  19  16:32:10  -5.95  -4.37  -538.433250    2      1      
iter:  20  16:36:37  -6.34  -4.08  -538.436468    2      1      
iter:  21  16:41:02  -6.40  -3.90  -538.433629    2      1      
iter:  22  16:45:27  -6.81  -4.19  -538.434456    2      1      
iter:  23  16:49:49  -7.42  -4.52  -538.434619    2      1      

Converged after 23 iterations.

Dipole moment: (-54.525119, -38.791917, 0.801282) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +344.895139
Potential:     -512.015016
External:        +0.000000
XC:            -387.373201
Entropy (-ST):   -2.026442
Local:          +17.071680
--------------------------
Free energy:   -539.447840
Extrapolated:  -538.434619

Fermi level: -5.12360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15042    0.12592
  0   346     -5.10640    0.10157
  0   347     -5.09802    0.09698
  0   348     -5.08914    0.09215

  1   345     -5.18186    0.28518
  1   346     -5.16520    0.26779
  1   347     -5.09835    0.19431
  1   348     -5.06749    0.16146



Forces in eV/Ang:
  0 O    -0.00024   -0.01240    1.98590
  1 Ru    0.00036   -0.01586   -2.35742
  2 Ru   -0.00005   -0.01097    1.49269
  3 O    -1.15576    0.00533   -0.57214
  4 O     1.15563    0.00532   -0.57208
  5 O    -0.00028   -0.02542   -0.18618
  6 O     0.00005   -0.02115    0.37734
  7 Ru    0.00045   -0.02104   -0.17647
  8 Ru    0.00070    0.01595    0.22313
  9 O    -0.79563   -0.00316    0.08395
 10 O     0.79552   -0.00308    0.08384
 11 O    -0.00076   -0.00935   -0.21949
 12 O     0.00002    0.06688    0.01798
 13 Ru    0.00539   -0.30446    0.07474
 14 Ru    0.00053   -0.00130   -0.01178
 15 O     0.00926    0.01057   -0.00006
 16 O    -0.00804    0.00961   -0.00105
 17 O     0.00414    0.10977    0.15556
 18 O    -0.00132    0.03193    0.03214
 19 Ru    0.00480   -0.28255   -0.16275
 20 Ru   -0.04855   -0.25933   -0.79412
 21 O     0.39484   -0.39145    0.12145
 22 O    -0.39900   -0.39088    0.11693
 23 O     0.00059    0.01215    0.37897
 24 O    -0.00003   -0.00529    1.95919
 25 Ru    0.00039    0.02763   -2.38965
 26 Ru   -0.00004    0.00271    1.52664
 27 O    -1.21267   -0.00645   -0.59872
 28 O     1.21252   -0.00646   -0.59867
 29 O    -0.00011    0.00508   -0.23749
 30 O    -0.00002    0.00499    0.36583
 31 Ru    0.00039    0.04560   -0.19914
 32 Ru    0.00014   -0.05206    0.31261
 33 O    -0.84491    0.00214    0.01353
 34 O     0.84483    0.00218    0.01350
 35 O    -0.00067   -0.03933   -0.24232
 36 O    -0.00067   -0.12096   -0.00124
 37 Ru    0.00563    0.11116    0.20896
 38 Ru   -0.00032    0.01848    0.01145
 39 O    -0.00138   -0.00503    0.00895
 40 O     0.00254   -0.00407    0.00865
 41 O    -0.00076   -0.01205   -0.01635
 42 O     0.00104    0.06500    0.00924
 43 Ru    0.00292    0.28807   -0.13553
 44 Ru    0.00528   -0.13290   -1.31143
 45 O     0.31143    0.70129    0.37637
 46 O    -0.31000    0.69415    0.37430
 47 O     0.00155   -0.06717    0.10781
 48 O    -0.00001    0.02335    1.97982
 49 Ru   -0.00025   -0.01240   -2.38209
 50 Ru   -0.00003    0.00773    1.50363
 51 O    -1.21256    0.00136   -0.59320
 52 O     1.21267    0.00136   -0.59322
 53 O    -0.00007    0.02137   -0.23355
 54 O    -0.00003    0.01025    0.37470
 55 Ru    0.00051   -0.01448   -0.20670
 56 Ru    0.00007    0.00205    0.31032
 57 O    -0.86036   -0.01325    0.02163
 58 O     0.86023   -0.01332    0.02117
 59 O    -0.00070    0.01620   -0.21760
 60 O    -0.00095    0.07806   -0.06818
 61 Ru    0.00223    0.14598    0.05970
 62 Ru    0.00041   -0.01521    0.03631
 63 O     0.01484    0.00195    0.00933
 64 O    -0.01370    0.00162    0.00919
 65 O     0.00046    0.02658    0.01032
 66 O     0.00101   -0.06907    0.00343
 67 Ru   -0.00124    0.04299   -0.13272
 68 Ru   -0.00180    0.13860   -0.14808
 69 O    -0.20701   -0.24811    0.29651
 70 O     0.21122   -0.25142    0.29736
 71 O     0.00254    0.06310    0.10594
 72 O     0.08511   -0.59841    3.49299
 73 N    -0.06010    0.56823   -3.42110
 74 O    -0.00100   -0.40378   -0.75202
 75 N     0.00049    0.43207    0.68595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.253920    1.279349   24.014400    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217381    1.480997   22.893173    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207636    4.953641   25.654902    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206484    4.377475   24.651348    ( 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  17:40:40  -3.55   +inf  -538.496537    3      1      
iter:   2  17:45:04  -3.79  -2.94  -538.820573    3      1      
iter:   3  17:49:29  -3.68  -2.33  -538.648717    3      1      
iter:   4  17:53:54  -4.13  -2.29  -538.487075    3      1      
iter:   5  17:58:18  -4.18  -2.99  -538.480026    3      1      
iter:   6  18:02:43  -4.37  -3.00  -538.478443    3      1      
iter:   7  18:07:08  -5.08  -3.22  -538.467546    2      1      
iter:   8  18:11:33  -5.45  -3.62  -538.464565    2      1      
iter:   9  18:15:56  -5.61  -3.76  -538.462844    2      1      
iter:  10  18:20:21  -5.25  -4.00  -538.459602    2      1      
iter:  11  18:24:46  -5.65  -3.85  -538.464437    2      1      
iter:  12  18:29:11  -5.52  -3.80  -538.460013    2      1      
iter:  13  18:33:37  -5.87  -4.01  -538.459214    2      1      
iter:  14  18:38:04  -6.21  -3.76  -538.462179    2      1      
iter:  15  18:42:29  -6.43  -4.24  -538.461631    2      1      
iter:  16  18:46:53  -6.85  -4.41  -538.461591    2      1      
iter:  17  18:51:18  -7.10  -4.74  -538.461769    2      1      
iter:  18  18:55:42  -7.32  -4.81  -538.462094    2      1      
iter:  19  19:00:05  -7.79  -4.68  -538.461801    2      1      

Converged after 19 iterations.

Dipole moment: (-54.525758, -38.769918, 0.798419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +344.408785
Potential:     -511.655611
External:        +0.000000
XC:            -387.281189
Entropy (-ST):   -2.025466
Local:          +17.078947
--------------------------
Free energy:   -539.474534
Extrapolated:  -538.461801

Fermi level: -5.12630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15340    0.12607
  0   346     -5.10911    0.10158
  0   347     -5.10052    0.09687
  0   348     -5.09180    0.09213

  1   345     -5.18463    0.28525
  1   346     -5.16805    0.26794
  1   347     -5.10106    0.19432
  1   348     -5.07031    0.16158



Forces in eV/Ang:
  0 O    -0.00025   -0.01240    1.98618
  1 Ru    0.00039   -0.01601   -2.35846
  2 Ru   -0.00005   -0.01097    1.49170
  3 O    -1.15547    0.00531   -0.57254
  4 O     1.15533    0.00530   -0.57247
  5 O    -0.00031   -0.02544   -0.18659
  6 O     0.00006   -0.02114    0.37588
  7 Ru    0.00045   -0.02118   -0.17796
  8 Ru    0.00076    0.01605    0.22204
  9 O    -0.79547   -0.00314    0.08337
 10 O     0.79536   -0.00305    0.08327
 11 O    -0.00077   -0.00934   -0.22045
 12 O     0.00002    0.06669    0.01742
 13 Ru    0.00571   -0.30154    0.07210
 14 Ru    0.00053   -0.00137   -0.01224
 15 O     0.00942    0.01074   -0.00028
 16 O    -0.00823    0.00968   -0.00133
 17 O     0.00483    0.10660    0.14443
 18 O    -0.00132    0.03187    0.03197
 19 Ru    0.00497   -0.27844   -0.15470
 20 Ru   -0.05718   -0.24603   -0.91072
 21 O     0.39419   -0.38956    0.11788
 22 O    -0.39861   -0.39079    0.11158
 23 O     0.00096    0.01222    0.37039
 24 O    -0.00003   -0.00524    1.95943
 25 Ru    0.00043    0.02776   -2.39065
 26 Ru   -0.00004    0.00281    1.52569
 27 O    -1.21238   -0.00643   -0.59911
 28 O     1.21222   -0.00644   -0.59906
 29 O    -0.00011    0.00508   -0.23749
 30 O    -0.00002    0.00505    0.36428
 31 Ru    0.00039    0.04572   -0.20065
 32 Ru    0.00014   -0.05190    0.31181
 33 O    -0.84477    0.00211    0.01297
 34 O     0.84469    0.00214    0.01294
 35 O    -0.00066   -0.03938   -0.24333
 36 O    -0.00073   -0.12004   -0.00213
 37 Ru    0.00594    0.11006    0.20634
 38 Ru   -0.00033    0.01847    0.01104
 39 O    -0.00136   -0.00517    0.00876
 40 O     0.00248   -0.00411    0.00839
 41 O    -0.00073   -0.01227   -0.01601
 42 O     0.00103    0.06429    0.00819
 43 Ru    0.00313    0.28158   -0.13004
 44 Ru    0.00507   -0.13259   -1.31207
 45 O     0.30994    0.70112    0.37101
 46 O    -0.30847    0.69509    0.36764
 47 O     0.00160   -0.06756    0.10807
 48 O    -0.00001    0.02330    1.98004
 49 Ru   -0.00027   -0.01238   -2.38332
 50 Ru   -0.00003    0.00764    1.50267
 51 O    -1.21224    0.00136   -0.59357
 52 O     1.21236    0.00137   -0.59359
 53 O    -0.00007    0.02139   -0.23362
 54 O    -0.00003    0.01018    0.37312
 55 Ru    0.00052   -0.01447   -0.20827
 56 Ru    0.00006    0.00181    0.30957
 57 O    -0.86024   -0.01324    0.02107
 58 O     0.86011   -0.01331    0.02057
 59 O    -0.00069    0.01624   -0.21857
 60 O    -0.00102    0.07676   -0.06891
 61 Ru    0.00235    0.14599    0.05743
 62 Ru    0.00039   -0.01516    0.03591
 63 O     0.01481    0.00194    0.00894
 64 O    -0.01376    0.00160    0.00881
 65 O     0.00050    0.02611    0.01105
 66 O     0.00100   -0.06815    0.00239
 67 Ru   -0.00134    0.04438   -0.13120
 68 Ru   -0.00208    0.14073   -0.14771
 69 O    -0.20737   -0.24841    0.29560
 70 O     0.21159   -0.25175    0.29635
 71 O     0.00262    0.06362    0.10377
 72 O     0.05501   -0.44435    2.64775
 73 N    -0.01474    0.40413   -2.44070
 74 O    -0.00074   -0.32251   -0.60941
 75 N     0.00007    0.34428    0.54363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.254534    1.279763   24.016248    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216452    1.482641   22.886688    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207649    4.954252   25.654107    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206506    4.377806   24.653560    ( 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  20:04:21  -3.53   +inf  -538.515965    3      1      
iter:   2  20:08:45  -3.96  -2.98  -538.544741    3      1      
iter:   3  20:13:10  -3.75  -2.73  -538.854466    2      1      
iter:   4  20:17:34  -4.01  -2.18  -538.496897    3      1      
iter:   5  20:21:59  -3.97  -3.06  -538.531376    3      1      
iter:   6  20:26:24  -4.37  -2.78  -538.494030    3      1      
iter:   7  20:30:49  -5.02  -3.29  -538.487364    2      1      
iter:   8  20:35:14  -5.40  -3.60  -538.485482    2      1      
iter:   9  20:39:38  -5.46  -3.63  -538.481519    2      1      
iter:  10  20:44:03  -5.42  -4.15  -538.480760    2      1      
iter:  11  20:48:28  -5.57  -4.03  -538.482989    2      1      
iter:  12  20:52:52  -5.61  -4.06  -538.483128    2      1      
iter:  13  20:57:18  -5.70  -3.73  -538.480198    2      1      
iter:  14  21:01:44  -6.20  -4.19  -538.479211    2      1      
iter:  15  21:06:09  -6.74  -3.93  -538.480111    2      1      
iter:  16  21:10:33  -6.69  -4.19  -538.482374    2      1      
iter:  17  21:14:58  -6.97  -4.16  -538.481422    2      1      
iter:  18  21:19:24  -7.12  -4.52  -538.480154    2      1      
iter:  19  21:23:51  -7.24  -4.15  -538.480834    2      1      
iter:  20  21:28:17  -7.63  -4.64  -538.481089    2      1      

Converged after 20 iterations.

Dipole moment: (-54.526414, -38.748139, 0.796564) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +344.018531
Potential:     -511.365042
External:        +0.000000
XC:            -387.199053
Entropy (-ST):   -2.024688
Local:          +17.076818
--------------------------
Free energy:   -539.493432
Extrapolated:  -538.481089

Fermi level: -5.12807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15530    0.12614
  0   346     -5.11077    0.10152
  0   347     -5.10209    0.09676
  0   348     -5.09347    0.09208

  1   345     -5.18649    0.28535
  1   346     -5.16993    0.26807
  1   347     -5.10273    0.19422
  1   348     -5.07218    0.16169



Forces in eV/Ang:
  0 O    -0.00027   -0.01230    1.98639
  1 Ru    0.00042   -0.01610   -2.35872
  2 Ru   -0.00005   -0.01086    1.49120
  3 O    -1.15551    0.00532   -0.57293
  4 O     1.15535    0.00530   -0.57286
  5 O    -0.00033   -0.02537   -0.18691
  6 O     0.00006   -0.02110    0.37561
  7 Ru    0.00045   -0.02125   -0.17801
  8 Ru    0.00081    0.01624    0.22212
  9 O    -0.79543   -0.00312    0.08334
 10 O     0.79533   -0.00303    0.08324
 11 O    -0.00078   -0.00928   -0.22026
 12 O     0.00001    0.06653    0.01738
 13 Ru    0.00603   -0.29835    0.07001
 14 Ru    0.00052   -0.00119   -0.01276
 15 O     0.00968    0.01086   -0.00014
 16 O    -0.00854    0.00971   -0.00126
 17 O     0.00560    0.10355    0.13175
 18 O    -0.00131    0.03211    0.03246
 19 Ru    0.00513   -0.27487   -0.14823
 20 Ru   -0.06592   -0.23257   -1.03977
 21 O     0.39400   -0.38807    0.11456
 22 O    -0.39865   -0.39117    0.10630
 23 O     0.00128    0.01270    0.36168
 24 O    -0.00003   -0.00526    1.95954
 25 Ru    0.00046    0.02794   -2.39105
 26 Ru   -0.00004    0.00282    1.52526
 27 O    -1.21241   -0.00637   -0.59947
 28 O     1.21223   -0.00638   -0.59941
 29 O    -0.00012    0.00510   -0.23738
 30 O    -0.00002    0.00512    0.36392
 31 Ru    0.00039    0.04590   -0.20070
 32 Ru    0.00014   -0.05175    0.31220
 33 O    -0.84476    0.00214    0.01292
 34 O     0.84468    0.00218    0.01291
 35 O    -0.00065   -0.03943   -0.24325
 36 O    -0.00079   -0.11898   -0.00245
 37 Ru    0.00625    0.10889    0.20425
 38 Ru   -0.00034    0.01835    0.01094
 39 O    -0.00112   -0.00519    0.00890
 40 O     0.00220   -0.00404    0.00847
 41 O    -0.00070   -0.01243   -0.01498
 42 O     0.00103    0.06359    0.00793
 43 Ru    0.00333    0.27613   -0.12548
 44 Ru    0.00485   -0.13124   -1.31183
 45 O     0.30882    0.70165    0.36590
 46 O    -0.30730    0.69678    0.36108
 47 O     0.00166   -0.06794    0.10829
 48 O    -0.00002    0.02322    1.98018
 49 Ru   -0.00029   -0.01250   -2.38379
 50 Ru   -0.00003    0.00751    1.50219
 51 O    -1.21226    0.00130   -0.59391
 52 O     1.21239    0.00131   -0.59392
 53 O    -0.00007    0.02129   -0.23353
 54 O    -0.00003    0.01006    0.37279
 55 Ru    0.00052   -0.01458   -0.20835
 56 Ru    0.00005    0.00153    0.30998
 57 O    -0.86026   -0.01329    0.02102
 58 O     0.86012   -0.01336    0.02050
 59 O    -0.00068    0.01624   -0.21847
 60 O    -0.00109    0.07528   -0.06898
 61 Ru    0.00247    0.14569    0.05631
 62 Ru    0.00038   -0.01523    0.03572
 63 O     0.01485    0.00190    0.00914
 64 O    -0.01389    0.00156    0.00900
 65 O     0.00054    0.02549    0.01235
 66 O     0.00100   -0.06756    0.00217
 67 Ru   -0.00144    0.04529   -0.13073
 68 Ru   -0.00237    0.14189   -0.14595
 69 O    -0.20815   -0.24908    0.29576
 70 O     0.21237   -0.25247    0.29642
 71 O     0.00270    0.06364    0.10101
 72 O     0.02550   -0.29887    1.86113
 73 N     0.02173    0.26898   -1.50294
 74 O    -0.00048   -0.22797   -0.44669
 75 N     0.00092    0.24681    0.39284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.255154    1.280082   24.018701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215430    1.484497   22.879847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207671    4.954896   25.653175    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206554    4.378261   24.655877    ( 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  22:06:30  -3.45   +inf  -538.550686    3      1      
iter:   2  22:10:54  -3.70  -2.94  -538.844059    3      1      
iter:   3  22:15:18  -3.68  -2.19  -538.783600    3      1      
iter:   4  22:19:42  -3.75  -2.40  -538.548965    3      1      
iter:   5  22:24:06  -3.98  -2.64  -538.569125    3      1      
iter:   6  22:28:30  -4.22  -2.71  -538.519565    3      1      
iter:   7  22:32:55  -4.78  -3.14  -538.501082    2      1      
iter:   8  22:37:18  -5.26  -3.49  -538.494528    2      1      
iter:   9  22:41:44  -5.60  -3.92  -538.495233    2      1      
iter:  10  22:46:10  -5.55  -3.95  -538.503415    2      1      
iter:  11  22:50:34  -5.26  -3.34  -538.490974    2      1      
iter:  12  22:54:57  -5.27  -3.65  -538.490853    2      1      
iter:  13  22:59:21  -5.82  -3.87  -538.491105    2      1      
iter:  14  23:03:45  -5.98  -3.96  -538.492066    2      1      
iter:  15  23:08:10  -6.00  -4.24  -538.491280    2      1      
iter:  16  23:12:36  -6.20  -3.98  -538.492849    2      1      
iter:  17  23:17:00  -6.82  -4.42  -538.493190    2      1      
iter:  18  23:21:24  -7.28  -4.54  -538.492792    2      1      
iter:  19  23:25:44  -7.35  -4.63  -538.492575    2      1      
iter:  20  23:30:03  -7.36  -4.40  -538.493045    2      1      
iter:  21  23:34:21  -7.55  -4.84  -538.492939    2      1      

Converged after 21 iterations.

Dipole moment: (-54.527150, -38.723695, 0.794668) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +343.623735
Potential:     -511.074341
External:        +0.000000
XC:            -387.109889
Entropy (-ST):   -2.024014
Local:          +17.079563
--------------------------
Free energy:   -539.504947
Extrapolated:  -538.492939

Fermi level: -5.12975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15717    0.12625
  0   346     -5.11233    0.10146
  0   347     -5.10361    0.09667
  0   348     -5.09507    0.09204

  1   345     -5.18829    0.28547
  1   346     -5.17176    0.26823
  1   347     -5.10438    0.19418
  1   348     -5.07401    0.16184



Forces in eV/Ang:
  0 O    -0.00028   -0.01247    1.98609
  1 Ru    0.00045   -0.01604   -2.35904
  2 Ru   -0.00006   -0.01111    1.49171
  3 O    -1.15551    0.00539   -0.57286
  4 O     1.15534    0.00538   -0.57279
  5 O    -0.00036   -0.02558   -0.18705
  6 O     0.00006   -0.02117    0.37590
  7 Ru    0.00045   -0.02123   -0.17756
  8 Ru    0.00087    0.01613    0.22228
  9 O    -0.79543   -0.00304    0.08354
 10 O     0.79532   -0.00296    0.08345
 11 O    -0.00078   -0.00938   -0.22037
 12 O     0.00001    0.06620    0.01720
 13 Ru    0.00637   -0.29443    0.06776
 14 Ru    0.00052   -0.00143   -0.01327
 15 O     0.00981    0.01102   -0.00015
 16 O    -0.00872    0.00976   -0.00134
 17 O     0.00627    0.09964    0.12040
 18 O    -0.00131    0.03166    0.03275
 19 Ru    0.00534   -0.27101   -0.14058
 20 Ru   -0.07509   -0.21689   -1.19337
 21 O     0.39408   -0.38645    0.10943
 22 O    -0.39911   -0.39171    0.09919
 23 O     0.00170    0.01266    0.35052
 24 O    -0.00003   -0.00538    1.95927
 25 Ru    0.00050    0.02761   -2.39114
 26 Ru   -0.00004    0.00272    1.52567
 27 O    -1.21245   -0.00659   -0.59946
 28 O     1.21226   -0.00660   -0.59940
 29 O    -0.00012    0.00496   -0.23709
 30 O    -0.00002    0.00513    0.36430
 31 Ru    0.00038    0.04567   -0.20022
 32 Ru    0.00014   -0.05176    0.31273
 33 O    -0.84477    0.00197    0.01315
 34 O     0.84470    0.00202    0.01315
 35 O    -0.00065   -0.03955   -0.24356
 36 O    -0.00086   -0.11800   -0.00297
 37 Ru    0.00659    0.10683    0.20180
 38 Ru   -0.00035    0.01809    0.01044
 39 O    -0.00100   -0.00546    0.00881
 40 O     0.00203   -0.00420    0.00832
 41 O    -0.00066   -0.01265   -0.01499
 42 O     0.00102    0.06250    0.00752
 43 Ru    0.00359    0.26953   -0.12070
 44 Ru    0.00459   -0.13001   -1.31156
 45 O     0.30795    0.70214    0.35957
 46 O    -0.30647    0.69863    0.35332
 47 O     0.00173   -0.06847    0.10864
 48 O    -0.00002    0.02351    1.97984
 49 Ru   -0.00031   -0.01221   -2.38387
 50 Ru   -0.00003    0.00786    1.50270
 51 O    -1.21232    0.00145   -0.59389
 52 O     1.21246    0.00145   -0.59391
 53 O    -0.00006    0.02162   -0.23328
 54 O    -0.00003    0.01011    0.37306
 55 Ru    0.00053   -0.01438   -0.20796
 56 Ru    0.00004    0.00173    0.31053
 57 O    -0.86030   -0.01321    0.02121
 58 O     0.86015   -0.01328    0.02066
 59 O    -0.00067    0.01646   -0.21872
 60 O    -0.00115    0.07390   -0.06922
 61 Ru    0.00261    0.14599    0.05452
 62 Ru    0.00037   -0.01476    0.03541
 63 O     0.01493    0.00204    0.00903
 64 O    -0.01407    0.00169    0.00889
 65 O     0.00059    0.02514    0.01340
 66 O     0.00099   -0.06583    0.00180
 67 Ru   -0.00154    0.04699   -0.13020
 68 Ru   -0.00271    0.14353   -0.14542
 69 O    -0.20895   -0.24942    0.29543
 70 O     0.21316   -0.25285    0.29598
 71 O     0.00280    0.06433    0.09746
 72 O    -0.00827   -0.13881    0.99266
 73 N     0.06446    0.10372   -0.42932
 74 O    -0.00020   -0.11114   -0.24889
 75 N     0.00262    0.13270    0.20501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.255795    1.280442   24.020937    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214407    1.486379   22.872722    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207690    4.955399   25.652098    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206578    4.378768   24.658391    ( 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  00:30:05  -3.44   +inf  -538.613058    3      1      
iter:   2  00:34:29  -3.16  -2.72  -541.242123    4      1      
iter:   3  00:38:54  -3.14  -1.82  -539.088634    3      1      
iter:   4  00:43:18  -3.68  -2.22  -538.527682    3      1      
iter:   5  00:47:43  -4.32  -2.91  -538.517106    3      1      
iter:   6  00:52:07  -4.53  -3.06  -538.510173    3      1      
iter:   7  00:56:31  -5.08  -3.25  -538.499070    3      1      
iter:   8  01:00:56  -5.39  -3.73  -538.496137    2      1      
iter:   9  01:05:19  -5.60  -3.78  -538.500983    1      1      
iter:  10  01:09:43  -5.32  -3.60  -538.494011    2      1      
iter:  11  01:14:08  -5.26  -3.91  -538.491814    2      1      
iter:  12  01:18:32  -5.60  -3.68  -538.498780    2      1      
iter:  13  01:22:57  -5.42  -3.65  -538.497514    2      1      
iter:  14  01:27:22  -5.55  -3.73  -538.494748    2      1      
iter:  15  01:31:48  -5.73  -4.40  -538.493272    2      1      
iter:  16  01:36:13  -6.30  -4.00  -538.495073    2      1      
iter:  17  01:40:39  -6.64  -4.60  -538.495134    2      1      
iter:  18  01:45:05  -6.91  -4.68  -538.494840    2      1      
iter:  19  01:49:29  -7.26  -4.69  -538.495227    2      1      
iter:  20  01:53:55  -7.48  -4.57  -538.495045    2      1      

Converged after 20 iterations.

Dipole moment: (-54.527875, -38.700391, 0.794405) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +343.346058
Potential:     -510.863733
External:        +0.000000
XC:            -387.041026
Entropy (-ST):   -2.022782
Local:          +17.075047
--------------------------
Free energy:   -539.506436
Extrapolated:  -538.495045

Fermi level: -5.13012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15791    0.12645
  0   346     -5.11280    0.10151
  0   347     -5.10376    0.09655
  0   348     -5.09543    0.09203

  1   345     -5.18872    0.28553
  1   346     -5.17232    0.26842
  1   347     -5.10485    0.19429
  1   348     -5.07448    0.16195



Forces in eV/Ang:
  0 O    -0.00030   -0.01233    1.98615
  1 Ru    0.00049   -0.01619   -2.35974
  2 Ru   -0.00006   -0.01094    1.49222
  3 O    -1.15624    0.00538   -0.57289
  4 O     1.15606    0.00536   -0.57282
  5 O    -0.00038   -0.02548   -0.18752
  6 O     0.00007   -0.02111    0.37608
  7 Ru    0.00044   -0.02134   -0.17789
  8 Ru    0.00094    0.01633    0.22172
  9 O    -0.79548   -0.00302    0.08294
 10 O     0.79538   -0.00294    0.08286
 11 O    -0.00079   -0.00934   -0.22067
 12 O     0.00000    0.06603    0.01747
 13 Ru    0.00670   -0.29163    0.06596
 14 Ru    0.00052   -0.00142   -0.01311
 15 O     0.01011    0.01116    0.00024
 16 O    -0.00906    0.00978   -0.00102
 17 O     0.00704    0.09596    0.10731
 18 O    -0.00129    0.03165    0.03324
 19 Ru    0.00549   -0.26746   -0.13032
 20 Ru   -0.08400   -0.20110   -1.35921
 21 O     0.39428   -0.38508    0.10495
 22 O    -0.39961   -0.39253    0.09246
 23 O     0.00193    0.01290    0.34247
 24 O    -0.00004   -0.00538    1.95920
 25 Ru    0.00053    0.02791   -2.39204
 26 Ru   -0.00004    0.00279    1.52633
 27 O    -1.21316   -0.00650   -0.59947
 28 O     1.21296   -0.00651   -0.59941
 29 O    -0.00012    0.00497   -0.23714
 30 O    -0.00002    0.00521    0.36426
 31 Ru    0.00038    0.04587   -0.20060
 32 Ru    0.00014   -0.05162    0.31245
 33 O    -0.84485    0.00199    0.01249
 34 O     0.84478    0.00204    0.01251
 35 O    -0.00064   -0.03964   -0.24407
 36 O    -0.00092   -0.11704   -0.00303
 37 Ru    0.00692    0.10607    0.19985
 38 Ru   -0.00036    0.01807    0.01111
 39 O    -0.00078   -0.00550    0.00919
 40 O     0.00176   -0.00414    0.00863
 41 O    -0.00063   -0.01254   -0.01386
 42 O     0.00102    0.06147    0.00724
 43 Ru    0.00380    0.26360   -0.11339
 44 Ru    0.00435   -0.12772   -1.31153
 45 O     0.30705    0.70318    0.35316
 46 O    -0.30555    0.70108    0.34517
 47 O     0.00177   -0.06901    0.10982
 48 O    -0.00002    0.02339    1.97983
 49 Ru   -0.00034   -0.01238   -2.38497
 50 Ru   -0.00003    0.00762    1.50328
 51 O    -1.21302    0.00137   -0.59385
 52 O     1.21317    0.00137   -0.59388
 53 O    -0.00006    0.02150   -0.23334
 54 O    -0.00003    0.00998    0.37314
 55 Ru    0.00054   -0.01447   -0.20848
 56 Ru    0.00003    0.00143    0.31029
 57 O    -0.86037   -0.01324    0.02055
 58 O     0.86021   -0.01332    0.01997
 59 O    -0.00067    0.01652   -0.21916
 60 O    -0.00122    0.07246   -0.06903
 61 Ru    0.00274    0.14601    0.05404
 62 Ru    0.00035   -0.01474    0.03611
 63 O     0.01514    0.00198    0.00932
 64 O    -0.01438    0.00163    0.00918
 65 O     0.00063    0.02433    0.01525
 66 O     0.00099   -0.06463    0.00148
 67 Ru   -0.00164    0.04815   -0.12731
 68 Ru   -0.00304    0.14403   -0.14395
 69 O    -0.21001   -0.25006    0.29515
 70 O     0.21421   -0.25354    0.29559
 71 O     0.00287    0.06475    0.09526
 72 O    -0.03941    0.00486    0.22252
 73 N     0.10538   -0.05938    0.55605
 74 O     0.00010    0.01590   -0.03532
 75 N     0.00423    0.00534   -0.00756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.256436    1.280801   24.023174    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213384    1.488260   22.865603    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207709    4.955904   25.651024    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206601    4.379274   24.660901    ( 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  02:53:21  -3.43   +inf  -538.591783    3      1      
iter:   2  02:57:46  -3.17  -2.70  -541.176692    3      1      
iter:   3  03:02:10  -3.19  -1.81  -538.815362    3      1      
iter:   4  03:06:35  -3.80  -2.38  -538.511511    3      1      
iter:   5  03:11:01  -4.04  -2.96  -538.590032    2      1      
iter:   6  03:15:25  -4.29  -2.64  -538.500878    3      1      
iter:   7  03:19:50  -4.99  -3.33  -538.492771    2      1      
iter:   8  03:24:15  -5.35  -3.68  -538.488391    2      1      
iter:   9  03:28:38  -5.72  -3.74  -538.488866    2      1      
iter:  10  03:33:03  -5.58  -3.81  -538.494480    2      1      
iter:  11  03:37:28  -5.30  -3.53  -538.487018    2      1      
iter:  12  03:41:53  -5.51  -4.07  -538.486224    2      1      
iter:  13  03:46:17  -5.60  -3.92  -538.488362    2      1      
iter:  14  03:50:43  -5.63  -3.75  -538.489261    2      1      
iter:  15  03:55:07  -5.85  -3.92  -538.485126    2      1      
iter:  16  03:59:31  -6.24  -3.93  -538.485830    2      1      
iter:  17  04:03:55  -6.47  -4.02  -538.487770    2      1      
iter:  18  04:08:17  -6.85  -4.48  -538.487269    2      1      
iter:  19  04:12:37  -7.12  -4.64  -538.487188    2      1      
iter:  20  04:16:56  -7.49  -4.72  -538.487462    2      1      

Converged after 20 iterations.

Dipole moment: (-54.528531, -38.676976, 0.794178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +343.149205
Potential:     -510.718299
External:        +0.000000
XC:            -386.981148
Entropy (-ST):   -2.021719
Local:          +17.073641
--------------------------
Free energy:   -539.498321
Extrapolated:  -538.487462

Fermi level: -5.13005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15801    0.12654
  0   346     -5.11274    0.10152
  0   347     -5.10332    0.09635
  0   348     -5.09532    0.09201

  1   345     -5.18895    0.28583
  1   346     -5.17239    0.26857
  1   347     -5.10492    0.19444
  1   348     -5.07449    0.16202



Forces in eV/Ang:
  0 O    -0.00031   -0.01224    1.98689
  1 Ru    0.00052   -0.01619   -2.35823
  2 Ru   -0.00006   -0.01089    1.49185
  3 O    -1.15570    0.00542   -0.57284
  4 O     1.15550    0.00540   -0.57276
  5 O    -0.00041   -0.02545   -0.18763
  6 O     0.00007   -0.02108    0.37663
  7 Ru    0.00044   -0.02135   -0.17665
  8 Ru    0.00100    0.01649    0.22289
  9 O    -0.79535   -0.00295    0.08348
 10 O     0.79525   -0.00287    0.08340
 11 O    -0.00080   -0.00929   -0.22038
 12 O    -0.00000    0.06586    0.01749
 13 Ru    0.00702   -0.28761    0.06424
 14 Ru    0.00051   -0.00121   -0.01324
 15 O     0.01019    0.01131    0.00027
 16 O    -0.00919    0.00983   -0.00105
 17 O     0.00775    0.09232    0.09286
 18 O    -0.00130    0.03170    0.03320
 19 Ru    0.00569   -0.26360   -0.12176
 20 Ru   -0.09290   -0.18441   -1.53210
 21 O     0.39398   -0.38329    0.10147
 22 O    -0.39965   -0.39296    0.08686
 23 O     0.00232    0.01333    0.33342
 24 O    -0.00004   -0.00545    1.95993
 25 Ru    0.00057    0.02796   -2.39057
 26 Ru   -0.00004    0.00275    1.52600
 27 O    -1.21263   -0.00652   -0.59940
 28 O     1.21241   -0.00652   -0.59933
 29 O    -0.00012    0.00489   -0.23689
 30 O    -0.00001    0.00523    0.36478
 31 Ru    0.00037    0.04595   -0.19933
 32 Ru    0.00014   -0.05158    0.31399
 33 O    -0.84476    0.00197    0.01304
 34 O     0.84470    0.00202    0.01307
 35 O    -0.00063   -0.03974   -0.24394
 36 O    -0.00098   -0.11593   -0.00332
 37 Ru    0.00724    0.10446    0.19810
 38 Ru   -0.00037    0.01770    0.01120
 39 O    -0.00074   -0.00556    0.00926
 40 O     0.00167   -0.00408    0.00863
 41 O    -0.00059   -0.01286   -0.01290
 42 O     0.00101    0.06050    0.00651
 43 Ru    0.00407    0.25748   -0.10708
 44 Ru    0.00409   -0.12624   -1.31232
 45 O     0.30611    0.70368    0.34751
 46 O    -0.30464    0.70305    0.33791
 47 O     0.00182   -0.06943    0.11108
 48 O    -0.00002    0.02338    1.98054
 49 Ru   -0.00036   -0.01243   -2.38351
 50 Ru   -0.00003    0.00761    1.50291
 51 O    -1.21248    0.00134   -0.59377
 52 O     1.21265    0.00135   -0.59380
 53 O    -0.00006    0.02154   -0.23308
 54 O    -0.00002    0.00991    0.37367
 55 Ru    0.00054   -0.01455   -0.20726
 56 Ru    0.00002    0.00129    0.31185
 57 O    -0.86030   -0.01328    0.02106
 58 O     0.86014   -0.01336    0.02046
 59 O    -0.00066    0.01657   -0.21901
 60 O    -0.00129    0.07082   -0.06903
 61 Ru    0.00287    0.14559    0.05306
 62 Ru    0.00034   -0.01462    0.03618
 63 O     0.01503    0.00193    0.00949
 64 O    -0.01438    0.00157    0.00935
 65 O     0.00068    0.02384    0.01661
 66 O     0.00098   -0.06358    0.00072
 67 Ru   -0.00174    0.04927   -0.12508
 68 Ru   -0.00337    0.14462   -0.14371
 69 O    -0.21103   -0.25051    0.29545
 70 O     0.21521   -0.25404    0.29577
 71 O     0.00295    0.06497    0.09310
 72 O    -0.07002    0.13759   -0.49896
 73 N     0.13002   -0.22481    1.45843
 74 O     0.00042    0.15199    0.19102
 75 N     0.00482   -0.12274   -0.23640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.257061    1.281162   24.025337    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212337    1.490128   22.858588    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207727    4.956441   25.650015    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206630    4.379767   24.663357    ( 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  04:55:12  -3.46   +inf  -538.518410    3      1      
iter:   2  04:59:37  -3.85  -2.97  -538.565364    3      1      
iter:   3  05:04:01  -3.75  -2.52  -538.652507    3      1      
iter:   4  05:08:25  -3.90  -2.35  -538.528295    2      1      
iter:   5  05:12:48  -4.11  -2.90  -538.486566    3      1      
iter:   6  05:17:12  -4.34  -2.95  -538.488330    3      1      
iter:   7  05:21:37  -5.01  -3.21  -538.474867    2      1      
iter:   8  05:26:03  -5.55  -3.73  -538.472729    2      1      
iter:   9  05:30:28  -5.62  -3.93  -538.474416    2      1      
iter:  10  05:34:53  -5.16  -3.72  -538.465683    2      1      
iter:  11  05:39:17  -5.18  -3.38  -538.472011    2      1      
iter:  12  05:43:41  -5.41  -3.91  -538.466264    2      1      
iter:  13  05:48:05  -5.58  -3.38  -538.471019    2      1      
iter:  14  05:52:29  -6.04  -4.43  -538.470089    2      1      
iter:  15  05:56:53  -6.26  -4.28  -538.470065    2      1      
iter:  16  06:01:17  -6.79  -4.05  -538.471022    2      1      
iter:  17  06:05:40  -7.03  -4.71  -538.470945    2      1      
iter:  18  06:10:04  -7.48  -4.87  -538.471026    2      1      

Converged after 18 iterations.

Dipole moment: (-54.529114, -38.654788, 0.794356) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +343.070739
Potential:     -510.669512
External:        +0.000000
XC:            -386.931235
Entropy (-ST):   -2.020789
Local:          +17.069377
--------------------------
Free energy:   -539.481421
Extrapolated:  -538.471026

Fermi level: -5.13013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15834    0.12668
  0   346     -5.11278    0.10149
  0   347     -5.10322    0.09625
  0   348     -5.09532    0.09196

  1   345     -5.18910    0.28590
  1   346     -5.17261    0.26872
  1   347     -5.10495    0.19439
  1   348     -5.07471    0.16216



Forces in eV/Ang:
  0 O    -0.00033   -0.01211    1.98623
  1 Ru    0.00056   -0.01606   -2.35876
  2 Ru   -0.00006   -0.01075    1.49087
  3 O    -1.15548    0.00552   -0.57287
  4 O     1.15526    0.00550   -0.57279
  5 O    -0.00043   -0.02539   -0.18765
  6 O     0.00008   -0.02105    0.37592
  7 Ru    0.00044   -0.02128   -0.17706
  8 Ru    0.00106    0.01655    0.22266
  9 O    -0.79522   -0.00288    0.08336
 10 O     0.79513   -0.00280    0.08329
 11 O    -0.00081   -0.00935   -0.22035
 12 O    -0.00001    0.06559    0.01725
 13 Ru    0.00734   -0.28454    0.06295
 14 Ru    0.00051   -0.00151   -0.01331
 15 O     0.01040    0.01147    0.00058
 16 O    -0.00945    0.00988   -0.00082
 17 O     0.00848    0.08852    0.08023
 18 O    -0.00129    0.03117    0.03395
 19 Ru    0.00581   -0.26051   -0.11265
 20 Ru   -0.10120   -0.16901   -1.72297
 21 O     0.39425   -0.38120    0.09703
 22 O    -0.40026   -0.39329    0.07998
 23 O     0.00249    0.01299    0.32482
 24 O    -0.00004   -0.00566    1.95924
 25 Ru    0.00060    0.02795   -2.39133
 26 Ru   -0.00004    0.00255    1.52503
 27 O    -1.21239   -0.00654   -0.59941
 28 O     1.21215   -0.00654   -0.59934
 29 O    -0.00013    0.00473   -0.23650
 30 O    -0.00001    0.00524    0.36399
 31 Ru    0.00037    0.04586   -0.19985
 32 Ru    0.00014   -0.05160    0.31400
 33 O    -0.84466    0.00188    0.01282
 34 O     0.84460    0.00194    0.01286
 35 O    -0.00063   -0.03985   -0.24416
 36 O    -0.00105   -0.11500   -0.00405
 37 Ru    0.00757    0.10305    0.19661
 38 Ru   -0.00038    0.01764    0.01138
 39 O    -0.00055   -0.00585    0.00940
 40 O     0.00143   -0.00426    0.00870
 41 O    -0.00056   -0.01308   -0.01168
 42 O     0.00101    0.05949    0.00663
 43 Ru    0.00426    0.25152   -0.10213
 44 Ru    0.00382   -0.12396   -1.31284
 45 O     0.30572    0.70370    0.34043
 46 O    -0.30430    0.70471    0.32891
 47 O     0.00187   -0.06997    0.11111
 48 O    -0.00002    0.02344    1.97990
 49 Ru   -0.00039   -0.01257   -2.38412
 50 Ru   -0.00003    0.00767    1.50191
 51 O    -1.21226    0.00126   -0.59381
 52 O     1.21244    0.00127   -0.59384
 53 O    -0.00006    0.02163   -0.23265
 54 O    -0.00002    0.00987    0.37302
 55 Ru    0.00055   -0.01453   -0.20786
 56 Ru    0.00000    0.00131    0.31198
 57 O    -0.86019   -0.01326    0.02084
 58 O     0.86002   -0.01334    0.02021
 59 O    -0.00065    0.01675   -0.21914
 60 O    -0.00135    0.06946   -0.06946
 61 Ru    0.00300    0.14602    0.05264
 62 Ru    0.00033   -0.01426    0.03662
 63 O     0.01521    0.00207    0.00960
 64 O    -0.01467    0.00170    0.00946
 65 O     0.00073    0.02348    0.01899
 66 O     0.00099   -0.06182    0.00096
 67 Ru   -0.00183    0.05107   -0.12422
 68 Ru   -0.00372    0.14550   -0.14229
 69 O    -0.21184   -0.25074    0.29530
 70 O     0.21598   -0.25433    0.29551
 71 O     0.00302    0.06597    0.09015
 72 O    -0.10015    0.25800   -1.15914
 73 N     0.16089   -0.38457    2.37048
 74 O     0.00071    0.28723    0.41538
 75 N     0.00402   -0.25197   -0.46724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.257619    1.281422   24.027498    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211419    1.492126   22.853130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207754    4.957025   25.648923    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206664    4.380407   24.665745    ( 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  07:14:35  -3.59   +inf  -538.522894    3      1      
iter:   2  07:18:59  -3.57  -2.87  -539.127241    3      1      
iter:   3  07:23:23  -3.51  -2.08  -538.872920    3      1      
iter:   4  07:27:49  -3.80  -2.31  -538.485574    2      1      
iter:   5  07:32:14  -4.15  -2.82  -538.498158    3      1      
iter:   6  07:36:39  -4.46  -2.84  -538.467000    3      1      
iter:   7  07:41:04  -4.94  -3.26  -538.452020    2      1      
iter:   8  07:45:29  -5.55  -3.88  -538.451835    2      1      
iter:   9  07:49:53  -5.64  -3.95  -538.452064    2      1      
iter:  10  07:54:18  -5.36  -4.04  -538.453670    2      1      
iter:  11  07:58:42  -5.71  -3.66  -538.448452    2      1      
iter:  12  08:03:07  -5.46  -3.65  -538.447858    2      1      
iter:  13  08:07:32  -6.29  -3.86  -538.449325    2      1      
iter:  14  08:12:03  -6.09  -4.16  -538.450623    2      1      
iter:  15  08:16:26  -5.92  -4.27  -538.448101    2      1      
iter:  16  08:20:51  -6.15  -3.90  -538.449615    2      1      
iter:  17  08:25:16  -6.56  -4.36  -538.450158    2      1      
iter:  18  08:29:41  -7.16  -4.59  -538.450550    2      1      
iter:  19  08:34:05  -7.28  -4.56  -538.449828    2      1      
iter:  20  08:38:31  -7.42  -4.41  -538.450498    2      1      

Converged after 20 iterations.

Dipole moment: (-54.529632, -38.635772, 0.796680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +343.032873
Potential:     -510.641860
External:        +0.000000
XC:            -386.903016
Entropy (-ST):   -2.019839
Local:          +17.071424
--------------------------
Free energy:   -539.460418
Extrapolated:  -538.450498

Fermi level: -5.12790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15622    0.12674
  0   346     -5.11054    0.10149
  0   347     -5.10076    0.09613
  0   348     -5.09306    0.09195

  1   345     -5.18709    0.28613
  1   346     -5.17049    0.26884
  1   347     -5.10279    0.19447
  1   348     -5.07254    0.16224



Forces in eV/Ang:
  0 O    -0.00034   -0.01231    1.98646
  1 Ru    0.00059   -0.01629   -2.35782
  2 Ru   -0.00006   -0.01099    1.49102
  3 O    -1.15533    0.00546   -0.57299
  4 O     1.15510    0.00544   -0.57290
  5 O    -0.00046   -0.02556   -0.18803
  6 O     0.00008   -0.02111    0.37623
  7 Ru    0.00044   -0.02145   -0.17674
  8 Ru    0.00111    0.01658    0.22301
  9 O    -0.79521   -0.00289    0.08344
 10 O     0.79512   -0.00281    0.08337
 11 O    -0.00081   -0.00935   -0.22032
 12 O    -0.00001    0.06534    0.01714
 13 Ru    0.00762   -0.28116    0.06149
 14 Ru    0.00051   -0.00137   -0.01359
 15 O     0.01057    0.01154    0.00070
 16 O    -0.00965    0.00985   -0.00075
 17 O     0.00907    0.08449    0.06881
 18 O    -0.00131    0.03125    0.03399
 19 Ru    0.00606   -0.25739   -0.10744
 20 Ru   -0.10890   -0.15201   -1.86283
 21 O     0.39336   -0.37892    0.09581
 22 O    -0.39973   -0.39312    0.07693
 23 O     0.00288    0.01347    0.31774
 24 O    -0.00004   -0.00553    1.95948
 25 Ru    0.00064    0.02791   -2.39006
 26 Ru   -0.00004    0.00271    1.52520
 27 O    -1.21228   -0.00658   -0.59955
 28 O     1.21203   -0.00658   -0.59948
 29 O    -0.00013    0.00483   -0.23652
 30 O    -0.00001    0.00533    0.36435
 31 Ru    0.00037    0.04593   -0.19942
 32 Ru    0.00014   -0.05144    0.31468
 33 O    -0.84467    0.00186    0.01296
 34 O     0.84461    0.00192    0.01301
 35 O    -0.00062   -0.03985   -0.24419
 36 O    -0.00111   -0.11422   -0.00426
 37 Ru    0.00787    0.10215    0.19498
 38 Ru   -0.00039    0.01749    0.01138
 39 O    -0.00041   -0.00583    0.00955
 40 O     0.00125   -0.00415    0.00879
 41 O    -0.00053   -0.01317   -0.01122
 42 O     0.00100    0.05899    0.00602
 43 Ru    0.00456    0.24623   -0.09845
 44 Ru    0.00358   -0.12305   -1.31256
 45 O     0.30504    0.70459    0.33635
 46 O    -0.30368    0.70698    0.32344
 47 O     0.00191   -0.07012    0.11290
 48 O    -0.00002    0.02353    1.98006
 49 Ru   -0.00041   -0.01230   -2.38310
 50 Ru   -0.00003    0.00775    1.50213
 51 O    -1.21212    0.00137   -0.59390
 52 O     1.21231    0.00137   -0.59393
 53 O    -0.00006    0.02170   -0.23271
 54 O    -0.00002    0.00984    0.37321
 55 Ru    0.00055   -0.01442   -0.20749
 56 Ru   -0.00001    0.00117    0.31259
 57 O    -0.86020   -0.01323    0.02096
 58 O     0.86003   -0.01331    0.02031
 59 O    -0.00064    0.01674   -0.21920
 60 O    -0.00140    0.06821   -0.06947
 61 Ru    0.00312    0.14567    0.05154
 62 Ru    0.00032   -0.01428    0.03657
 63 O     0.01517    0.00207    0.00980
 64 O    -0.01472    0.00170    0.00966
 65 O     0.00077    0.02288    0.01969
 66 O     0.00098   -0.06130    0.00034
 67 Ru   -0.00191    0.05194   -0.12350
 68 Ru   -0.00404    0.14583   -0.14192
 69 O    -0.21253   -0.25114    0.29592
 70 O     0.21665   -0.25478    0.29603
 71 O     0.00308    0.06589    0.08868
 72 O    -0.12528    0.35309   -1.67306
 73 N     0.21053   -0.51458    3.13184
 74 O     0.00104    0.43032    0.65279
 75 N     0.00242   -0.38904   -0.70722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.258206    1.281386   24.031000    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211088    1.494667   22.847407    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207791    4.957415   25.647375    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206659    4.381353   24.668601    ( 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  09:29:24  -3.43   +inf  -538.499161    3      1      
iter:   2  09:33:47  -3.61  -2.85  -538.596570    3      1      
iter:   3  09:38:12  -3.70  -2.36  -538.476086    3      1      
iter:   4  09:42:36  -3.86  -2.70  -538.643814    3      1      
iter:   5  09:47:00  -4.08  -2.45  -538.422729    3      1      
iter:   6  09:51:25  -4.28  -2.94  -538.434392    3      1      
iter:   7  09:55:49  -4.88  -3.19  -538.420563    2      1      
iter:   8  10:00:14  -5.45  -3.74  -538.420751    2      1      
iter:   9  10:04:39  -5.22  -3.81  -538.423415    2      1      
iter:  10  10:09:05  -5.20  -3.50  -538.415293    2      1      
iter:  11  10:13:29  -5.40  -3.65  -538.415395    2      1      
iter:  12  10:17:54  -5.90  -3.79  -538.416922    2      1      
iter:  13  10:22:21  -5.56  -3.55  -538.418582    2      1      
iter:  14  10:26:45  -5.51  -4.18  -538.415957    2      1      
iter:  15  10:31:09  -5.80  -3.91  -538.416407    2      1      
iter:  16  10:35:34  -6.51  -3.99  -538.417676    2      1      
iter:  17  10:39:58  -6.50  -4.45  -538.417659    2      1      
iter:  18  10:44:21  -6.74  -4.43  -538.417078    2      1      
iter:  19  10:48:46  -6.96  -4.08  -538.418217    2      1      
iter:  20  10:53:10  -7.31  -4.94  -538.418468    2      1      
iter:  21  10:57:30  -7.56  -4.69  -538.418052    2      1      

Converged after 21 iterations.

Dipole moment: (-54.530046, -38.613325, 0.801976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3063189.771521)

Kinetic:       +343.055022
Potential:     -510.660752
External:        +0.000000
XC:            -386.873781
Entropy (-ST):   -2.019184
Local:          +17.071051
--------------------------
Free energy:   -539.427644
Extrapolated:  -538.418052

Fermi level: -5.12346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.15185    0.12678
  0   346     -5.10586    0.10135
  0   347     -5.09631    0.09612
  0   348     -5.08851    0.09189

  1   345     -5.18270    0.28618
  1   346     -5.16618    0.26897
  1   347     -5.09812    0.19422
  1   348     -5.06830    0.16244



Forces in eV/Ang:
  0 O    -0.00035   -0.01235    1.98577
  1 Ru    0.00060   -0.01642   -2.35830
  2 Ru   -0.00006   -0.01108    1.49096
  3 O    -1.15506    0.00545   -0.57303
  4 O     1.15483    0.00543   -0.57294
  5 O    -0.00046   -0.02562   -0.18756
  6 O     0.00008   -0.02111    0.37644
  7 Ru    0.00044   -0.02146   -0.17669
  8 Ru    0.00113    0.01662    0.22311
  9 O    -0.79522   -0.00285    0.08358
 10 O     0.79512   -0.00277    0.08352
 11 O    -0.00082   -0.00938   -0.22035
 12 O    -0.00001    0.06497    0.01653
 13 Ru    0.00776   -0.27754    0.05893
 14 Ru    0.00050   -0.00145   -0.01509
 15 O     0.01074    0.01168    0.00017
 16 O    -0.00984    0.00995   -0.00132
 17 O     0.00913    0.07900    0.05685
 18 O    -0.00132    0.03097    0.03460
 19 Ru    0.00616   -0.25361   -0.10367
 20 Ru   -0.11201   -0.13226   -2.01134
 21 O     0.39233   -0.37595    0.09328
 22 O    -0.39892   -0.39104    0.07400
 23 O     0.00333    0.01371    0.30895
 24 O    -0.00005   -0.00552    1.95873
 25 Ru    0.00065    0.02791   -2.39047
 26 Ru   -0.00004    0.00278    1.52514
 27 O    -1.21203   -0.00662   -0.59961
 28 O     1.21178   -0.00663   -0.59954
 29 O    -0.00013    0.00484   -0.23564
 30 O    -0.00001    0.00541    0.36446
 31 Ru    0.00037    0.04585   -0.19938
 32 Ru    0.00014   -0.05141    0.31503
 33 O    -0.84470    0.00181    0.01311
 34 O     0.84464    0.00187    0.01317
 35 O    -0.00062   -0.03996   -0.24446
 36 O    -0.00115   -0.11375   -0.00506
 37 Ru    0.00805    0.10137    0.19184
 38 Ru   -0.00039    0.01720    0.01041
 39 O    -0.00027   -0.00600    0.00893
 40 O     0.00110   -0.00427    0.00815
 41 O    -0.00053   -0.01325   -0.01175
 42 O     0.00100    0.05802    0.00568
 43 Ru    0.00468    0.23912   -0.09794
 44 Ru    0.00350   -0.12197   -1.31240
 45 O     0.30428    0.70515    0.33008
 46 O    -0.30294    0.70803    0.31692
 47 O     0.00193   -0.07081    0.11490
 48 O    -0.00002    0.02357    1.97926
 49 Ru   -0.00042   -0.01218   -2.38361
 50 Ru   -0.00003    0.00776    1.50210
 51 O    -1.21187    0.00143   -0.59394
 52 O     1.21207    0.00143   -0.59398
 53 O    -0.00005    0.02171   -0.23182
 54 O    -0.00002    0.00976    0.37328
 55 Ru    0.00055   -0.01434   -0.20761
 56 Ru   -0.00002    0.00123    0.31296
 57 O    -0.86025   -0.01320    0.02104
 58 O     0.86007   -0.01328    0.02038
 59 O    -0.00064    0.01689   -0.21940
 60 O    -0.00143    0.06708   -0.07005
 61 Ru    0.00316    0.14575    0.04975
 62 Ru    0.00032   -0.01394    0.03577
 63 O     0.01517    0.00214    0.00921
 64 O    -0.01477    0.00177    0.00907
 65 O     0.00079    0.02213    0.01998
 66 O     0.00097   -0.05986    0.00007
 67 Ru   -0.00194    0.05360   -0.12751
 68 Ru   -0.00415    0.14672   -0.14090
 69 O    -0.21336   -0.25145    0.29559
 70 O     0.21745   -0.25513    0.29563
 71 O     0.00311    0.06669    0.08671
 72 O    -0.15303    0.45970   -2.24952
 73 N     0.27262   -0.63493    3.94333
 74 O     0.00152    0.63313    0.99429
 75 N     0.00181   -0.57924   -1.04215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 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      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 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      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.258015    1.281001   24.035844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212637    1.498527   22.849526    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207800    4.958480   25.647398    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206729    4.381568   24.670170    ( 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  12:44:30  -3.83   +inf  -538.452105    3      1      
iter:   2  12:48:54  -3.55  -2.92  -539.532897    3      1      
iter:   3  12:53:18  -3.79  -1.96  -538.425739    3      1      
iter:   4  12:57:44  -3.87  -3.14  -538.486355    3      1      
iter:   5  13:02:08  -4.82  -2.75  -538.427679    2      1      
iter:   6  13:06:31  -4.90  -3.28  -538.427160    3      1      
iter:   7  13:10:56  -5.41  -3.33  -538.416714    2      1      
iter:   8  13:15:22  -5.71  -3.83  -538.414985    2      1      
iter:   9  13:19:45  -6.16  -3.79  -538.411783    2      1      
iter:  10  13:24:10  -6.48  -4.06  -538.413812    2      1      
