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

User:   hao@node493.cluster
Date:   Thu Feb 10 11:26:35 2022
Arch:   x86_64
Pid:    43129
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: 113.22 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   Ru            
          ORu   O     O           
        O   O   N Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.287009    1.200400   24.041594    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235398    1.461818   22.896616    ( 0.0000,  0.0000,  0.0000)
  74 O      3.055403    3.569998   27.016309    ( 0.0000,  0.0000,  0.0000)
  75 N      2.728537    3.461028   25.911800    ( 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  11:32:09  +0.81   +inf  -656.250198    4      1      
iter:   2  11:36:26  -0.05  -1.02  -654.218868    35     1      
iter:   3  11:40:44  -0.27  -0.99  -772.848425    35     1      
iter:   4  11:45:02  -0.27  -0.94  -594.390817    38     1      
iter:   5  11:49:20  -0.07  -1.18  -592.170358    38     1      
iter:   6  11:53:35  -0.70  -1.27  -549.784258    37     1      
iter:   7  11:57:52  -1.23  -1.44  -547.248594    3      1      
iter:   8  12:02:08  -1.47  -1.45  -551.162974    37     1      
iter:   9  12:06:25  -1.96  -1.39  -545.338723    4      1      
iter:  10  12:10:43  -2.05  -1.45  -541.579112    36     1      
iter:  11  12:15:02  -1.73  -1.50  -543.704580    36     1      
iter:  12  12:19:20  -2.28  -1.50  -539.724540    37     1      
iter:  13  12:23:38  -2.45  -1.57  -541.110769    5      1      
iter:  14  12:27:56  -2.05  -1.52  -548.491898    37     1      
iter:  15  12:32:12  -1.74  -1.46  -540.262886    36     1      
iter:  16  12:36:28  -1.98  -1.68  -539.577718    4      1      
iter:  17  12:40:44  -1.99  -1.82  -539.341567    37     1      
iter:  18  12:45:01  -2.46  -1.96  -538.578786    3      1      
iter:  19  12:49:17  -2.60  -2.14  -538.635508    4      1      
iter:  20  12:53:34  -3.06  -2.22  -538.598477    3      1      
iter:  21  12:57:51  -2.87  -2.28  -539.073907    4      1      
iter:  22  13:02:07  -2.94  -2.17  -538.817269    2      1      
iter:  23  13:06:24  -2.95  -2.13  -538.798198    3      1      
iter:  24  13:10:41  -3.67  -2.32  -538.624062    3      1      
iter:  25  13:14:58  -3.85  -2.50  -538.700381    3      1      
iter:  26  13:19:15  -3.94  -2.42  -538.610029    3      1      
iter:  27  13:23:33  -4.08  -2.56  -538.620685    3      1      
iter:  28  13:27:51  -3.20  -2.52  -538.511722    4      1      
iter:  29  13:32:09  -3.32  -2.55  -538.487760    3      1      
iter:  30  13:36:25  -4.00  -2.97  -538.451778    3      1      
iter:  31  13:40:41  -4.79  -3.11  -538.466966    2      1      
iter:  32  13:44:57  -4.69  -3.26  -538.453778    3      1      
iter:  33  13:49:14  -4.91  -3.21  -538.458327    2      1      
iter:  34  13:53:31  -5.03  -3.42  -538.459908    2      1      
iter:  35  13:57:48  -5.23  -3.45  -538.464229    2      1      
iter:  36  14:02:05  -5.43  -3.72  -538.459220    2      1      
iter:  37  14:06:21  -5.59  -3.61  -538.462705    2      1      
iter:  38  14:10:37  -5.81  -3.78  -538.462965    2      1      
iter:  39  14:14:53  -6.26  -3.98  -538.463937    2      1      
iter:  40  14:19:10  -6.65  -3.97  -538.462651    2      1      
iter:  41  14:23:26  -6.58  -4.01  -538.462847    2      1      
iter:  42  14:27:42  -6.45  -4.26  -538.464086    2      1      
iter:  43  14:31:57  -6.93  -4.13  -538.463252    2      1      
iter:  44  14:36:14  -7.41  -4.42  -538.462913    2      1      

Converged after 44 iterations.

Dipole moment: (-54.556896, -38.884206, 0.956433) |e|*Ang

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

Kinetic:       +340.156320
Potential:     -508.329456
External:        +0.000000
XC:            -386.333339
Entropy (-ST):   -2.026348
Local:          +17.056736
--------------------------
Free energy:   -539.476087
Extrapolated:  -538.462913

Fermi level: -4.98484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.01333    0.12683
  0   346     -4.96764    0.10158
  0   347     -4.95787    0.09622
  0   348     -4.94967    0.09177

  1   345     -5.04272    0.28480
  1   346     -5.02559    0.26688
  1   347     -4.95955    0.19428
  1   348     -4.92796    0.16067



Forces in eV/Ang:
  0 O    -0.00023   -0.01214    1.99084
  1 Ru    0.00032   -0.01599   -2.34601
  2 Ru   -0.00004   -0.01107    1.49668
  3 O    -1.15581    0.00537   -0.56495
  4 O     1.15569    0.00533   -0.56489
  5 O    -0.00020   -0.02533   -0.19351
  6 O     0.00004   -0.02114    0.37789
  7 Ru    0.00056   -0.02097   -0.17643
  8 Ru    0.00045    0.01750    0.22016
  9 O    -0.79993   -0.00285    0.08466
 10 O     0.79977   -0.00266    0.08453
 11 O    -0.00074   -0.00928   -0.22626
 12 O    -0.00002    0.06618    0.03305
 13 Ru    0.00454   -0.30465    0.07198
 14 Ru    0.00058   -0.00350   -0.01370
 15 O     0.00816    0.01099    0.00143
 16 O    -0.00683    0.01065    0.00040
 17 O    -0.00237    0.07807    0.15734
 18 O    -0.00143    0.03663    0.03196
 19 Ru    0.00609   -0.26241   -0.13064
 20 Ru    0.00387   -0.22279   -0.61868
 21 O     0.38632   -0.38796    0.08288
 22 O    -0.39331   -0.37154    0.09815
 23 O     0.00109    0.01269    0.33497
 24 O    -0.00002   -0.00532    1.96538
 25 Ru    0.00029    0.02647   -2.37857
 26 Ru   -0.00006    0.00293    1.53130
 27 O    -1.21286   -0.00639   -0.59160
 28 O     1.21275   -0.00643   -0.59158
 29 O    -0.00005    0.00554   -0.24372
 30 O    -0.00004    0.00529    0.36598
 31 Ru    0.00041    0.04596   -0.19963
 32 Ru    0.00004   -0.05182    0.31395
 33 O    -0.84892    0.00202    0.01357
 34 O     0.84885    0.00210    0.01351
 35 O    -0.00070   -0.03975   -0.24879
 36 O    -0.00098   -0.12126   -0.00400
 37 Ru    0.00689    0.13171    0.19301
 38 Ru   -0.00034    0.01825    0.01034
 39 O    -0.00087   -0.00537    0.01019
 40 O     0.00206   -0.00464    0.01002
 41 O    -0.00186   -0.00762    0.00725
 42 O     0.00135    0.06287    0.00754
 43 Ru    0.00201    0.26237   -0.09461
 44 Ru    0.00660   -0.13676   -1.37955
 45 O     0.27430    0.69460    0.36331
 46 O    -0.26842    0.66514    0.37914
 47 O    -0.00008   -0.06674    0.05187
 48 O     0.00004    0.02318    1.98513
 49 Ru   -0.00022   -0.01125   -2.37151
 50 Ru   -0.00003    0.00759    1.50783
 51 O    -1.21288    0.00132   -0.58601
 52 O     1.21294    0.00132   -0.58599
 53 O    -0.00008    0.02117   -0.24035
 54 O    -0.00007    0.00999    0.37486
 55 Ru    0.00050   -0.01475   -0.20735
 56 Ru    0.00016   -0.00014    0.31022
 57 O    -0.86475   -0.01302    0.02233
 58 O     0.86464   -0.01317    0.02193
 59 O    -0.00074    0.01654   -0.22415
 60 O    -0.00089    0.07382   -0.06699
 61 Ru    0.00192    0.14558    0.06013
 62 Ru    0.00036   -0.01412    0.03502
 63 O     0.01236    0.00191    0.00963
 64 O    -0.01081    0.00160    0.00959
 65 O     0.00049    0.02092    0.01760
 66 O     0.00051   -0.06980    0.00107
 67 Ru   -0.00009    0.04021   -0.09469
 68 Ru    0.00058    0.14340   -0.13175
 69 O    -0.20878   -0.24931    0.27670
 70 O     0.21372   -0.25299    0.27795
 71 O     0.00276    0.06454    0.07476
 72 O    -0.02610    0.09501   -0.45579
 73 N    -0.00487   -0.11474    0.47036
 74 O    -0.21627   -0.11684   -0.68348
 75 N     0.18193    0.14364    0.68918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286390    1.201448   24.035089    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235229    1.460082   22.903351    ( 0.0000,  0.0000,  0.0000)
  74 O      3.052815    3.569683   27.006864    ( 0.0000,  0.0000,  0.0000)
  75 N      2.731410    3.465999   25.919916    ( 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  16:01:37  -2.71   +inf  -540.841478    36     1      
iter:   2  16:05:53  -1.65  -2.01  -590.637741    37     1      
iter:   3  16:10:12  -1.93  -1.26  -540.806121    37     1      
iter:   4  16:14:29  -2.66  -1.96  -539.650795    4      1      
iter:   5  16:18:47  -3.13  -2.13  -539.751994    4      1      
iter:   6  16:23:04  -2.81  -2.05  -539.858813    4      1      
iter:   7  16:27:22  -3.15  -2.02  -538.747524    4      1      
iter:   8  16:31:39  -2.86  -2.45  -539.867330    4      1      
iter:   9  16:35:57  -3.16  -1.98  -538.685973    4      1      
iter:  10  16:40:14  -3.64  -2.69  -538.513684    3      1      
iter:  11  16:44:32  -3.73  -2.89  -538.461917    3      1      
iter:  12  16:48:50  -4.43  -3.25  -538.469941    3      1      
iter:  13  16:53:06  -4.71  -3.06  -538.467265    3      1      
iter:  14  16:57:24  -4.59  -3.33  -538.470324    2      1      
iter:  15  17:01:40  -5.13  -3.33  -538.455628    2      1      
iter:  16  17:05:55  -4.88  -3.44  -538.464373    2      1      
iter:  17  17:10:10  -4.77  -3.47  -538.462911    2      1      
iter:  18  17:14:27  -4.91  -3.44  -538.457048    2      1      
iter:  19  17:18:42  -5.19  -3.46  -538.452853    2      1      
iter:  20  17:22:58  -5.46  -3.49  -538.458382    2      1      
iter:  21  17:27:15  -5.87  -4.02  -538.458071    2      1      
iter:  22  17:31:30  -5.94  -4.10  -538.457176    2      1      
iter:  23  17:35:48  -6.59  -4.15  -538.458411    2      1      
iter:  24  17:40:05  -6.86  -4.22  -538.458027    2      1      
iter:  25  17:44:22  -6.98  -4.39  -538.457946    2      1      
iter:  26  17:48:39  -6.93  -4.40  -538.457787    2      1      
iter:  27  17:52:56  -7.19  -4.54  -538.458165    2      1      
iter:  28  17:57:12  -7.32  -4.46  -538.458141    2      1      
iter:  29  18:01:29  -7.46  -4.51  -538.457312    2      1      

Converged after 29 iterations.

Dipole moment: (-54.556699, -38.915907, 1.060013) |e|*Ang

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

Kinetic:       +343.369160
Potential:     -510.828770
External:        +0.000000
XC:            -387.106715
Entropy (-ST):   -2.026299
Local:          +17.122163
--------------------------
Free energy:   -539.470462
Extrapolated:  -538.457312

Fermi level: -4.89522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.92348    0.12671
  0   346     -4.87773    0.10142
  0   347     -4.86911    0.09669
  0   348     -4.86001    0.09175

  1   345     -4.95271    0.28440
  1   346     -4.93595    0.26686
  1   347     -4.86940    0.19370
  1   348     -4.83828    0.16062



Forces in eV/Ang:
  0 O    -0.00024   -0.01223    1.97239
  1 Ru    0.00033   -0.01612   -2.35489
  2 Ru   -0.00004   -0.01114    1.49075
  3 O    -1.15415    0.00527   -0.57622
  4 O     1.15403    0.00523   -0.57615
  5 O    -0.00020   -0.02543   -0.18734
  6 O     0.00004   -0.02112    0.37641
  7 Ru    0.00056   -0.02105   -0.17787
  8 Ru    0.00046    0.01752    0.21816
  9 O    -0.79561   -0.00286    0.08292
 10 O     0.79545   -0.00267    0.08280
 11 O    -0.00074   -0.00931   -0.22053
 12 O    -0.00005    0.06664    0.02644
 13 Ru    0.00462   -0.30930    0.07523
 14 Ru    0.00056   -0.00355   -0.01532
 15 O     0.01050    0.01086   -0.00012
 16 O    -0.00918    0.01051   -0.00112
 17 O    -0.00203    0.08159    0.18795
 18 O    -0.00152    0.03681    0.03241
 19 Ru    0.00643   -0.26719   -0.15342
 20 Ru    0.00371   -0.23518   -0.50790
 21 O     0.38577   -0.38916    0.09190
 22 O    -0.39270   -0.37372    0.10615
 23 O     0.00028    0.01174    0.36099
 24 O    -0.00002   -0.00519    1.94686
 25 Ru    0.00030    0.02647   -2.38728
 26 Ru   -0.00005    0.00292    1.52519
 27 O    -1.21120   -0.00643   -0.60287
 28 O     1.21109   -0.00646   -0.60285
 29 O    -0.00005    0.00556   -0.23729
 30 O    -0.00005    0.00515    0.36453
 31 Ru    0.00041    0.04589   -0.20094
 32 Ru    0.00004   -0.05230    0.31118
 33 O    -0.84467    0.00194    0.01209
 34 O     0.84460    0.00201    0.01204
 35 O    -0.00069   -0.03961   -0.24261
 36 O    -0.00101   -0.12385   -0.00854
 37 Ru    0.00696    0.13306    0.19680
 38 Ru   -0.00035    0.01877    0.00844
 39 O     0.00156   -0.00564    0.00879
 40 O    -0.00036   -0.00490    0.00864
 41 O    -0.00183   -0.01042    0.00776
 42 O     0.00128    0.06383    0.00763
 43 Ru    0.00219    0.26758   -0.11760
 44 Ru    0.00659   -0.13727   -1.37486
 45 O     0.27657    0.69457    0.37023
 46 O    -0.27067    0.66595    0.38476
 47 O    -0.00052   -0.06557    0.06951
 48 O     0.00004    0.02312    1.96657
 49 Ru   -0.00023   -0.01111   -2.38035
 50 Ru   -0.00003    0.00769    1.50178
 51 O    -1.21109    0.00145   -0.59738
 52 O     1.21116    0.00146   -0.59737
 53 O    -0.00008    0.02121   -0.23382
 54 O    -0.00007    0.01014    0.37331
 55 Ru    0.00050   -0.01459   -0.20859
 56 Ru    0.00015    0.00033    0.30711
 57 O    -0.86019   -0.01295    0.02025
 58 O     0.86008   -0.01309    0.01985
 59 O    -0.00073    0.01638   -0.21802
 60 O    -0.00090    0.07651   -0.07161
 61 Ru    0.00195    0.14695    0.05913
 62 Ru    0.00036   -0.01464    0.03302
 63 O     0.01468    0.00224    0.00751
 64 O    -0.01315    0.00193    0.00745
 65 O     0.00049    0.02351    0.01873
 66 O     0.00047   -0.07138    0.00125
 67 Ru   -0.00010    0.04088   -0.10721
 68 Ru    0.00036    0.14318   -0.12717
 69 O    -0.20932   -0.24825    0.29343
 70 O     0.21433   -0.25182    0.29455
 71 O     0.00254    0.06386    0.09200
 72 O     0.01522   -0.15141    0.66371
 73 N    -0.03181    0.15787   -0.81291
 74 O     0.32156    0.04903    1.09383
 75 N    -0.33086   -0.02807   -1.07935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286540    1.200828   24.037996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235093    1.460788   22.899664    ( 0.0000,  0.0000,  0.0000)
  74 O      3.053969    3.568442   27.012556    ( 0.0000,  0.0000,  0.0000)
  75 N      2.729494    3.464474   25.916506    ( 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  18:15:25  -3.11   +inf  -539.396086    4      1      
iter:   2  18:19:42  -2.21  -2.07  -546.227692    37     1      
iter:   3  18:23:59  -1.60  -1.67  -578.408796    38     1      
iter:   4  18:28:15  -1.99  -1.35  -541.477104    36     1      
iter:   5  18:32:31  -2.29  -1.91  -540.322949    3      1      
iter:   6  18:36:48  -3.00  -2.15  -539.477089    4      1      
iter:   7  18:41:05  -2.62  -2.48  -539.407484    37     1      
iter:   8  18:45:23  -2.90  -2.00  -539.129974    34     1      
iter:   9  18:49:43  -3.75  -2.67  -539.134733    3      1      
iter:  10  18:54:03  -4.39  -2.57  -539.097443    3      1      
iter:  11  18:58:21  -4.08  -2.60  -538.699020    4      1      
iter:  12  19:02:41  -3.65  -2.76  -538.469686    3      1      
iter:  13  19:07:01  -4.23  -3.29  -538.583333    3      1      
iter:  14  19:11:19  -4.69  -2.88  -538.502652    3      1      
iter:  15  19:15:38  -5.02  -3.15  -538.516650    2      1      
iter:  16  19:19:56  -4.76  -3.10  -538.458516    3      1      
iter:  17  19:24:14  -4.93  -3.20  -538.468816    3      1      
iter:  18  19:28:33  -5.54  -3.57  -538.473850    2      1      
iter:  19  19:32:51  -5.47  -3.62  -538.465281    3      1      
iter:  20  19:37:10  -5.22  -3.55  -538.463819    2      1      
iter:  21  19:41:28  -5.47  -3.63  -538.465108    2      1      
iter:  22  19:45:46  -5.92  -3.85  -538.468027    2      1      
iter:  23  19:49:52  -6.18  -3.81  -538.467426    2      1      
iter:  24  19:53:57  -6.44  -4.30  -538.466158    2      1      
iter:  25  19:58:02  -6.48  -4.28  -538.466241    2      1      
iter:  26  20:02:07  -6.58  -4.37  -538.466452    2      1      
iter:  27  20:06:12  -7.05  -4.52  -538.466402    2      1      
iter:  28  20:10:18  -7.28  -4.48  -538.466536    2      1      
iter:  29  20:14:23  -7.03  -4.53  -538.468634    2      1      
iter:  30  20:18:28  -7.18  -4.11  -538.467042    2      1      
iter:  31  20:22:34  -7.38  -4.91  -538.466851    2      1      
iter:  32  20:26:39  -7.86  -4.82  -538.467397    2      1      

Converged after 32 iterations.

Dipole moment: (-54.556691, -38.900753, 1.005786) |e|*Ang

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

Kinetic:       +341.378579
Potential:     -509.231901
External:        +0.000000
XC:            -386.691501
Entropy (-ST):   -2.025070
Local:          +17.089961
--------------------------
Free energy:   -539.479932
Extrapolated:  -538.467397

Fermi level: -4.94160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.97012    0.12685
  0   346     -4.92469    0.10174
  0   347     -4.91434    0.09606
  0   348     -4.90661    0.09186

  1   345     -5.00000    0.28533
  1   346     -4.98232    0.26685
  1   347     -4.91680    0.19480
  1   348     -4.88438    0.16032



Forces in eV/Ang:
  0 O    -0.00024   -0.01200    1.98068
  1 Ru    0.00033   -0.01552   -2.34704
  2 Ru   -0.00004   -0.01087    1.49018
  3 O    -1.15291    0.00552   -0.57376
  4 O     1.15279    0.00548   -0.57369
  5 O    -0.00020   -0.02527   -0.18733
  6 O     0.00004   -0.02107    0.37765
  7 Ru    0.00056   -0.02070   -0.17579
  8 Ru    0.00046    0.01769    0.22119
  9 O    -0.79540   -0.00274    0.08474
 10 O     0.79524   -0.00255    0.08461
 11 O    -0.00074   -0.00925   -0.22035
 12 O    -0.00004    0.06651    0.02742
 13 Ru    0.00462   -0.30719    0.07563
 14 Ru    0.00056   -0.00316   -0.01230
 15 O     0.01036    0.01068    0.00112
 16 O    -0.00903    0.01033    0.00009
 17 O    -0.00222    0.08023    0.17393
 18 O    -0.00152    0.03677    0.03001
 19 Ru    0.00628   -0.26478   -0.13083
 20 Ru    0.00244   -0.22921   -0.57170
 21 O     0.38591   -0.39078    0.08866
 22 O    -0.39290   -0.37522    0.10315
 23 O     0.00072    0.01213    0.34973
 24 O    -0.00002   -0.00571    1.95526
 25 Ru    0.00030    0.02618   -2.37978
 26 Ru   -0.00005    0.00238    1.52465
 27 O    -1.20994   -0.00658   -0.60038
 28 O     1.20982   -0.00661   -0.60036
 29 O    -0.00005    0.00516   -0.23722
 30 O    -0.00005    0.00506    0.36596
 31 Ru    0.00041    0.04575   -0.19894
 32 Ru    0.00004   -0.05253    0.31451
 33 O    -0.84448    0.00186    0.01387
 34 O     0.84441    0.00193    0.01381
 35 O    -0.00069   -0.03975   -0.24264
 36 O    -0.00100   -0.12294   -0.00784
 37 Ru    0.00696    0.13294    0.19671
 38 Ru   -0.00034    0.01810    0.01138
 39 O     0.00138   -0.00540    0.01003
 40 O    -0.00018   -0.00466    0.00987
 41 O    -0.00183   -0.00970    0.00775
 42 O     0.00129    0.06354    0.00446
 43 Ru    0.00213    0.26519   -0.09528
 44 Ru    0.00656   -0.13680   -1.38161
 45 O     0.27584    0.69617    0.36789
 46 O    -0.26995    0.66738    0.38284
 47 O    -0.00020   -0.06530    0.06420
 48 O     0.00004    0.02342    1.97503
 49 Ru   -0.00023   -0.01144   -2.37210
 50 Ru   -0.00003    0.00797    1.50120
 51 O    -1.20989    0.00134   -0.59495
 52 O     1.20996    0.00134   -0.59494
 53 O    -0.00008    0.02150   -0.23370
 54 O    -0.00007    0.01017    0.37487
 55 Ru    0.00050   -0.01479   -0.20649
 56 Ru    0.00015    0.00033    0.31064
 57 O    -0.86003   -0.01300    0.02211
 58 O     0.85992   -0.01315    0.02171
 59 O    -0.00073    0.01648   -0.21802
 60 O    -0.00090    0.07568   -0.07025
 61 Ru    0.00194    0.14586    0.06158
 62 Ru    0.00036   -0.01437    0.03596
 63 O     0.01450    0.00229    0.00966
 64 O    -0.01297    0.00197    0.00960
 65 O     0.00050    0.02273    0.01874
 66 O     0.00049   -0.07091   -0.00194
 67 Ru   -0.00011    0.04023   -0.08895
 68 Ru    0.00040    0.14220   -0.13415
 69 O    -0.20996   -0.24820    0.29091
 70 O     0.21494   -0.25185    0.29211
 71 O     0.00263    0.06375    0.08673
 72 O    -0.00572   -0.02778    0.11151
 73 N    -0.01979    0.02908   -0.18183
 74 O     0.03674   -0.03699    0.16767
 75 N    -0.05999    0.05943   -0.16048

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286706    1.200465   24.040541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.234883    1.461508   22.896014    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054548    3.566849   27.016392    ( 0.0000,  0.0000,  0.0000)
  75 N      2.727926    3.462634   25.914235    ( 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  20:36:50  -3.22   +inf  -540.217348    4      1      
iter:   2  20:41:09  -1.61  -1.93  -605.644661    33     1      
iter:   3  20:45:29  -1.33  -1.28  -573.868104    35     1      
iter:   4  20:49:48  -1.95  -1.35  -543.049039    4      1      
iter:   5  20:54:07  -2.26  -1.88  -540.475012    4      1      
iter:   6  20:58:25  -2.99  -2.16  -539.575039    4      1      
iter:   7  21:02:43  -2.59  -2.45  -539.102892    36     1      
iter:   8  21:07:00  -2.84  -2.07  -539.264351    34     1      
iter:   9  21:11:17  -3.73  -2.49  -539.145354    4      1      
iter:  10  21:15:34  -4.16  -2.43  -538.854737    3      1      
iter:  11  21:19:51  -4.24  -2.68  -539.114950    4      1      
iter:  12  21:24:08  -3.84  -2.62  -539.408556    4      1      
iter:  13  21:28:26  -1.86  -2.61  -549.973216    29     1      
iter:  14  21:32:43  -2.00  -1.97  -541.208082    36     1      
iter:  15  21:37:00  -2.19  -2.16  -538.462128    37     1      
iter:  16  21:41:17  -3.17  -2.85  -538.478590    3      1      
iter:  17  21:45:33  -3.95  -3.30  -538.545785    3      1      
iter:  18  21:49:50  -4.03  -2.52  -538.511351    3      1      
iter:  19  21:54:07  -4.42  -3.04  -538.528403    2      1      
iter:  20  21:58:23  -4.74  -3.01  -538.487304    3      1      
iter:  21  22:02:40  -5.15  -3.26  -538.480862    2      1      
iter:  22  22:06:57  -5.27  -3.38  -538.464585    3      1      
iter:  23  22:11:16  -5.75  -3.42  -538.463137    2      1      
iter:  24  22:15:31  -5.86  -3.61  -538.471690    2      1      
iter:  25  22:19:43  -5.73  -3.60  -538.463843    2      1      
iter:  26  22:23:48  -5.83  -3.74  -538.465404    2      1      
iter:  27  22:27:54  -5.80  -4.02  -538.464498    2      1      
iter:  28  22:31:59  -6.16  -3.80  -538.464872    2      1      
iter:  29  22:36:05  -6.48  -4.24  -538.464651    2      1      
iter:  30  22:40:09  -6.87  -4.36  -538.464410    2      1      
iter:  31  22:44:15  -7.10  -4.32  -538.465189    2      1      
iter:  32  22:48:25  -7.51  -4.33  -538.465088    2      1      

Converged after 32 iterations.

Dipole moment: (-54.557654, -38.887884, 0.969102) |e|*Ang

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

Kinetic:       +339.956620
Potential:     -508.098910
External:        +0.000000
XC:            -386.386262
Entropy (-ST):   -2.026170
Local:          +17.076549
--------------------------
Free energy:   -539.478173
Extrapolated:  -538.465088

Fermi level: -4.97388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.00277    0.12705
  0   346     -4.95707    0.10179
  0   347     -4.94687    0.09620
  0   348     -4.93894    0.09189

  1   345     -5.03167    0.28471
  1   346     -5.01478    0.26704
  1   347     -4.94902    0.19474
  1   348     -4.91691    0.16058



Forces in eV/Ang:
  0 O    -0.00024   -0.01214    1.97935
  1 Ru    0.00033   -0.01614   -2.35389
  2 Ru   -0.00004   -0.01105    1.49505
  3 O    -1.15950    0.00538   -0.57216
  4 O     1.15937    0.00535   -0.57209
  5 O    -0.00021   -0.02538   -0.19321
  6 O     0.00004   -0.02111    0.38013
  7 Ru    0.00056   -0.02119   -0.17979
  8 Ru    0.00047    0.01763    0.21902
  9 O    -0.79817   -0.00285    0.08464
 10 O     0.79801   -0.00265    0.08451
 11 O    -0.00074   -0.00922   -0.22367
 12 O    -0.00005    0.06653    0.03043
 13 Ru    0.00464   -0.30690    0.07559
 14 Ru    0.00056   -0.00345   -0.01253
 15 O     0.00908    0.01064    0.00154
 16 O    -0.00776    0.01028    0.00052
 17 O    -0.00215    0.07898    0.16353
 18 O    -0.00146    0.03678    0.03439
 19 Ru    0.00612   -0.26417   -0.11859
 20 Ru    0.00040   -0.22314   -0.64782
 21 O     0.38668   -0.39238    0.08515
 22 O    -0.39372   -0.37672    0.09960
 23 O     0.00087    0.01257    0.33773
 24 O    -0.00002   -0.00524    1.95378
 25 Ru    0.00030    0.02657   -2.38634
 26 Ru   -0.00005    0.00300    1.52968
 27 O    -1.21650   -0.00654   -0.59880
 28 O     1.21638   -0.00657   -0.59878
 29 O    -0.00005    0.00554   -0.24292
 30 O    -0.00004    0.00522    0.36822
 31 Ru    0.00041    0.04610   -0.20292
 32 Ru    0.00004   -0.05218    0.31246
 33 O    -0.84728    0.00191    0.01371
 34 O     0.84720    0.00199    0.01366
 35 O    -0.00069   -0.03984   -0.24590
 36 O    -0.00101   -0.12315   -0.00474
 37 Ru    0.00703    0.13249    0.19681
 38 Ru   -0.00034    0.01843    0.01167
 39 O    -0.00023   -0.00539    0.01029
 40 O     0.00141   -0.00462    0.01012
 41 O    -0.00184   -0.00915    0.00617
 42 O     0.00135    0.06268    0.00840
 43 Ru    0.00194    0.26427   -0.08375
 44 Ru    0.00668   -0.13482   -1.37594
 45 O     0.27412    0.69810    0.36652
 46 O    -0.26817    0.66926    0.38144
 47 O    -0.00030   -0.06547    0.05405
 48 O     0.00004    0.02310    1.97345
 49 Ru   -0.00023   -0.01120   -2.37951
 50 Ru   -0.00003    0.00753    1.50630
 51 O    -1.21653    0.00144   -0.59316
 52 O     1.21660    0.00144   -0.59314
 53 O    -0.00008    0.02123   -0.23951
 54 O    -0.00007    0.01005    0.37707
 55 Ru    0.00051   -0.01465   -0.21073
 56 Ru    0.00015    0.00003    0.30853
 57 O    -0.86281   -0.01295    0.02198
 58 O     0.86270   -0.01309    0.02158
 59 O    -0.00074    0.01656   -0.22121
 60 O    -0.00093    0.07558   -0.06719
 61 Ru    0.00197    0.14648    0.06346
 62 Ru    0.00036   -0.01430    0.03642
 63 O     0.01390    0.00221    0.00975
 64 O    -0.01239    0.00191    0.00969
 65 O     0.00051    0.02201    0.01713
 66 O     0.00050   -0.06990    0.00159
 67 Ru   -0.00017    0.03989   -0.07970
 68 Ru    0.00048    0.14157   -0.12698
 69 O    -0.21217   -0.24893    0.28699
 70 O     0.21712   -0.25261    0.28815
 71 O     0.00273    0.06344    0.07641
 72 O    -0.02578    0.08599   -0.39695
 73 N    -0.00105   -0.10145    0.43078
 74 O    -0.14681   -0.08786   -0.44735
 75 N     0.11951    0.12034    0.46381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286709    1.200429   24.041422    ( 0.0000,  0.0000,  0.0000)
  73 N      3.234590    1.461797   22.893940    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054505    3.564669   27.018532    ( 0.0000,  0.0000,  0.0000)
  75 N      2.726766    3.461742   25.913802    ( 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  22:58:32  -3.90   +inf  -538.635446    4      1      
iter:   2  23:02:48  -2.56  -2.34  -545.442342    36     1      
iter:   3  23:07:05  -1.91  -1.74  -559.833702    37     1      
iter:   4  23:11:21  -2.26  -1.48  -540.055145    4      1      
iter:   5  23:15:37  -2.64  -2.04  -539.169575    4      1      
iter:   6  23:19:53  -3.32  -2.51  -538.905176    4      1      
iter:   7  23:24:10  -2.64  -2.70  -540.790176    37     1      
iter:   8  23:28:27  -2.72  -2.02  -538.594085    37     1      
iter:   9  23:32:43  -3.64  -2.85  -538.497695    3      1      
iter:  10  23:36:59  -3.68  -2.81  -538.709544    3      1      
iter:  11  23:41:16  -4.26  -2.55  -538.515806    3      1      
iter:  12  23:45:34  -4.53  -3.08  -538.456680    3      1      
iter:  13  23:49:51  -5.10  -3.38  -538.470378    3      1      
iter:  14  23:54:09  -5.66  -3.68  -538.463933    2      1      
iter:  15  23:58:25  -5.77  -3.96  -538.462528    2      1      
iter:  16  00:02:42  -6.12  -4.04  -538.461206    2      1      
iter:  17  00:07:00  -6.40  -4.01  -538.464450    2      1      
iter:  18  00:11:16  -6.31  -3.92  -538.461393    2      1      
iter:  19  00:15:33  -6.44  -4.03  -538.462327    2      1      
iter:  20  00:19:51  -6.43  -4.28  -538.460793    2      1      
iter:  21  00:24:01  -6.73  -4.17  -538.461508    2      1      
iter:  22  00:28:06  -6.85  -4.47  -538.461543    2      1      
iter:  23  00:32:12  -7.05  -4.59  -538.461830    2      1      
iter:  24  00:36:17  -7.77  -4.73  -538.462128    2      1      

Converged after 24 iterations.

Dipole moment: (-54.558026, -38.881522, 0.954954) |e|*Ang

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

Kinetic:       +339.553486
Potential:     -507.806132
External:        +0.000000
XC:            -386.281570
Entropy (-ST):   -2.025870
Local:          +17.085024
--------------------------
Free energy:   -539.475063
Extrapolated:  -538.462128

Fermi level: -4.98714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.01576    0.12690
  0   346     -4.97003    0.10163
  0   347     -4.95985    0.09604
  0   348     -4.95195    0.09176

  1   345     -5.04506    0.28483
  1   346     -5.02788    0.26687
  1   347     -4.96199    0.19442
  1   348     -4.93011    0.16052



Forces in eV/Ang:
  0 O    -0.00024   -0.01198    1.98101
  1 Ru    0.00034   -0.01602   -2.35246
  2 Ru   -0.00004   -0.01082    1.49241
  3 O    -1.15568    0.00535   -0.57352
  4 O     1.15555    0.00531   -0.57345
  5 O    -0.00021   -0.02523   -0.18871
  6 O     0.00004   -0.02107    0.37770
  7 Ru    0.00055   -0.02106   -0.17691
  8 Ru    0.00048    0.01778    0.21999
  9 O    -0.79635   -0.00282    0.08404
 10 O     0.79619   -0.00262    0.08392
 11 O    -0.00074   -0.00923   -0.22204
 12 O    -0.00005    0.06645    0.02839
 13 Ru    0.00471   -0.30520    0.07293
 14 Ru    0.00056   -0.00327   -0.01393
 15 O     0.00983    0.01082    0.00093
 16 O    -0.00851    0.01043   -0.00012
 17 O    -0.00193    0.07856    0.16264
 18 O    -0.00144    0.03683    0.03075
 19 Ru    0.00600   -0.26281   -0.11916
 20 Ru   -0.00181   -0.22039   -0.68572
 21 O     0.38643   -0.39100    0.08253
 22 O    -0.39339   -0.37578    0.09651
 23 O     0.00089    0.01213    0.33567
 24 O    -0.00002   -0.00533    1.95543
 25 Ru    0.00031    0.02668   -2.38523
 26 Ru   -0.00005    0.00287    1.52698
 27 O    -1.21269   -0.00642   -0.60014
 28 O     1.21257   -0.00645   -0.60011
 29 O    -0.00005    0.00544   -0.23836
 30 O    -0.00005    0.00524    0.36568
 31 Ru    0.00041    0.04612   -0.20005
 32 Ru    0.00004   -0.05226    0.31349
 33 O    -0.84546    0.00194    0.01316
 34 O     0.84538    0.00201    0.01311
 35 O    -0.00069   -0.03986   -0.24435
 36 O    -0.00102   -0.12232   -0.00723
 37 Ru    0.00709    0.13183    0.19406
 38 Ru   -0.00034    0.01818    0.01030
 39 O     0.00068   -0.00552    0.00971
 40 O     0.00050   -0.00473    0.00951
 41 O    -0.00184   -0.00935    0.00906
 42 O     0.00135    0.06280    0.00484
 43 Ru    0.00189    0.26250   -0.08432
 44 Ru    0.00667   -0.13454   -1.37467
 45 O     0.27367    0.69655    0.36272
 46 O    -0.26765    0.66791    0.37722
 47 O    -0.00026   -0.06541    0.05393
 48 O     0.00004    0.02304    1.97520
 49 Ru   -0.00023   -0.01144   -2.37825
 50 Ru   -0.00003    0.00742    1.50354
 51 O    -1.21261    0.00136   -0.59459
 52 O     1.21268    0.00136   -0.59458
 53 O    -0.00008    0.02117   -0.23483
 54 O    -0.00007    0.00999    0.37460
 55 Ru    0.00051   -0.01480   -0.20790
 56 Ru    0.00015   -0.00000    0.30958
 57 O    -0.86095   -0.01299    0.02132
 58 O     0.86084   -0.01314    0.02091
 59 O    -0.00073    0.01658   -0.21968
 60 O    -0.00093    0.07480   -0.06948
 61 Ru    0.00199    0.14593    0.06003
 62 Ru    0.00036   -0.01429    0.03490
 63 O     0.01425    0.00223    0.00922
 64 O    -0.01275    0.00192    0.00916
 65 O     0.00051    0.02217    0.01937
 66 O     0.00052   -0.07014   -0.00172
 67 Ru   -0.00025    0.04023   -0.08090
 68 Ru    0.00044    0.14281   -0.12720
 69 O    -0.21169   -0.24893    0.28876
 70 O     0.21667   -0.25261    0.28988
 71 O     0.00271    0.06395    0.07662
 72 O    -0.03639    0.13551   -0.61151
 73 N     0.01087   -0.14982    0.69145
 74 O    -0.21040   -0.10257   -0.65667
 75 N     0.17431    0.13392    0.65765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286726    1.200327   24.043353    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233991    1.462416   22.889566    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054457    3.560245   27.023018    ( 0.0000,  0.0000,  0.0000)
  75 N      2.724372    3.459870   25.912817    ( 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  00:46:27  -3.34   +inf  -539.092059    4      1      
iter:   2  00:50:45  -2.16  -2.15  -557.213714    38     1      
iter:   3  00:55:04  -1.47  -1.52  -587.538536    33     1      
iter:   4  00:59:22  -2.04  -1.29  -541.074610    4      1      
iter:   5  01:03:38  -2.36  -1.97  -539.992059    3      1      
iter:   6  01:07:53  -2.98  -2.21  -539.455095    4      1      
iter:   7  01:12:11  -2.77  -2.54  -538.665418    36     1      
iter:   8  01:16:27  -3.08  -2.26  -538.896983    4      1      
iter:   9  01:20:44  -3.91  -2.63  -538.925229    3      1      
iter:  10  01:25:02  -3.91  -2.61  -539.033984    3      1      
iter:  11  01:29:20  -4.47  -2.65  -539.090766    3      1      
iter:  12  01:33:38  -4.08  -2.67  -538.645961    4      1      
iter:  13  01:37:55  -2.65  -2.76  -541.757095    36     1      
iter:  14  01:42:12  -2.66  -2.14  -538.444654    36     1      
iter:  15  01:46:30  -3.65  -3.30  -538.446756    2      1      
iter:  16  01:50:47  -3.91  -3.26  -538.466052    3      1      
iter:  17  01:55:04  -4.65  -3.41  -538.447051    3      1      
iter:  18  01:59:21  -5.13  -3.37  -538.439041    3      1      
iter:  19  02:03:37  -5.09  -3.07  -538.464036    3      1      
iter:  20  02:07:55  -5.21  -3.28  -538.453559    2      1      
iter:  21  02:12:12  -5.53  -3.83  -538.451193    2      1      
iter:  22  02:16:29  -5.56  -3.99  -538.449588    2      1      
iter:  23  02:20:43  -5.68  -3.97  -538.447993    2      1      
iter:  24  02:24:57  -5.98  -3.86  -538.449980    2      1      
iter:  25  02:29:11  -6.39  -4.24  -538.450462    2      1      
iter:  26  02:33:22  -6.80  -4.53  -538.450580    2      1      
iter:  27  02:37:28  -7.15  -4.55  -538.449917    2      1      
iter:  28  02:41:33  -7.15  -4.30  -538.450635    2      1      
iter:  29  02:45:38  -7.34  -4.71  -538.451061    2      1      
iter:  30  02:49:42  -7.76  -4.43  -538.450527    2      1      

Converged after 30 iterations.

Dipole moment: (-54.558990, -38.868179, 0.923747) |e|*Ang

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

Kinetic:       +338.472942
Potential:     -506.959139
External:        +0.000000
XC:            -386.028402
Entropy (-ST):   -2.026188
Local:          +17.077166
--------------------------
Free energy:   -539.463621
Extrapolated:  -538.450527

Fermi level: -5.01521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.04387    0.12693
  0   346     -4.99796    0.10155
  0   347     -4.98783    0.09600
  0   348     -4.97992    0.09171

  1   345     -5.07298    0.28468
  1   346     -5.05598    0.26691
  1   347     -4.98991    0.19427
  1   348     -4.95826    0.16060



Forces in eV/Ang:
  0 O    -0.00025   -0.01207    1.98192
  1 Ru    0.00035   -0.01585   -2.35403
  2 Ru   -0.00004   -0.01089    1.49336
  3 O    -1.15623    0.00542   -0.57306
  4 O     1.15609    0.00539   -0.57299
  5 O    -0.00022   -0.02534   -0.18899
  6 O     0.00004   -0.02110    0.37776
  7 Ru    0.00055   -0.02097   -0.17679
  8 Ru    0.00051    0.01774    0.21987
  9 O    -0.79689   -0.00274    0.08373
 10 O     0.79673   -0.00255    0.08361
 11 O    -0.00075   -0.00926   -0.22181
 12 O    -0.00005    0.06631    0.02836
 13 Ru    0.00484   -0.30302    0.07283
 14 Ru    0.00056   -0.00342   -0.01428
 15 O     0.01011    0.01084   -0.00055
 16 O    -0.00881    0.01041   -0.00163
 17 O    -0.00158    0.07756    0.15275
 18 O    -0.00143    0.03695    0.03160
 19 Ru    0.00589   -0.26063   -0.11124
 20 Ru   -0.00659   -0.21420   -0.78304
 21 O     0.38661   -0.39042    0.07530
 22 O    -0.39365   -0.37596    0.08844
 23 O     0.00114    0.01205    0.32234
 24 O    -0.00002   -0.00549    1.95644
 25 Ru    0.00032    0.02635   -2.38665
 26 Ru   -0.00005    0.00268    1.52787
 27 O    -1.21325   -0.00656   -0.59970
 28 O     1.21312   -0.00659   -0.59967
 29 O    -0.00005    0.00532   -0.23841
 30 O    -0.00004    0.00523    0.36581
 31 Ru    0.00040    0.04593   -0.19991
 32 Ru    0.00004   -0.05225    0.31358
 33 O    -0.84600    0.00184    0.01284
 34 O     0.84593    0.00192    0.01280
 35 O    -0.00069   -0.03994   -0.24421
 36 O    -0.00105   -0.12172   -0.00751
 37 Ru    0.00722    0.12991    0.19390
 38 Ru   -0.00034    0.01807    0.01018
 39 O     0.00104   -0.00561    0.00827
 40 O     0.00012   -0.00478    0.00803
 41 O    -0.00183   -0.00971    0.01062
 42 O     0.00135    0.06189    0.00533
 43 Ru    0.00183    0.25978   -0.07716
 44 Ru    0.00661   -0.13301   -1.37574
 45 O     0.27237    0.69597    0.35636
 46 O    -0.26628    0.66772    0.37035
 47 O    -0.00017   -0.06554    0.04500
 48 O     0.00004    0.02328    1.97615
 49 Ru   -0.00024   -0.01128   -2.37947
 50 Ru   -0.00003    0.00769    1.50448
 51 O    -1.21320    0.00142   -0.59416
 52 O     1.21328    0.00142   -0.59414
 53 O    -0.00008    0.02140   -0.23492
 54 O    -0.00007    0.01003    0.37469
 55 Ru    0.00051   -0.01470   -0.20776
 56 Ru    0.00015    0.00003    0.30962
 57 O    -0.86153   -0.01297    0.02102
 58 O     0.86141   -0.01312    0.02060
 59 O    -0.00073    0.01668   -0.21960
 60 O    -0.00095    0.07414   -0.06950
 61 Ru    0.00204    0.14621    0.06010
 62 Ru    0.00035   -0.01401    0.03468
 63 O     0.01429    0.00229    0.00764
 64 O    -0.01283    0.00198    0.00758
 65 O     0.00053    0.02238    0.02103
 66 O     0.00053   -0.06929   -0.00129
 67 Ru   -0.00033    0.04043   -0.07653
 68 Ru    0.00035    0.14303   -0.12677
 69 O    -0.21243   -0.24926    0.28403
 70 O     0.21741   -0.25297    0.28512
 71 O     0.00278    0.06419    0.06736
 72 O    -0.05947    0.24345   -1.08406
 73 N     0.04627   -0.26648    1.27499
 74 O    -0.35930   -0.12924   -1.15672
 75 N     0.31525    0.17078    1.16045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286624    1.200304   24.044277    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233588    1.462526   22.886582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054028    3.556379   27.025473    ( 0.0000,  0.0000,  0.0000)
  75 N      2.722919    3.459400   25.914123    ( 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  02:59:52  -3.91   +inf  -538.445790    3      1      
iter:   2  03:04:09  -3.55  -2.79  -538.977526    4      1      
iter:   3  03:08:27  -3.56  -2.43  -538.590213    4      1      
iter:   4  03:12:44  -4.07  -2.67  -538.504397    3      1      
iter:   5  03:17:01  -4.65  -2.75  -538.504163    2      1      
iter:   6  03:21:18  -5.17  -3.04  -538.562867    3      1      
iter:   7  03:25:36  -4.90  -2.87  -538.460000    3      1      
iter:   8  03:29:54  -4.85  -3.37  -538.441373    3      1      
iter:   9  03:34:11  -5.86  -3.81  -538.448982    2      1      
iter:  10  03:38:28  -5.90  -3.71  -538.451239    2      1      
iter:  11  03:42:46  -5.93  -3.58  -538.444037    2      1      
iter:  12  03:47:03  -5.89  -4.05  -538.441937    2      1      
iter:  13  03:51:21  -6.47  -4.01  -538.443326    2      1      
iter:  14  03:55:39  -6.13  -4.45  -538.442178    2      1      
iter:  15  03:59:57  -6.37  -4.03  -538.443114    2      1      
iter:  16  04:04:16  -6.37  -4.14  -538.442669    2      1      
iter:  17  04:08:34  -6.92  -4.17  -538.443835    2      1      
iter:  18  04:12:51  -7.35  -4.93  -538.443613    2      1      
iter:  19  04:17:09  -7.47  -4.74  -538.444049    2      1      

Converged after 19 iterations.

Dipole moment: (-54.559474, -38.861398, 0.915308) |e|*Ang

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

Kinetic:       +338.126892
Potential:     -506.695730
External:        +0.000000
XC:            -385.946105
Entropy (-ST):   -2.025620
Local:          +17.083704
--------------------------
Free energy:   -539.456859
Extrapolated:  -538.444049

Fermi level: -5.02234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.05114    0.12700
  0   346     -5.00525    0.10164
  0   347     -4.99458    0.09579
  0   348     -4.98708    0.09172

  1   345     -5.08030    0.28488
  1   346     -5.06315    0.26695
  1   347     -4.99726    0.19449
  1   348     -4.96529    0.16050



Forces in eV/Ang:
  0 O    -0.00025   -0.01209    1.98272
  1 Ru    0.00036   -0.01596   -2.35297
  2 Ru   -0.00004   -0.01098    1.49121
  3 O    -1.15447    0.00538   -0.57335
  4 O     1.15432    0.00535   -0.57328
  5 O    -0.00023   -0.02533   -0.18807
  6 O     0.00004   -0.02109    0.37711
  7 Ru    0.00055   -0.02106   -0.17621
  8 Ru    0.00052    0.01770    0.22055
  9 O    -0.79563   -0.00273    0.08416
 10 O     0.79548   -0.00255    0.08404
 11 O    -0.00075   -0.00921   -0.22090
 12 O    -0.00005    0.06627    0.02822
 13 Ru    0.00492   -0.30236    0.07119
 14 Ru    0.00056   -0.00336   -0.01391
 15 O     0.01060    0.01085    0.00120
 16 O    -0.00931    0.01039    0.00010
 17 O    -0.00137    0.07777    0.14872
 18 O    -0.00142    0.03682    0.02916
 19 Ru    0.00579   -0.25949   -0.10518
 20 Ru   -0.00963   -0.21178   -0.84307
 21 O     0.38795   -0.39153    0.07430
 22 O    -0.39498   -0.37757    0.08691
 23 O     0.00124    0.01181    0.32124
 24 O    -0.00002   -0.00540    1.95719
 25 Ru    0.00033    0.02650   -2.38557
 26 Ru   -0.00005    0.00281    1.52578
 27 O    -1.21148   -0.00649   -0.59998
 28 O     1.21136   -0.00652   -0.59995
 29 O    -0.00005    0.00535   -0.23740
 30 O    -0.00004    0.00522    0.36516
 31 Ru    0.00040    0.04603   -0.19934
 32 Ru    0.00004   -0.05216    0.31439
 33 O    -0.84473    0.00186    0.01330
 34 O     0.84466    0.00194    0.01325
 35 O    -0.00069   -0.03995   -0.24349
 36 O    -0.00106   -0.12102   -0.00798
 37 Ru    0.00728    0.12970    0.19240
 38 Ru   -0.00035    0.01808    0.01046
 39 O     0.00155   -0.00560    0.01004
 40 O    -0.00039   -0.00474    0.00978
 41 O    -0.00181   -0.00971    0.01151
 42 O     0.00135    0.06183    0.00297
 43 Ru    0.00179    0.25816   -0.07198
 44 Ru    0.00655   -0.13148   -1.37511
 45 O     0.27272    0.69615    0.35586
 46 O    -0.26660    0.66822    0.36949
 47 O    -0.00010   -0.06535    0.04566
 48 O     0.00004    0.02322    1.97692
 49 Ru   -0.00025   -0.01131   -2.37863
 50 Ru   -0.00003    0.00764    1.50235
 51 O    -1.21141    0.00139   -0.59446
 52 O     1.21149    0.00140   -0.59445
 53 O    -0.00008    0.02137   -0.23390
 54 O    -0.00007    0.01003    0.37402
 55 Ru    0.00051   -0.01471   -0.20720
 56 Ru    0.00015   -0.00004    0.31047
 57 O    -0.86028   -0.01300    0.02141
 58 O     0.86016   -0.01314    0.02098
 59 O    -0.00073    0.01663   -0.21884
 60 O    -0.00097    0.07349   -0.06978
 61 Ru    0.00207    0.14596    0.05911
 62 Ru    0.00035   -0.01410    0.03500
 63 O     0.01474    0.00227    0.00956
 64 O    -0.01330    0.00196    0.00951
 65 O     0.00055    0.02213    0.02251
 66 O     0.00055   -0.06909   -0.00356
 67 Ru   -0.00041    0.04090   -0.07179
 68 Ru    0.00030    0.14314   -0.12584
 69 O    -0.21257   -0.24904    0.28705
 70 O     0.21756   -0.25275    0.28810
 71 O     0.00279    0.06440    0.06791
 72 O    -0.07310    0.30063   -1.35025
 73 N     0.06952   -0.32496    1.60512
 74 O    -0.38767   -0.12891   -1.25791
 75 N     0.34074    0.17066    1.24913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286634    1.200124   24.045735    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233402    1.462607   22.883041    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054222    3.552492   27.029998    ( 0.0000,  0.0000,  0.0000)
  75 N      2.721042    3.458154   25.914579    ( 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  04:52:58  -3.51   +inf  -538.910154    4      1      
iter:   2  04:57:17  -2.18  -2.17  -557.864472    38     1      
iter:   3  05:01:35  -1.56  -1.51  -576.909947    37     1      
iter:   4  05:05:54  -2.09  -1.34  -540.909380    3      1      
iter:   5  05:10:13  -2.41  -1.96  -539.729842    4      1      
iter:   6  05:14:32  -3.13  -2.29  -539.253203    4      1      
iter:   7  05:18:51  -2.66  -2.58  -539.446375    35     1      
iter:   8  05:23:09  -2.85  -2.05  -538.925721    35     1      
iter:   9  05:27:29  -3.99  -2.61  -538.813858    3      1      
iter:  10  05:31:50  -4.05  -2.69  -538.869699    3      1      
iter:  11  05:36:08  -4.78  -2.69  -538.930601    3      1      
iter:  12  05:40:26  -4.42  -2.69  -538.661355    4      1      
iter:  13  05:44:44  -2.73  -2.76  -541.422140    37     1      
iter:  14  05:49:01  -2.60  -2.17  -538.422170    34     1      
iter:  15  05:53:19  -3.29  -2.87  -538.471769    3      1      
iter:  16  05:57:37  -4.61  -3.12  -538.417898    3      1      
iter:  17  06:01:53  -5.04  -3.05  -538.417977    3      1      
iter:  18  06:06:11  -5.51  -3.16  -538.419276    2      1      
iter:  19  06:10:29  -5.24  -3.12  -538.431562    3      1      
iter:  20  06:14:43  -5.47  -3.72  -538.427357    2      1      
iter:  21  06:18:57  -5.63  -3.88  -538.429897    2      1      
iter:  22  06:23:10  -5.67  -3.87  -538.427152    2      1      
iter:  23  06:27:23  -6.11  -4.00  -538.427252    2      1      
iter:  24  06:31:33  -6.48  -4.06  -538.429071    2      1      
iter:  25  06:35:37  -6.64  -4.33  -538.428870    2      1      
iter:  26  06:39:41  -6.58  -4.32  -538.427952    2      1      
iter:  27  06:43:46  -6.99  -4.30  -538.428444    2      1      
iter:  28  06:47:50  -7.21  -4.56  -538.428668    2      1      
iter:  29  06:51:54  -7.43  -4.73  -538.428430    2      1      

Converged after 29 iterations.

Dipole moment: (-54.560513, -38.851833, 0.892103) |e|*Ang

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

Kinetic:       +337.350600
Potential:     -506.087683
External:        +0.000000
XC:            -385.756736
Entropy (-ST):   -2.026607
Local:          +17.078692
--------------------------
Free energy:   -539.441734
Extrapolated:  -538.428430

Fermi level: -5.04321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.07178    0.12687
  0   346     -5.02569    0.10140
  0   347     -5.01552    0.09583
  0   348     -5.00769    0.09158

  1   345     -5.10095    0.28465
  1   346     -5.08394    0.26686
  1   347     -5.01767    0.19400
  1   348     -4.98628    0.16062



Forces in eV/Ang:
  0 O    -0.00025   -0.01214    1.98285
  1 Ru    0.00036   -0.01600   -2.35479
  2 Ru   -0.00004   -0.01103    1.49323
  3 O    -1.15646    0.00539   -0.57314
  4 O     1.15632    0.00536   -0.57307
  5 O    -0.00023   -0.02538   -0.18900
  6 O     0.00004   -0.02111    0.37789
  7 Ru    0.00055   -0.02113   -0.17643
  8 Ru    0.00053    0.01768    0.22039
  9 O    -0.79696   -0.00275    0.08416
 10 O     0.79681   -0.00256    0.08404
 11 O    -0.00075   -0.00926   -0.22186
 12 O    -0.00005    0.06624    0.02861
 13 Ru    0.00492   -0.30047    0.06958
 14 Ru    0.00055   -0.00344   -0.01557
 15 O     0.01026    0.01087    0.00033
 16 O    -0.00897    0.01040   -0.00077
 17 O    -0.00129    0.07762    0.14009
 18 O    -0.00141    0.03694    0.03033
 19 Ru    0.00572   -0.25788   -0.10305
 20 Ru   -0.01169   -0.20866   -0.91898
 21 O     0.38798   -0.39145    0.06961
 22 O    -0.39495   -0.37741    0.08244
 23 O     0.00160    0.01202    0.31229
 24 O    -0.00002   -0.00538    1.95731
 25 Ru    0.00033    0.02647   -2.38734
 26 Ru   -0.00005    0.00283    1.52782
 27 O    -1.21348   -0.00654   -0.59976
 28 O     1.21335   -0.00657   -0.59973
 29 O    -0.00005    0.00537   -0.23813
 30 O    -0.00004    0.00528    0.36590
 31 Ru    0.00040    0.04602   -0.19955
 32 Ru    0.00004   -0.05206    0.31437
 33 O    -0.84607    0.00185    0.01329
 34 O     0.84600    0.00193    0.01325
 35 O    -0.00069   -0.03999   -0.24442
 36 O    -0.00106   -0.12076   -0.00745
 37 Ru    0.00732    0.12761    0.19105
 38 Ru   -0.00034    0.01794    0.00907
 39 O     0.00117   -0.00567    0.00912
 40 O    -0.00002   -0.00480    0.00886
 41 O    -0.00181   -0.00962    0.01237
 42 O     0.00137    0.06111    0.00369
 43 Ru    0.00175    0.25618   -0.06967
 44 Ru    0.00660   -0.13039   -1.37049
 45 O     0.27051    0.69523    0.35365
 46 O    -0.26444    0.66740    0.36741
 47 O    -0.00006   -0.06581    0.03998
 48 O     0.00004    0.02323    1.97702
 49 Ru   -0.00025   -0.01125   -2.38040
 50 Ru   -0.00003    0.00767    1.50443
 51 O    -1.21344    0.00144   -0.59420
 52 O     1.21352    0.00144   -0.59419
 53 O    -0.00008    0.02138   -0.23467
 54 O    -0.00007    0.00999    0.37474
 55 Ru    0.00052   -0.01463   -0.20749
 56 Ru    0.00014   -0.00006    0.31041
 57 O    -0.86161   -0.01297    0.02137
 58 O     0.86149   -0.01311    0.02094
 59 O    -0.00073    0.01674   -0.21970
 60 O    -0.00097    0.07316   -0.06908
 61 Ru    0.00208    0.14607    0.05797
 62 Ru    0.00035   -0.01387    0.03368
 63 O     0.01446    0.00230    0.00858
 64 O    -0.01303    0.00199    0.00853
 65 O     0.00055    0.02213    0.02298
 66 O     0.00056   -0.06849   -0.00286
 67 Ru   -0.00043    0.04121   -0.07200
 68 Ru    0.00033    0.14389   -0.12149
 69 O    -0.21434   -0.24945    0.28429
 70 O     0.21931   -0.25320    0.28534
 71 O     0.00287    0.06452    0.06165
 72 O    -0.09028    0.37779   -1.69158
 73 N     0.09045   -0.40359    2.04184
 74 O    -0.48442   -0.14545   -1.60227
 75 N     0.44671    0.18633    1.60926

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286547    1.200081   24.045939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233395    1.462262   22.881262    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054334    3.549143   27.033375    ( 0.0000,  0.0000,  0.0000)
  75 N      2.719881    3.457786   25.916471    ( 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  07:02:05  -4.02   +inf  -538.497788    2      1      
iter:   2  07:06:22  -3.03  -2.71  -542.329806    3      1      
iter:   3  07:10:41  -3.79  -1.73  -539.029076    3      1      
iter:   4  07:15:00  -3.28  -2.12  -538.422437    3      1      
iter:   5  07:19:18  -4.10  -3.41  -538.427994    3      1      
iter:   6  07:23:37  -4.49  -3.64  -538.431220    2      1      
iter:   7  07:27:56  -5.25  -3.45  -538.427003    2      1      
iter:   8  07:32:15  -5.31  -3.85  -538.424848    2      1      
iter:   9  07:36:33  -5.89  -3.75  -538.421750    2      1      
iter:  10  07:40:50  -6.22  -4.20  -538.421879    2      1      
iter:  11  07:45:06  -6.39  -4.20  -538.422504    2      1      
iter:  12  07:49:23  -6.26  -4.47  -538.422444    2      1      
iter:  13  07:53:39  -6.75  -4.39  -538.421190    2      1      
iter:  14  07:57:55  -6.55  -4.05  -538.422289    2      1      
iter:  15  08:02:11  -6.54  -4.57  -538.422733    2      1      
iter:  16  08:06:28  -7.00  -4.34  -538.421907    2      1      
iter:  17  08:10:45  -7.26  -4.58  -538.421834    2      1      
iter:  18  08:14:59  -7.51  -4.88  -538.421997    2      1      

Converged after 18 iterations.

Dipole moment: (-54.560565, -38.848413, 0.883395) |e|*Ang

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

Kinetic:       +337.136281
Potential:     -505.929859
External:        +0.000000
XC:            -385.701273
Entropy (-ST):   -2.026143
Local:          +17.085926
--------------------------
Free energy:   -539.435069
Extrapolated:  -538.421997

Fermi level: -5.05061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.07938    0.12698
  0   346     -5.03337    0.10156
  0   347     -5.02265    0.09568
  0   348     -5.01520    0.09164

  1   345     -5.10847    0.28478
  1   346     -5.09140    0.26693
  1   347     -5.02539    0.19435
  1   348     -4.99355    0.16049



Forces in eV/Ang:
  0 O    -0.00025   -0.01203    1.98419
  1 Ru    0.00036   -0.01588   -2.35362
  2 Ru   -0.00004   -0.01088    1.49242
  3 O    -1.15531    0.00542   -0.57265
  4 O     1.15517    0.00539   -0.57258
  5 O    -0.00023   -0.02528   -0.18796
  6 O     0.00004   -0.02107    0.37753
  7 Ru    0.00055   -0.02107   -0.17574
  8 Ru    0.00052    0.01776    0.22076
  9 O    -0.79579   -0.00272    0.08392
 10 O     0.79564   -0.00253    0.08380
 11 O    -0.00075   -0.00920   -0.22110
 12 O    -0.00005    0.06631    0.02811
 13 Ru    0.00492   -0.30017    0.06961
 14 Ru    0.00056   -0.00330   -0.01437
 15 O     0.01075    0.01087    0.00089
 16 O    -0.00944    0.01040   -0.00021
 17 O    -0.00137    0.07874    0.13828
 18 O    -0.00141    0.03706    0.02855
 19 Ru    0.00562   -0.25735   -0.09797
 20 Ru   -0.01192   -0.20884   -0.95932
 21 O     0.38938   -0.39307    0.06752
 22 O    -0.39628   -0.37885    0.08055
 23 O     0.00159    0.01183    0.31115
 24 O    -0.00002   -0.00546    1.95863
 25 Ru    0.00033    0.02652   -2.38636
 26 Ru   -0.00005    0.00276    1.52707
 27 O    -1.21231   -0.00649   -0.59926
 28 O     1.21219   -0.00652   -0.59924
 29 O    -0.00005    0.00530   -0.23711
 30 O    -0.00004    0.00526    0.36549
 31 Ru    0.00040    0.04606   -0.19886
 32 Ru    0.00004   -0.05206    0.31486
 33 O    -0.84489    0.00187    0.01303
 34 O     0.84481    0.00195    0.01298
 35 O    -0.00069   -0.04003   -0.24380
 36 O    -0.00105   -0.12011   -0.00829
 37 Ru    0.00727    0.12728    0.19119
 38 Ru   -0.00034    0.01790    0.01021
 39 O     0.00167   -0.00562    0.00974
 40 O    -0.00052   -0.00475    0.00947
 41 O    -0.00180   -0.00960    0.01252
 42 O     0.00136    0.06101    0.00203
 43 Ru    0.00168    0.25597   -0.06442
 44 Ru    0.00662   -0.12931   -1.37418
 45 O     0.27102    0.69555    0.35256
 46 O    -0.26495    0.66764    0.36641
 47 O    -0.00008   -0.06570    0.03957
 48 O     0.00004    0.02321    1.97839
 49 Ru   -0.00024   -0.01141   -2.37935
 50 Ru   -0.00003    0.00760    1.50360
 51 O    -1.21227    0.00135   -0.59373
 52 O     1.21235    0.00136   -0.59372
 53 O    -0.00008    0.02137   -0.23362
 54 O    -0.00007    0.00998    0.37442
 55 Ru    0.00052   -0.01474   -0.20681
 56 Ru    0.00015   -0.00020    0.31093
 57 O    -0.86044   -0.01303    0.02110
 58 O     0.86032   -0.01317    0.02068
 59 O    -0.00073    0.01671   -0.21911
 60 O    -0.00097    0.07272   -0.06982
 61 Ru    0.00207    0.14587    0.05818
 62 Ru    0.00035   -0.01394    0.03469
 63 O     0.01488    0.00226    0.00926
 64 O    -0.01343    0.00196    0.00921
 65 O     0.00055    0.02202    0.02355
 66 O     0.00057   -0.06849   -0.00457
 67 Ru   -0.00048    0.04115   -0.06675
 68 Ru    0.00036    0.14326   -0.12480
 69 O    -0.21382   -0.24943    0.28471
 70 O     0.21882   -0.25315    0.28574
 71 O     0.00282    0.06466    0.06167
 72 O    -0.09594    0.40416   -1.82342
 73 N     0.09634   -0.42875    2.21736
 74 O    -0.52370   -0.14994   -1.73572
 75 N     0.48655    0.19609    1.73425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286381    1.200104   24.045118    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233524    1.461589   22.880909    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054230    3.546196   27.035392    ( 0.0000,  0.0000,  0.0000)
  75 N      2.719440    3.458374   25.919953    ( 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  08:29:55  -4.14   +inf  -538.512053    3      1      
iter:   2  08:34:12  -3.34  -2.88  -539.823820    4      1      
iter:   3  08:38:29  -3.42  -1.99  -538.738096    3      1      
iter:   4  08:42:46  -4.01  -2.37  -538.435346    3      1      
iter:   5  08:47:04  -4.67  -3.61  -538.430200    2      1      
iter:   6  08:51:21  -5.33  -3.71  -538.424099    2      1      
iter:   7  08:55:38  -5.88  -3.96  -538.425006    2      1      
iter:   8  08:59:56  -6.19  -4.09  -538.425887    2      1      
iter:   9  09:04:13  -6.44  -4.54  -538.426342    2      1      
iter:  10  09:08:29  -6.94  -4.50  -538.425438    2      1      
iter:  11  09:12:46  -6.97  -4.32  -538.425791    2      1      
iter:  12  09:17:03  -7.15  -4.57  -538.426050    2      1      
iter:  13  09:21:19  -7.11  -4.68  -538.426620    2      1      
iter:  14  09:25:36  -7.15  -4.41  -538.426202    2      1      
iter:  15  09:29:54  -7.29  -4.54  -538.425622    2      1      
iter:  16  09:34:10  -7.44  -4.63  -538.426015    2      1      

Converged after 16 iterations.

Dipole moment: (-54.560580, -38.850554, 0.891578) |e|*Ang

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

Kinetic:       +337.328741
Potential:     -506.076151
External:        +0.000000
XC:            -385.759608
Entropy (-ST):   -2.025793
Local:          +17.093900
--------------------------
Free energy:   -539.438912
Extrapolated:  -538.426015

Fermi level: -5.04326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.07201    0.12697
  0   346     -5.02605    0.10157
  0   347     -5.01528    0.09567
  0   348     -5.00787    0.09165

  1   345     -5.10125    0.28491
  1   346     -5.08407    0.26694
  1   347     -5.01810    0.19442
  1   348     -4.98613    0.16042



Forces in eV/Ang:
  0 O    -0.00025   -0.01200    1.98393
  1 Ru    0.00035   -0.01589   -2.35293
  2 Ru   -0.00004   -0.01090    1.49163
  3 O    -1.15489    0.00544   -0.57292
  4 O     1.15475    0.00540   -0.57285
  5 O    -0.00022   -0.02520   -0.18805
  6 O     0.00004   -0.02101    0.37748
  7 Ru    0.00055   -0.02109   -0.17613
  8 Ru    0.00051    0.01773    0.22095
  9 O    -0.79593   -0.00270    0.08432
 10 O     0.79578   -0.00252    0.08420
 11 O    -0.00075   -0.00916   -0.22127
 12 O    -0.00005    0.06640    0.02808
 13 Ru    0.00487   -0.30032    0.06914
 14 Ru    0.00055   -0.00331   -0.01433
 15 O     0.01085    0.01084    0.00115
 16 O    -0.00953    0.01038    0.00006
 17 O    -0.00147    0.08010    0.13716
 18 O    -0.00143    0.03710    0.02849
 19 Ru    0.00566   -0.25697   -0.09813
 20 Ru   -0.01109   -0.21134   -0.95792
 21 O     0.39004   -0.39384    0.06822
 22 O    -0.39685   -0.37925    0.08174
 23 O     0.00177    0.01199    0.31318
 24 O    -0.00002   -0.00547    1.95845
 25 Ru    0.00032    0.02656   -2.38559
 26 Ru   -0.00005    0.00277    1.52622
 27 O    -1.21186   -0.00647   -0.59950
 28 O     1.21174   -0.00650   -0.59948
 29 O    -0.00005    0.00528   -0.23719
 30 O    -0.00004    0.00524    0.36544
 31 Ru    0.00040    0.04608   -0.19929
 32 Ru    0.00004   -0.05205    0.31499
 33 O    -0.84501    0.00189    0.01347
 34 O     0.84494    0.00196    0.01342
 35 O    -0.00069   -0.04003   -0.24396
 36 O    -0.00104   -0.12000   -0.00831
 37 Ru    0.00720    0.12670    0.19084
 38 Ru   -0.00034    0.01789    0.01015
 39 O     0.00179   -0.00561    0.01002
 40 O    -0.00063   -0.00477    0.00977
 41 O    -0.00179   -0.00979    0.01223
 42 O     0.00135    0.06109    0.00177
 43 Ru    0.00176    0.25577   -0.06347
 44 Ru    0.00658   -0.12968   -1.37196
 45 O     0.27087    0.69509    0.35548
 46 O    -0.26488    0.66709    0.36969
 47 O    -0.00000   -0.06591    0.04208
 48 O     0.00004    0.02318    1.97813
 49 Ru   -0.00024   -0.01144   -2.37861
 50 Ru   -0.00003    0.00760    1.50279
 51 O    -1.21183    0.00131   -0.59398
 52 O     1.21191    0.00132   -0.59396
 53 O    -0.00008    0.02133   -0.23366
 54 O    -0.00007    0.00994    0.37440
 55 Ru    0.00051   -0.01475   -0.20719
 56 Ru    0.00015   -0.00020    0.31114
 57 O    -0.86057   -0.01305    0.02152
 58 O     0.86046   -0.01320    0.02110
 59 O    -0.00073    0.01665   -0.21924
 60 O    -0.00096    0.07277   -0.06982
 61 Ru    0.00204    0.14594    0.05749
 62 Ru    0.00035   -0.01393    0.03465
 63 O     0.01490    0.00228    0.00955
 64 O    -0.01344    0.00197    0.00950
 65 O     0.00054    0.02239    0.02339
 66 O     0.00056   -0.06862   -0.00473
 67 Ru   -0.00043    0.04142   -0.06614
 68 Ru    0.00040    0.14344   -0.12423
 69 O    -0.21348   -0.24935    0.28661
 70 O     0.21848   -0.25307    0.28767
 71 O     0.00281    0.06461    0.06380
 72 O    -0.09252    0.39058   -1.76957
 73 N     0.09100   -0.41057    2.17107
 74 O    -0.48845   -0.13983   -1.60597
 75 N     0.44301    0.18677    1.59285

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286343    1.199942   24.045193    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233692    1.461141   22.879727    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054500    3.543241   27.038860    ( 0.0000,  0.0000,  0.0000)
  75 N      2.718565    3.458250   25.922418    ( 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  10:01:50  -4.06   +inf  -538.431071    3      1      
iter:   2  10:06:07  -3.00  -2.63  -542.244839    3      1      
iter:   3  10:10:24  -2.64  -1.85  -541.056538    3      1      
iter:   4  10:14:41  -3.03  -1.87  -538.652684    3      1      
iter:   5  10:18:57  -3.55  -2.51  -538.534464    3      1      
iter:   6  10:23:14  -4.29  -2.87  -538.463873    3      1      
iter:   7  10:27:31  -4.47  -3.15  -538.407024    3      1      
iter:   8  10:31:47  -4.90  -3.14  -538.426800    3      1      
iter:   9  10:36:04  -5.61  -3.78  -538.420744    2      1      
iter:  10  10:40:20  -5.85  -3.63  -538.420382    2      1      
iter:  11  10:44:37  -5.99  -4.05  -538.421197    2      1      
iter:  12  10:48:53  -6.22  -4.18  -538.422157    2      1      
iter:  13  10:53:10  -6.59  -4.19  -538.421351    2      1      
iter:  14  10:57:26  -6.79  -4.61  -538.421762    2      1      
iter:  15  11:01:43  -6.78  -4.55  -538.421193    2      1      
iter:  16  11:05:58  -7.04  -4.69  -538.421188    2      1      
iter:  17  11:10:11  -7.04  -4.46  -538.421451    2      1      
iter:  18  11:14:25  -7.15  -5.00  -538.421359    2      1      
iter:  19  11:18:37  -7.47  -5.11  -538.421442    2      1      

Converged after 19 iterations.

Dipole moment: (-54.560630, -38.849096, 0.886185) |e|*Ang

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

Kinetic:       +337.192510
Potential:     -505.970352
External:        +0.000000
XC:            -385.718275
Entropy (-ST):   -2.026121
Local:          +17.087735
--------------------------
Free energy:   -539.434502
Extrapolated:  -538.421442

Fermi level: -5.04838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.07716    0.12699
  0   346     -5.03112    0.10155
  0   347     -5.02047    0.09571
  0   348     -5.01295    0.09163

  1   345     -5.10619    0.28472
  1   346     -5.08920    0.26696
  1   347     -5.02312    0.19431
  1   348     -4.99125    0.16042



Forces in eV/Ang:
  0 O    -0.00024   -0.01213    1.98269
  1 Ru    0.00034   -0.01591   -2.35466
  2 Ru   -0.00004   -0.01099    1.49167
  3 O    -1.15492    0.00542   -0.57313
  4 O     1.15479    0.00539   -0.57306
  5 O    -0.00022   -0.02535   -0.18787
  6 O     0.00004   -0.02107    0.37717
  7 Ru    0.00055   -0.02112   -0.17616
  8 Ru    0.00050    0.01762    0.22048
  9 O    -0.79578   -0.00273    0.08401
 10 O     0.79563   -0.00254    0.08388
 11 O    -0.00075   -0.00923   -0.22108
 12 O    -0.00005    0.06642    0.02803
 13 Ru    0.00482   -0.30049    0.06862
 14 Ru    0.00055   -0.00344   -0.01483
 15 O     0.01087    0.01079    0.00082
 16 O    -0.00954    0.01035   -0.00026
 17 O    -0.00161    0.08102    0.13554
 18 O    -0.00142    0.03705    0.02874
 19 Ru    0.00554   -0.25693   -0.09730
 20 Ru   -0.01000   -0.21390   -0.99176
 21 O     0.39128   -0.39513    0.06557
 22 O    -0.39797   -0.37999    0.07958
 23 O     0.00172    0.01169    0.31065
 24 O    -0.00002   -0.00545    1.95714
 25 Ru    0.00031    0.02648   -2.38729
 26 Ru   -0.00005    0.00278    1.52626
 27 O    -1.21193   -0.00653   -0.59976
 28 O     1.21181   -0.00656   -0.59973
 29 O    -0.00005    0.00530   -0.23691
 30 O    -0.00004    0.00526    0.36519
 31 Ru    0.00040    0.04601   -0.19929
 32 Ru    0.00004   -0.05201    0.31458
 33 O    -0.84486    0.00185    0.01315
 34 O     0.84479    0.00193    0.01311
 35 O    -0.00070   -0.04001   -0.24384
 36 O    -0.00103   -0.11983   -0.00841
 37 Ru    0.00713    0.12617    0.19062
 38 Ru   -0.00034    0.01799    0.00979
 39 O     0.00183   -0.00565    0.00970
 40 O    -0.00066   -0.00482    0.00946
 41 O    -0.00180   -0.00981    0.01261
 42 O     0.00136    0.06087    0.00213
 43 Ru    0.00164    0.25584   -0.06326
 44 Ru    0.00669   -0.12823   -1.37292
 45 O     0.27087    0.69513    0.35416
 46 O    -0.26493    0.66688    0.36867
 47 O    -0.00004   -0.06597    0.03938
 48 O     0.00004    0.02328    1.97689
 49 Ru   -0.00023   -0.01135   -2.38034
 50 Ru   -0.00003    0.00768    1.50286
 51 O    -1.21189    0.00139   -0.59421
 52 O     1.21196    0.00140   -0.59420
 53 O    -0.00008    0.02146   -0.23345
 54 O    -0.00007    0.00998    0.37407
 55 Ru    0.00051   -0.01465   -0.20722
 56 Ru    0.00015   -0.00015    0.31068
 57 O    -0.86041   -0.01300    0.02121
 58 O     0.86030   -0.01314    0.02079
 59 O    -0.00073    0.01672   -0.21914
 60 O    -0.00095    0.07273   -0.06991
 61 Ru    0.00202    0.14623    0.05746
 62 Ru    0.00036   -0.01387    0.03429
 63 O     0.01499    0.00232    0.00918
 64 O    -0.01351    0.00202    0.00913
 65 O     0.00053    0.02254    0.02391
 66 O     0.00058   -0.06837   -0.00432
 67 Ru   -0.00045    0.04162   -0.06632
 68 Ru    0.00049    0.14313   -0.12359
 69 O    -0.21393   -0.24945    0.28572
 70 O     0.21893   -0.25315    0.28680
 71 O     0.00281    0.06483    0.06132
 72 O    -0.09509    0.40605   -1.85305
 73 N     0.09235   -0.42866    2.28580
 74 O    -0.51872   -0.15013   -1.69429
 75 N     0.47018    0.19264    1.69003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286207    1.199957   24.043970    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233946    1.460371   22.880242    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054432    3.540636   27.040793    ( 0.0000,  0.0000,  0.0000)
  75 N      2.718299    3.458967   25.926137    ( 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  11:59:45  -4.07   +inf  -538.573610    3      1      
iter:   2  12:04:01  -2.99  -2.66  -542.423369    4      1      
iter:   3  12:08:22  -2.98  -1.77  -539.183920    4      1      
iter:   4  12:12:39  -3.80  -2.17  -538.441703    3      1      
iter:   5  12:16:55  -4.24  -3.20  -538.434475    3      1      
iter:   6  12:21:12  -4.88  -3.56  -538.423865    3      1      
iter:   7  12:25:29  -5.28  -3.52  -538.425557    2      1      
iter:   8  12:29:45  -5.87  -3.48  -538.428814    2      1      
iter:   9  12:34:01  -6.08  -4.23  -538.428934    2      1      
iter:  10  12:38:19  -6.57  -4.28  -538.428288    2      1      
iter:  11  12:42:36  -6.61  -4.26  -538.428488    2      1      
iter:  12  12:46:52  -6.58  -4.36  -538.429511    2      1      
iter:  13  12:51:09  -6.88  -4.37  -538.430377    2      1      
iter:  14  12:55:27  -7.09  -3.97  -538.429267    2      1      
iter:  15  12:59:46  -6.79  -4.23  -538.428470    2      1      
iter:  16  13:04:04  -6.64  -4.69  -538.429002    2      1      
iter:  17  13:08:18  -6.99  -4.46  -538.428960    2      1      
iter:  18  13:12:31  -7.73  -4.58  -538.429041    2      1      

Converged after 18 iterations.

Dipole moment: (-54.560462, -38.853592, 0.895866) |e|*Ang

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

Kinetic:       +337.532406
Potential:     -506.239918
External:        +0.000000
XC:            -385.806177
Entropy (-ST):   -2.024943
Local:          +17.097120
--------------------------
Free energy:   -539.441512
Extrapolated:  -538.429041

Fermi level: -5.03885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.06782    0.12710
  0   346     -5.02200    0.10177
  0   347     -5.01053    0.09549
  0   348     -5.00362    0.09174

  1   345     -5.09714    0.28521
  1   346     -5.07971    0.26700
  1   347     -5.01416    0.19493
  1   348     -4.98148    0.16018



Forces in eV/Ang:
  0 O    -0.00024   -0.01206    1.98564
  1 Ru    0.00034   -0.01593   -2.35034
  2 Ru   -0.00004   -0.01091    1.49126
  3 O    -1.15507    0.00541   -0.57235
  4 O     1.15494    0.00538   -0.57228
  5 O    -0.00021   -0.02531   -0.18838
  6 O     0.00004   -0.02106    0.37831
  7 Ru    0.00055   -0.02117   -0.17512
  8 Ru    0.00049    0.01765    0.22206
  9 O    -0.79593   -0.00272    0.08469
 10 O     0.79578   -0.00254    0.08456
 11 O    -0.00074   -0.00922   -0.22158
 12 O    -0.00005    0.06652    0.02843
 13 Ru    0.00475   -0.30107    0.06993
 14 Ru    0.00055   -0.00338   -0.01304
 15 O     0.01089    0.01075    0.00138
 16 O    -0.00956    0.01034    0.00032
 17 O    -0.00179    0.08248    0.13544
 18 O    -0.00144    0.03700    0.02822
 19 Ru    0.00563   -0.25708   -0.09184
 20 Ru   -0.00822   -0.21722   -0.96956
 21 O     0.39137   -0.39650    0.06735
 22 O    -0.39802   -0.38088    0.08201
 23 O     0.00186    0.01183    0.31571
 24 O    -0.00002   -0.00540    1.96010
 25 Ru    0.00030    0.02660   -2.38306
 26 Ru   -0.00005    0.00284    1.52584
 27 O    -1.21205   -0.00650   -0.59897
 28 O     1.21194   -0.00653   -0.59894
 29 O    -0.00005    0.00533   -0.23753
 30 O    -0.00004    0.00527    0.36628
 31 Ru    0.00040    0.04611   -0.19831
 32 Ru    0.00004   -0.05193    0.31613
 33 O    -0.84502    0.00187    0.01384
 34 O     0.84494    0.00194    0.01379
 35 O    -0.00070   -0.03999   -0.24425
 36 O    -0.00100   -0.11985   -0.00794
 37 Ru    0.00705    0.12619    0.19199
 38 Ru   -0.00034    0.01804    0.01137
 39 O     0.00182   -0.00559    0.01030
 40 O    -0.00063   -0.00479    0.01008
 41 O    -0.00178   -0.00945    0.01294
 42 O     0.00134    0.06120    0.00138
 43 Ru    0.00173    0.25639   -0.05681
 44 Ru    0.00667   -0.12867   -1.37295
 45 O     0.27083    0.69554    0.35766
 46 O    -0.26499    0.66709    0.37258
 47 O     0.00000   -0.06573    0.04442
 48 O     0.00004    0.02318    1.97989
 49 Ru   -0.00023   -0.01145   -2.37617
 50 Ru   -0.00003    0.00755    1.50242
 51 O    -1.21203    0.00137   -0.59342
 52 O     1.21210    0.00138   -0.59341
 53 O    -0.00008    0.02142   -0.23410
 54 O    -0.00007    0.00996    0.37520
 55 Ru    0.00051   -0.01469   -0.20616
 56 Ru    0.00015   -0.00032    0.31228
 57 O    -0.86059   -0.01302    0.02190
 58 O     0.86048   -0.01316    0.02149
 59 O    -0.00074    0.01669   -0.21953
 60 O    -0.00094    0.07297   -0.06945
 61 Ru    0.00198    0.14603    0.05886
 62 Ru    0.00036   -0.01398    0.03582
 63 O     0.01499    0.00231    0.00990
 64 O    -0.01349    0.00201    0.00986
 65 O     0.00052    0.02252    0.02440
 66 O     0.00056   -0.06863   -0.00513
 67 Ru   -0.00039    0.04150   -0.05920
 68 Ru    0.00054    0.14234   -0.12580
 69 O    -0.21365   -0.24919    0.28742
 70 O     0.21865   -0.25288    0.28853
 71 O     0.00279    0.06442    0.06655
 72 O    -0.08765    0.37419   -1.71984
 73 N     0.08392   -0.39518    2.13801
 74 O    -0.48113   -0.13852   -1.54944
 75 N     0.42379    0.18571    1.54374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.286155    1.199808   24.043474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.234228    1.459749   22.880088    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054475    3.538106   27.043241    ( 0.0000,  0.0000,  0.0000)
  75 N      2.717876    3.459399   25.929580    ( 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  13:34:26  -3.82   +inf  -538.810874    3      1      
iter:   2  13:38:45  -2.04  -2.19  -567.272170    3      1      
iter:   3  13:43:05  -2.18  -1.41  -539.421165    4      1      
iter:   4  13:47:23  -3.36  -2.13  -539.016225    4      1      
iter:   5  13:51:41  -3.47  -2.33  -538.588288    3      1      
iter:   6  13:55:59  -4.00  -2.69  -538.490816    3      1      
iter:   7  14:00:18  -3.84  -2.89  -538.443126    3      1      
iter:   8  14:04:37  -4.29  -2.67  -538.436211    3      1      
iter:   9  14:08:55  -5.11  -3.78  -538.430399    2      1      
iter:  10  14:13:12  -5.44  -3.83  -538.435378    2      1      
iter:  11  14:17:31  -5.56  -3.78  -538.429575    2      1      
iter:  12  14:21:48  -6.00  -3.93  -538.432148    2      1      
iter:  13  14:26:05  -6.11  -4.07  -538.430823    2      1      
iter:  14  14:30:22  -6.33  -4.11  -538.432149    2      1      
iter:  15  14:34:40  -6.63  -4.18  -538.431546    2      1      
iter:  16  14:38:56  -6.86  -4.28  -538.431349    2      1      
iter:  17  14:43:11  -6.93  -4.57  -538.431245    2      1      
iter:  18  14:47:23  -7.08  -4.59  -538.430970    2      1      
iter:  19  14:51:36  -7.53  -4.74  -538.430661    2      1      

Converged after 19 iterations.

Dipole moment: (-54.560449, -38.855352, 0.902273) |e|*Ang

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

Kinetic:       +337.775053
Potential:     -506.437511
External:        +0.000000
XC:            -385.847187
Entropy (-ST):   -2.026704
Local:          +17.092336
--------------------------
Free energy:   -539.444013
Extrapolated:  -538.430661

Fermi level: -5.03375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.06232    0.12688
  0   346     -5.01627    0.10143
  0   347     -5.00608    0.09584
  0   348     -4.99824    0.09159

  1   345     -5.09147    0.28464
  1   346     -5.07453    0.26692
  1   347     -5.00826    0.19406
  1   348     -4.97658    0.16038



Forces in eV/Ang:
  0 O    -0.00023   -0.01210    1.98230
  1 Ru    0.00033   -0.01595   -2.35312
  2 Ru   -0.00004   -0.01092    1.49456
  3 O    -1.15678    0.00541   -0.57147
  4 O     1.15665    0.00537   -0.57140
  5 O    -0.00021   -0.02528   -0.18816
  6 O     0.00004   -0.02105    0.37769
  7 Ru    0.00055   -0.02117   -0.17703
  8 Ru    0.00047    0.01763    0.22036
  9 O    -0.79623   -0.00275    0.08404
 10 O     0.79608   -0.00256    0.08391
 11 O    -0.00074   -0.00920   -0.22159
 12 O    -0.00005    0.06661    0.02801
 13 Ru    0.00467   -0.30089    0.06761
 14 Ru    0.00055   -0.00331   -0.01546
 15 O     0.01082    0.01074    0.00028
 16 O    -0.00947    0.01036   -0.00075
 17 O    -0.00201    0.08365    0.13507
 18 O    -0.00143    0.03737    0.02985
 19 Ru    0.00554   -0.25740   -0.10455
 20 Ru   -0.00611   -0.22148   -0.97946
 21 O     0.39240   -0.39670    0.06543
 22 O    -0.39891   -0.38037    0.08077
 23 O     0.00176    0.01198    0.31237
 24 O    -0.00002   -0.00539    1.95673
 25 Ru    0.00030    0.02663   -2.38583
 26 Ru   -0.00005    0.00284    1.52915
 27 O    -1.21375   -0.00653   -0.59808
 28 O     1.21364   -0.00656   -0.59806
 29 O    -0.00005    0.00534   -0.23717
 30 O    -0.00004    0.00528    0.36565
 31 Ru    0.00041    0.04613   -0.20020
 32 Ru    0.00004   -0.05195    0.31437
 33 O    -0.84530    0.00190    0.01323
 34 O     0.84522    0.00197    0.01318
 35 O    -0.00070   -0.04001   -0.24425
 36 O    -0.00099   -0.11983   -0.00837
 37 Ru    0.00695    0.12525    0.18990
 38 Ru   -0.00033    0.01794    0.00927
 39 O     0.00179   -0.00556    0.00922
 40 O    -0.00060   -0.00479    0.00902
 41 O    -0.00179   -0.00956    0.01042
 42 O     0.00136    0.06084    0.00317
 43 Ru    0.00166    0.25725   -0.06870
 44 Ru    0.00674   -0.12826   -1.37373
 45 O     0.27048    0.69465    0.35767
 46 O    -0.26473    0.66591    0.37304
 47 O    -0.00007   -0.06658    0.04001
 48 O     0.00004    0.02318    1.97649
 49 Ru   -0.00022   -0.01145   -2.37892
 50 Ru   -0.00003    0.00756    1.50572
 51 O    -1.21372    0.00140   -0.59253
 52 O     1.21379    0.00141   -0.59251
 53 O    -0.00008    0.02135   -0.23372
 54 O    -0.00007    0.00994    0.37455
 55 Ru    0.00051   -0.01472   -0.20814
 56 Ru    0.00016   -0.00022    0.31053
 57 O    -0.86086   -0.01303    0.02129
 58 O     0.86075   -0.01317    0.02088
 59 O    -0.00074    0.01668   -0.21954
 60 O    -0.00092    0.07301   -0.07000
 61 Ru    0.00195    0.14623    0.05641
 62 Ru    0.00036   -0.01392    0.03370
 63 O     0.01504    0.00227    0.00886
 64 O    -0.01351    0.00197    0.00882
 65 O     0.00050    0.02260    0.02166
 66 O     0.00057   -0.06876   -0.00332
 67 Ru   -0.00037    0.04155   -0.07210
 68 Ru    0.00063    0.14287   -0.12482
 69 O    -0.21359   -0.24958    0.28610
 70 O     0.21859   -0.25325    0.28723
 71 O     0.00278    0.06475    0.06209
 72 O    -0.08470    0.36454   -1.68791
 73 N     0.07988   -0.38487    2.11235
 74 O    -0.45464   -0.13036   -1.44177
 75 N     0.39698    0.18325    1.46814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.285993    1.199859   24.041028    ( 0.0000,  0.0000,  0.0000)
  73 N      3.234776    1.458374   22.882788    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054284    3.536823   27.043294    ( 0.0000,  0.0000,  0.0000)
  75 N      2.718745    3.461427   25.935281    ( 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  15:12:34  -3.48   +inf  -539.273453    4      1      
iter:   2  15:16:50  -2.12  -2.23  -562.007481    35     1      
iter:   3  15:21:08  -2.21  -1.44  -540.684576    34     1      
iter:   4  15:25:25  -3.07  -1.94  -538.577953    3      1      
iter:   5  15:29:43  -3.30  -2.64  -538.642626    3      1      
iter:   6  15:34:00  -3.65  -2.50  -538.471473    3      1      
iter:   7  15:38:18  -4.49  -2.59  -538.449663    3      1      
iter:   8  15:42:35  -4.46  -2.82  -538.453345    2      1      
iter:   9  15:46:52  -4.62  -2.76  -538.444699    2      1      
iter:  10  15:51:09  -4.86  -3.31  -538.446638    2      1      
iter:  11  15:55:26  -5.10  -3.47  -538.446494    2      1      
iter:  12  15:59:43  -5.39  -3.53  -538.445836    2      1      
iter:  13  16:04:00  -5.64  -3.54  -538.451647    2      1      
iter:  14  16:08:18  -6.09  -3.75  -538.449629    2      1      
iter:  15  16:12:36  -5.53  -3.89  -538.449036    2      1      
iter:  16  16:16:53  -5.61  -4.18  -538.448100    2      1      
iter:  17  16:21:12  -5.87  -4.39  -538.449198    2      1      
iter:  18  16:25:29  -6.17  -4.19  -538.446761    2      1      
iter:  19  16:29:46  -6.50  -3.99  -538.447713    2      1      
iter:  20  16:34:02  -6.72  -4.42  -538.448961    2      1      
iter:  21  16:38:21  -7.15  -4.32  -538.448275    2      1      
iter:  22  16:42:38  -7.39  -4.77  -538.448542    2      1      
iter:  23  16:46:54  -7.63  -4.57  -538.448043    2      1      

Converged after 23 iterations.

Dipole moment: (-54.559894, -38.867395, 0.935090) |e|*Ang

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

Kinetic:       +338.708966
Potential:     -507.153918
External:        +0.000000
XC:            -386.091974
Entropy (-ST):   -2.026197
Local:          +17.101982
--------------------------
Free energy:   -539.461142
Extrapolated:  -538.448043

Fermi level: -5.00501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.03366    0.12692
  0   346     -4.98769    0.10151
  0   347     -4.97767    0.09602
  0   348     -4.96965    0.09167

  1   345     -5.06277    0.28468
  1   346     -5.04589    0.26702
  1   347     -4.97964    0.19418
  1   348     -4.94781    0.16034



Forces in eV/Ang:
  0 O    -0.00023   -0.01213    1.98168
  1 Ru    0.00031   -0.01584   -2.35515
  2 Ru   -0.00004   -0.01095    1.49361
  3 O    -1.15551    0.00542   -0.57364
  4 O     1.15539    0.00539   -0.57357
  5 O    -0.00020   -0.02532   -0.18909
  6 O     0.00004   -0.02104    0.37741
  7 Ru    0.00055   -0.02109   -0.17691
  8 Ru    0.00045    0.01758    0.21979
  9 O    -0.79640   -0.00274    0.08369
 10 O     0.79625   -0.00255    0.08356
 11 O    -0.00074   -0.00922   -0.22148
 12 O    -0.00004    0.06684    0.02863
 13 Ru    0.00454   -0.30284    0.06878
 14 Ru    0.00056   -0.00328   -0.01501
 15 O     0.01035    0.01066    0.00033
 16 O    -0.00899    0.01032   -0.00068
 17 O    -0.00236    0.08635    0.14097
 18 O    -0.00146    0.03746    0.03050
 19 Ru    0.00555   -0.25821   -0.11077
 20 Ru   -0.00154   -0.23226   -0.90894
 21 O     0.39271   -0.39766    0.06909
 22 O    -0.39905   -0.38056    0.08515
 23 O     0.00143    0.01175    0.32578
 24 O    -0.00002   -0.00544    1.95609
 25 Ru    0.00028    0.02650   -2.38780
 26 Ru   -0.00005    0.00278    1.52824
 27 O    -1.21251   -0.00656   -0.60025
 28 O     1.21240   -0.00659   -0.60023
 29 O    -0.00005    0.00529   -0.23819
 30 O    -0.00004    0.00525    0.36545
 31 Ru    0.00041    0.04601   -0.20004
 32 Ru    0.00004   -0.05198    0.31379
 33 O    -0.84547    0.00186    0.01287
 34 O     0.84539    0.00193    0.01281
 35 O    -0.00070   -0.03999   -0.24406
 36 O    -0.00096   -0.12018   -0.00738
 37 Ru    0.00679    0.12556    0.19163
 38 Ru   -0.00033    0.01786    0.00974
 39 O     0.00126   -0.00552    0.00931
 40 O    -0.00005   -0.00480    0.00913
 41 O    -0.00179   -0.00965    0.00804
 42 O     0.00133    0.06087    0.00382
 43 Ru    0.00165    0.25878   -0.07439
 44 Ru    0.00677   -0.12925   -1.37495
 45 O     0.27095    0.69418    0.36227
 46 O    -0.26527    0.66513    0.37803
 47 O    -0.00014   -0.06707    0.05054
 48 O     0.00004    0.02325    1.97589
 49 Ru   -0.00021   -0.01142   -2.38079
 50 Ru   -0.00003    0.00765    1.50484
 51 O    -1.21250    0.00141   -0.59471
 52 O     1.21256    0.00142   -0.59470
 53 O    -0.00008    0.02143   -0.23480
 54 O    -0.00007    0.00997    0.37433
 55 Ru    0.00051   -0.01468   -0.20794
 56 Ru    0.00016   -0.00018    0.30990
 57 O    -0.86105   -0.01301    0.02098
 58 O     0.86094   -0.01315    0.02059
 59 O    -0.00074    0.01668   -0.21931
 60 O    -0.00090    0.07360   -0.06926
 61 Ru    0.00190    0.14652    0.05734
 62 Ru    0.00037   -0.01383    0.03407
 63 O     0.01463    0.00226    0.00865
 64 O    -0.01306    0.00196    0.00860
 65 O     0.00047    0.02285    0.02003
 66 O     0.00056   -0.06894   -0.00257
 67 Ru   -0.00028    0.04176   -0.07624
 68 Ru    0.00072    0.14303   -0.12603
 69 O    -0.21363   -0.24942    0.28646
 70 O     0.21863   -0.25305    0.28760
 71 O     0.00267    0.06519    0.07282
 72 O    -0.06657    0.27701   -1.30437
 73 N     0.05883   -0.28890    1.65000
 74 O    -0.30891   -0.09243   -0.94775
 75 N     0.25043    0.13386    0.96233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.285844    1.199975   24.038635    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235261    1.457080   22.885286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054132    3.535116   27.044000    ( 0.0000,  0.0000,  0.0000)
  75 N      2.719225    3.462923   25.940430    ( 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  17:40:35  -3.59   +inf  -539.107221    3      1      
iter:   2  17:44:51  -2.19  -2.27  -560.536357    35     1      
iter:   3  17:49:07  -2.26  -1.45  -540.285450    35     1      
iter:   4  17:53:24  -3.17  -1.99  -538.505958    4      1      
iter:   5  17:57:40  -3.38  -2.79  -538.518657    3      1      
iter:   6  18:01:57  -4.04  -2.86  -538.454703    3      1      
iter:   7  18:06:14  -4.84  -2.82  -538.454870    2      1      
iter:   8  18:10:31  -4.96  -2.90  -538.455413    2      1      
iter:   9  18:14:48  -4.68  -3.12  -538.471145    2      1      
iter:  10  18:19:05  -5.02  -3.20  -538.457146    2      1      
iter:  11  18:23:22  -5.52  -3.53  -538.455686    2      1      
iter:  12  18:27:38  -5.71  -3.56  -538.460129    2      1      
iter:  13  18:31:56  -6.01  -3.90  -538.460166    2      1      
iter:  14  18:36:13  -5.57  -3.96  -538.460052    2      1      
iter:  15  18:40:29  -5.70  -4.07  -538.459255    2      1      
iter:  16  18:44:47  -6.22  -4.34  -538.460494    2      1      
iter:  17  18:49:03  -6.50  -4.00  -538.458745    2      1      
iter:  18  18:53:21  -6.42  -4.18  -538.458855    2      1      
iter:  19  18:57:39  -6.67  -4.53  -538.459136    2      1      
iter:  20  19:01:56  -6.92  -4.62  -538.458717    2      1      
iter:  21  19:06:10  -7.33  -4.73  -538.458918    2      1      
iter:  22  19:10:23  -7.84  -4.84  -538.458930    2      1      

Converged after 22 iterations.

Dipole moment: (-54.559318, -38.878720, 0.961028) |e|*Ang

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

Kinetic:       +339.695106
Potential:     -507.935892
External:        +0.000000
XC:            -386.310168
Entropy (-ST):   -2.025718
Local:          +17.104883
--------------------------
Free energy:   -539.471789
Extrapolated:  -538.458930

Fermi level: -4.98151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.01008    0.12688
  0   346     -4.96429    0.10157
  0   347     -4.95412    0.09599
  0   348     -4.94621    0.09171

  1   345     -5.03956    0.28497
  1   346     -5.02234    0.26697
  1   347     -4.95631    0.19438
  1   348     -4.92413    0.16017



Forces in eV/Ang:
  0 O    -0.00022   -0.01218    1.98222
  1 Ru    0.00030   -0.01596   -2.35100
  2 Ru   -0.00004   -0.01103    1.49361
  3 O    -1.15528    0.00535   -0.57322
  4 O     1.15516    0.00532   -0.57316
  5 O    -0.00019   -0.02537   -0.18897
  6 O     0.00004   -0.02106    0.37801
  7 Ru    0.00055   -0.02116   -0.17617
  8 Ru    0.00043    0.01747    0.22080
  9 O    -0.79628   -0.00278    0.08423
 10 O     0.79613   -0.00260    0.08410
 11 O    -0.00073   -0.00926   -0.22137
 12 O    -0.00004    0.06700    0.02838
 13 Ru    0.00441   -0.30434    0.06993
 14 Ru    0.00056   -0.00334   -0.01429
 15 O     0.01026    0.01060    0.00052
 16 O    -0.00888    0.01030   -0.00046
 17 O    -0.00267    0.08881    0.14653
 18 O    -0.00147    0.03727    0.03066
 19 Ru    0.00563   -0.25989   -0.11548
 20 Ru    0.00241   -0.24176   -0.85954
 21 O     0.39346   -0.39913    0.07101
 22 O    -0.39972   -0.38124    0.08792
 23 O     0.00129    0.01150    0.33286
 24 O    -0.00002   -0.00530    1.95665
 25 Ru    0.00027    0.02659   -2.38359
 26 Ru   -0.00005    0.00292    1.52820
 27 O    -1.21227   -0.00650   -0.59985
 28 O     1.21217   -0.00653   -0.59983
 29 O    -0.00005    0.00539   -0.23826
 30 O    -0.00005    0.00527    0.36604
 31 Ru    0.00041    0.04601   -0.19932
 32 Ru    0.00005   -0.05192    0.31460
 33 O    -0.84534    0.00190    0.01341
 34 O     0.84526    0.00197    0.01335
 35 O    -0.00070   -0.03994   -0.24394
 36 O    -0.00093   -0.12050   -0.00738
 37 Ru    0.00664    0.12571    0.19297
 38 Ru   -0.00033    0.01797    0.01031
 39 O     0.00122   -0.00551    0.00951
 40 O     0.00001   -0.00483    0.00936
 41 O    -0.00178   -0.00929    0.00827
 42 O     0.00133    0.06146    0.00437
 43 Ru    0.00170    0.26123   -0.07858
 44 Ru    0.00682   -0.12975   -1.37648
 45 O     0.27188    0.69409    0.36580
 46 O    -0.26637    0.66474    0.38203
 47 O    -0.00019   -0.06691    0.05462
 48 O     0.00004    0.02317    1.97645
 49 Ru   -0.00020   -0.01139   -2.37673
 50 Ru   -0.00003    0.00759    1.50482
 51 O    -1.21226    0.00143   -0.59431
 52 O     1.21232    0.00144   -0.59429
 53 O    -0.00008    0.02140   -0.23489
 54 O    -0.00007    0.00997    0.37489
 55 Ru    0.00050   -0.01461   -0.20722
 56 Ru    0.00016   -0.00015    0.31074
 57 O    -0.86092   -0.01300    0.02149
 58 O     0.86082   -0.01314    0.02111
 59 O    -0.00074    0.01668   -0.21921
 60 O    -0.00087    0.07425   -0.06935
 61 Ru    0.00184    0.14657    0.05844
 62 Ru    0.00037   -0.01388    0.03470
 63 O     0.01461    0.00229    0.00904
 64 O    -0.01300    0.00200    0.00899
 65 O     0.00045    0.02305    0.02006
 66 O     0.00056   -0.06937   -0.00199
 67 Ru   -0.00020    0.04178   -0.07881
 68 Ru    0.00079    0.14247   -0.12851
 69 O    -0.21305   -0.24914    0.28789
 70 O     0.21806   -0.25275    0.28909
 71 O     0.00263    0.06504    0.07753
 72 O    -0.05108    0.19511   -0.94684
 73 N     0.03740   -0.19610    1.22691
 74 O    -0.19252   -0.06255   -0.55438
 75 N     0.14577    0.09391    0.56613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.285688    1.200115   24.036088    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235773    1.455726   22.887976    ( 0.0000,  0.0000,  0.0000)
  74 O      3.053970    3.533484   27.044572    ( 0.0000,  0.0000,  0.0000)
  75 N      2.719755    3.464506   25.945687    ( 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  20:04:14  -3.63   +inf  -538.850482    4      1      
iter:   2  20:08:31  -2.64  -2.46  -545.327918    36     1      
iter:   3  20:12:49  -2.58  -1.67  -541.002231    3      1      
iter:   4  20:17:06  -3.22  -1.90  -538.556071    3      1      
iter:   5  20:21:22  -3.57  -2.71  -538.513271    3      1      
iter:   6  20:25:38  -4.08  -2.89  -538.454669    3      1      
iter:   7  20:29:56  -4.84  -3.04  -538.456377    2      1      
iter:   8  20:34:13  -5.10  -3.09  -538.461626    2      1      
iter:   9  20:38:30  -5.20  -3.24  -538.468537    2      1      
iter:  10  20:42:47  -5.49  -3.57  -538.463675    2      1      
iter:  11  20:47:03  -5.69  -3.51  -538.462907    2      1      
iter:  12  20:51:21  -5.89  -3.65  -538.466944    2      1      
iter:  13  20:55:39  -6.01  -4.04  -538.466558    2      1      
iter:  14  20:59:57  -5.91  -4.03  -538.467507    2      1      
iter:  15  21:04:15  -5.42  -4.05  -538.467548    2      1      
iter:  16  21:08:32  -5.87  -3.98  -538.462656    2      1      
iter:  17  21:12:49  -6.00  -3.53  -538.466450    2      1      
iter:  18  21:17:06  -6.51  -4.22  -538.465841    2      1      
iter:  19  21:21:22  -6.98  -4.70  -538.466250    2      1      
iter:  20  21:25:39  -7.13  -4.50  -538.465531    2      1      
iter:  21  21:29:54  -7.38  -4.81  -538.465490    2      1      
iter:  22  21:34:07  -7.90  -4.64  -538.465830    2      1      

Converged after 22 iterations.

Dipole moment: (-54.558545, -38.890895, 0.989013) |e|*Ang

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

Kinetic:       +340.746616
Potential:     -508.764609
External:        +0.000000
XC:            -386.543817
Entropy (-ST):   -2.025472
Local:          +17.108716
--------------------------
Free energy:   -539.478566
Extrapolated:  -538.465830

Fermi level: -4.95651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.98500    0.12683
  0   346     -4.93942    0.10164
  0   347     -4.92917    0.09602
  0   348     -4.92131    0.09176

  1   345     -5.01473    0.28515
  1   346     -4.99730    0.26693
  1   347     -4.93148    0.19456
  1   348     -4.89898    0.16000



Forces in eV/Ang:
  0 O    -0.00021   -0.01210    1.98111
  1 Ru    0.00028   -0.01576   -2.34839
  2 Ru   -0.00004   -0.01089    1.49314
  3 O    -1.15496    0.00542   -0.57307
  4 O     1.15485    0.00539   -0.57301
  5 O    -0.00018   -0.02527   -0.18858
  6 O     0.00003   -0.02103    0.37873
  7 Ru    0.00055   -0.02100   -0.17546
  8 Ru    0.00040    0.01755    0.22168
  9 O    -0.79623   -0.00276    0.08481
 10 O     0.79607   -0.00258    0.08468
 11 O    -0.00073   -0.00919   -0.22073
 12 O    -0.00004    0.06722    0.02855
 13 Ru    0.00429   -0.30560    0.07134
 14 Ru    0.00056   -0.00304   -0.01328
 15 O     0.01055    0.01061    0.00084
 16 O    -0.00916    0.01035   -0.00011
 17 O    -0.00300    0.09155    0.15249
 18 O    -0.00148    0.03763    0.03049
 19 Ru    0.00571   -0.26117   -0.12333
 20 Ru    0.00661   -0.25136   -0.80546
 21 O     0.39418   -0.40056    0.07331
 22 O    -0.40035   -0.38187    0.09108
 23 O     0.00111    0.01187    0.34052
 24 O    -0.00002   -0.00542    1.95555
 25 Ru    0.00025    0.02657   -2.38115
 26 Ru   -0.00005    0.00274    1.52771
 27 O    -1.21193   -0.00650   -0.59968
 28 O     1.21184   -0.00653   -0.59966
 29 O    -0.00005    0.00528   -0.23803
 30 O    -0.00005    0.00521    0.36681
 31 Ru    0.00041    0.04600   -0.19861
 32 Ru    0.00005   -0.05209    0.31538
 33 O    -0.84528    0.00194    0.01401
 34 O     0.84520    0.00200    0.01394
 35 O    -0.00071   -0.03993   -0.24327
 36 O    -0.00090   -0.12080   -0.00701
 37 Ru    0.00649    0.12590    0.19460
 38 Ru   -0.00032    0.01781    0.01116
 39 O     0.00158   -0.00542    0.00994
 40 O    -0.00033   -0.00478    0.00982
 41 O    -0.00178   -0.00927    0.00767
 42 O     0.00132    0.06170    0.00449
 43 Ru    0.00175    0.26390   -0.08443
 44 Ru    0.00686   -0.13072   -1.37908
 45 O     0.27273    0.69434    0.36995
 46 O    -0.26737    0.66467    0.38669
 47 O    -0.00026   -0.06727    0.05906
 48 O     0.00004    0.02320    1.97540
 49 Ru   -0.00019   -0.01157   -2.37404
 50 Ru   -0.00003    0.00763    1.50426
 51 O    -1.21194    0.00136   -0.59418
 52 O     1.21200    0.00136   -0.59416
 53 O    -0.00008    0.02143   -0.23464
 54 O    -0.00007    0.01001    0.37571
 55 Ru    0.00050   -0.01476   -0.20645
 56 Ru    0.00017   -0.00012    0.31152
 57 O    -0.86085   -0.01306    0.02208
 58 O     0.86075   -0.01320    0.02171
 59 O    -0.00075    0.01659   -0.21858
 60 O    -0.00084    0.07484   -0.06914
 61 Ru    0.00179    0.14625    0.05961
 62 Ru    0.00038   -0.01401    0.03537
 63 O     0.01482    0.00222    0.00957
 64 O    -0.01318    0.00192    0.00952
 65 O     0.00043    0.02342    0.01942
 66 O     0.00055   -0.07007   -0.00193
 67 Ru   -0.00012    0.04126   -0.08369
 68 Ru    0.00086    0.14181   -0.13094
 69 O    -0.21214   -0.24915    0.28979
 70 O     0.21715   -0.25273    0.29105
 71 O     0.00257    0.06474    0.08227
 72 O    -0.03492    0.10439   -0.54046
 73 N     0.00882   -0.08865    0.74956
 74 O    -0.06111   -0.03062   -0.11716
 75 N     0.02315    0.05251    0.13805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.285531    1.200256   24.033612    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236222    1.454401   22.890648    ( 0.0000,  0.0000,  0.0000)
  74 O      3.053851    3.531894   27.045190    ( 0.0000,  0.0000,  0.0000)
  75 N      2.720208    3.466127   25.950894    ( 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  22:06:20  -3.64   +inf  -538.768571    3      1      
iter:   2  22:10:36  -2.89  -2.58  -540.537034    35     1      
iter:   3  22:14:53  -3.13  -1.97  -539.251198    4      1      
iter:   4  22:19:09  -3.60  -2.16  -538.503729    3      1      
iter:   5  22:23:25  -4.27  -3.05  -538.471636    3      1      
iter:   6  22:27:42  -4.57  -3.15  -538.453990    3      1      
iter:   7  22:31:59  -5.20  -3.09  -538.473750    3      1      
iter:   8  22:36:15  -5.59  -3.55  -538.465334    2      1      
iter:   9  22:40:31  -5.74  -3.80  -538.466887    2      1      
iter:  10  22:44:48  -5.79  -3.98  -538.469306    2      1      
iter:  11  22:49:03  -5.94  -3.93  -538.466307    2      1      
iter:  12  22:53:19  -5.97  -3.66  -538.467052    2      1      
iter:  13  22:57:35  -5.72  -3.94  -538.471898    2      1      
iter:  14  23:01:52  -5.87  -3.73  -538.470871    2      1      
iter:  15  23:06:09  -6.01  -3.79  -538.468866    2      1      
iter:  16  23:10:26  -6.61  -4.22  -538.468833    2      1      
iter:  17  23:14:42  -6.83  -4.23  -538.467710    2      1      
iter:  18  23:18:58  -7.36  -4.88  -538.467803    2      1      
iter:  19  23:23:15  -7.70  -4.98  -538.467851    2      1      

Converged after 19 iterations.

Dipole moment: (-54.557779, -38.903083, 1.016912) |e|*Ang

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

Kinetic:       +341.812598
Potential:     -509.603999
External:        +0.000000
XC:            -386.775555
Entropy (-ST):   -2.025452
Local:          +17.111831
--------------------------
Free energy:   -539.480577
Extrapolated:  -538.467851

Fermi level: -4.93218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.96071    0.12686
  0   346     -4.91512    0.10166
  0   347     -4.90520    0.09622
  0   348     -4.89704    0.09179

  1   345     -4.99022    0.28497
  1   346     -4.97301    0.26697
  1   347     -4.90708    0.19448
  1   348     -4.87460    0.15996



Forces in eV/Ang:
  0 O    -0.00021   -0.01213    1.97876
  1 Ru    0.00027   -0.01558   -2.35036
  2 Ru   -0.00004   -0.01090    1.49178
  3 O    -1.15442    0.00547   -0.57388
  4 O     1.15432    0.00544   -0.57382
  5 O    -0.00017   -0.02529   -0.18869
  6 O     0.00003   -0.02105    0.37768
  7 Ru    0.00055   -0.02085   -0.17678
  8 Ru    0.00038    0.01745    0.22039
  9 O    -0.79606   -0.00275    0.08396
 10 O     0.79590   -0.00257    0.08382
 11 O    -0.00073   -0.00923   -0.22131
 12 O    -0.00004    0.06740    0.02791
 13 Ru    0.00418   -0.30783    0.07129
 14 Ru    0.00056   -0.00324   -0.01360
 15 O     0.01058    0.01058    0.00069
 16 O    -0.00917    0.01036   -0.00024
 17 O    -0.00328    0.09419    0.15841
 18 O    -0.00149    0.03752    0.03098
 19 Ru    0.00579   -0.26262   -0.13140
 20 Ru    0.01045   -0.26156   -0.75391
 21 O     0.39520   -0.40142    0.07564
 22 O    -0.40128   -0.38206    0.09409
 23 O     0.00089    0.01165    0.34772
 24 O    -0.00002   -0.00553    1.95325
 25 Ru    0.00024    0.02641   -2.38314
 26 Ru   -0.00005    0.00258    1.52626
 27 O    -1.21139   -0.00654   -0.60050
 28 O     1.21130   -0.00657   -0.60048
 29 O    -0.00005    0.00520   -0.23824
 30 O    -0.00005    0.00516    0.36584
 31 Ru    0.00041    0.04582   -0.19997
 32 Ru    0.00005   -0.05218    0.31388
 33 O    -0.84510    0.00190    0.01317
 34 O     0.84501    0.00197    0.01309
 35 O    -0.00071   -0.03991   -0.24378
 36 O    -0.00087   -0.12119   -0.00749
 37 Ru    0.00636    0.12622    0.19478
 38 Ru   -0.00032    0.01811    0.01080
 39 O     0.00162   -0.00548    0.00977
 40 O    -0.00035   -0.00488    0.00968
 41 O    -0.00179   -0.00927    0.00644
 42 O     0.00131    0.06216    0.00511
 43 Ru    0.00180    0.26605   -0.09184
 44 Ru    0.00690   -0.13119   -1.37892
 45 O     0.27385    0.69374    0.37389
 46 O    -0.26865    0.66384    0.39098
 47 O    -0.00032   -0.06734    0.06289
 48 O     0.00004    0.02333    1.97311
 49 Ru   -0.00018   -0.01158   -2.37585
 50 Ru   -0.00003    0.00780    1.50284
 51 O    -1.21141    0.00134   -0.59501
 52 O     1.21146    0.00135   -0.59499
 53 O    -0.00008    0.02154   -0.23487
 54 O    -0.00007    0.01007    0.37476
 55 Ru    0.00050   -0.01474   -0.20774
 56 Ru    0.00017    0.00003    0.31006
 57 O    -0.86065   -0.01304    0.02128
 58 O     0.86055   -0.01318    0.02092
 59 O    -0.00075    0.01660   -0.21906
 60 O    -0.00081    0.07552   -0.06992
 61 Ru    0.00174    0.14685    0.05938
 62 Ru    0.00039   -0.01409    0.03510
 63 O     0.01499    0.00224    0.00933
 64 O    -0.01331    0.00195    0.00927
 65 O     0.00041    0.02383    0.01860
 66 O     0.00054   -0.07051   -0.00122
 67 Ru   -0.00005    0.04147   -0.08957
 68 Ru    0.00092    0.14161   -0.13067
 69 O    -0.21117   -0.24897    0.29131
 70 O     0.21617   -0.25253    0.29261
 71 O     0.00252    0.06477    0.08653
 72 O    -0.01809    0.01354   -0.12534
 73 N    -0.01926    0.02203    0.26719
 74 O     0.07180   -0.00074    0.32100
 75 N    -0.10508    0.01056   -0.28261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.285376    1.200389   24.031081    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236724    1.453047   22.893314    ( 0.0000,  0.0000,  0.0000)
  74 O      3.053717    3.530286   27.045834    ( 0.0000,  0.0000,  0.0000)
  75 N      2.720726    3.467682   25.956128    ( 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  00:29:56  -3.65   +inf  -538.815319    3      1      
iter:   2  00:34:13  -2.68  -2.49  -545.149845    36     1      
iter:   3  00:38:31  -2.60  -1.68  -540.861589    3      1      
iter:   4  00:42:49  -3.36  -1.92  -538.550256    3      1      
iter:   5  00:47:06  -3.66  -2.72  -538.502056    3      1      
iter:   6  00:51:22  -4.16  -2.97  -538.454406    3      1      
iter:   7  00:55:40  -4.85  -3.06  -538.456095    2      1      
iter:   8  00:59:57  -5.21  -3.07  -538.461682    2      1      
iter:   9  01:04:14  -5.19  -3.29  -538.468408    2      1      
iter:  10  01:08:31  -5.48  -3.53  -538.462799    2      1      
iter:  11  01:12:47  -5.72  -3.51  -538.461255    2      1      
iter:  12  01:17:04  -5.83  -3.58  -538.465796    2      1      
iter:  13  01:21:21  -5.97  -4.06  -538.466318    2      1      
iter:  14  01:25:38  -5.65  -4.00  -538.465625    2      1      
iter:  15  01:29:58  -5.58  -4.27  -538.466938    2      1      
iter:  16  01:34:14  -6.01  -3.97  -538.465339    2      1      
iter:  17  01:38:31  -6.38  -4.34  -538.464817    2      1      
iter:  18  01:42:47  -6.31  -3.87  -538.465394    2      1      
iter:  19  01:47:02  -6.76  -4.53  -538.465401    2      1      
iter:  20  01:51:18  -7.10  -4.55  -538.465003    2      1      
iter:  21  01:55:33  -7.27  -4.90  -538.464867    2      1      
iter:  22  01:59:46  -7.98  -4.85  -538.465301    2      1      

Converged after 22 iterations.

Dipole moment: (-54.557072, -38.915888, 1.044578) |e|*Ang

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

Kinetic:       +342.859713
Potential:     -510.413621
External:        +0.000000
XC:            -387.009218
Entropy (-ST):   -2.024888
Local:          +17.110268
--------------------------
Free energy:   -539.477745
Extrapolated:  -538.465301

Fermi level: -4.90718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.93571    0.12685
  0   346     -4.89033    0.10177
  0   347     -4.88025    0.09624
  0   348     -4.87218    0.09187

  1   345     -4.96549    0.28523
  1   346     -4.94803    0.26699
  1   347     -4.88235    0.19478
  1   348     -4.84946    0.15981



Forces in eV/Ang:
  0 O    -0.00020   -0.01217    1.97907
  1 Ru    0.00025   -0.01570   -2.34727
  2 Ru   -0.00004   -0.01095    1.49288
  3 O    -1.15469    0.00541   -0.57351
  4 O     1.15459    0.00538   -0.57345
  5 O    -0.00016   -0.02532   -0.18913
  6 O     0.00003   -0.02105    0.37854
  7 Ru    0.00055   -0.02095   -0.17607
  8 Ru    0.00036    0.01738    0.22117
  9 O    -0.79608   -0.00280    0.08454
 10 O     0.79592   -0.00262    0.08440
 11 O    -0.00072   -0.00922   -0.22090
 12 O    -0.00004    0.06760    0.02838
 13 Ru    0.00405   -0.30958    0.07307
 14 Ru    0.00057   -0.00320   -0.01240
 15 O     0.01047    0.01048    0.00095
 16 O    -0.00905    0.01030    0.00006
 17 O    -0.00359    0.09686    0.16338
 18 O    -0.00151    0.03752    0.03170
 19 Ru    0.00585   -0.26431   -0.13612
 20 Ru    0.01469   -0.27187   -0.70235
 21 O     0.39591   -0.40322    0.07821
 22 O    -0.40189   -0.38309    0.09744
 23 O     0.00064    0.01159    0.35749
 24 O    -0.00002   -0.00541    1.95356
 25 Ru    0.00023    0.02650   -2.37996
 26 Ru   -0.00005    0.00272    1.52737
 27 O    -1.21165   -0.00652   -0.60013
 28 O     1.21157   -0.00655   -0.60012
 29 O    -0.00005    0.00530   -0.23881
 30 O    -0.00005    0.00518    0.36670
 31 Ru    0.00042    0.04589   -0.19926
 32 Ru    0.00005   -0.05210    0.31457
 33 O    -0.84511    0.00195    0.01374
 34 O     0.84502    0.00201    0.01366
 35 O    -0.00071   -0.03985   -0.24332
 36 O    -0.00084   -0.12149   -0.00681
 37 Ru    0.00621    0.12657    0.19687
 38 Ru   -0.00031    0.01815    0.01182
 39 O     0.00155   -0.00539    0.01007
 40 O    -0.00026   -0.00484    0.01001
 41 O    -0.00178   -0.00904    0.00554
 42 O     0.00130    0.06250    0.00604
 43 Ru    0.00182    0.26873   -0.09587
 44 Ru    0.00696   -0.13180   -1.38172
 45 O     0.27463    0.69422    0.37811
 46 O    -0.26955    0.66401    0.39562
 47 O    -0.00041   -0.06752    0.06888
 48 O     0.00004    0.02325    1.97342
 49 Ru   -0.00017   -0.01155   -2.37279
 50 Ru   -0.00003    0.00771    1.50396
 51 O    -1.21167    0.00138   -0.59464
 52 O     1.21171    0.00138   -0.59462
 53 O    -0.00008    0.02149   -0.23550
 54 O    -0.00007    0.01006    0.37557
 55 Ru    0.00049   -0.01470   -0.20702
 56 Ru    0.00017   -0.00003    0.31072
 57 O    -0.86067   -0.01304    0.02186
 58 O     0.86058   -0.01318    0.02151
 59 O    -0.00075    0.01654   -0.21862
 60 O    -0.00079    0.07613   -0.06937
 61 Ru    0.00169    0.14685    0.06106
 62 Ru    0.00039   -0.01416    0.03606
 63 O     0.01494    0.00224    0.00966
 64 O    -0.01322    0.00194    0.00961
 65 O     0.00039    0.02405    0.01788
 66 O     0.00053   -0.07092   -0.00028
 67 Ru    0.00003    0.04128   -0.09180
 68 Ru    0.00100    0.14085   -0.13345
 69 O    -0.21081   -0.24878    0.29221
 70 O     0.21579   -0.25232    0.29354
 71 O     0.00245    0.06469    0.09316
 72 O     0.00078   -0.08382    0.32684
 73 N    -0.04471    0.14686   -0.25411
 74 O     0.21373    0.02811    0.78202
 75 N    -0.24251   -0.02836   -0.75222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.285220    1.200523   24.028551    ( 0.0000,  0.0000,  0.0000)
  73 N      3.237226    1.451693   22.895980    ( 0.0000,  0.0000,  0.0000)
  74 O      3.053583    3.528678   27.046478    ( 0.0000,  0.0000,  0.0000)
  75 N      2.721243    3.469239   25.961362    ( 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  02:53:17  -3.66   +inf  -538.676698    3      1      
iter:   2  02:57:35  -3.00  -2.59  -539.849512    5      1      
iter:   3  03:01:52  -3.34  -2.01  -538.502002    4      1      
iter:   4  03:06:10  -3.71  -3.07  -538.551307    3      1      
iter:   5  03:10:26  -4.22  -2.46  -538.447253    3      1      
iter:   6  03:14:42  -4.89  -3.30  -538.444580    2      1      
iter:   7  03:18:59  -5.19  -3.21  -538.455945    3      1      
iter:   8  03:23:16  -5.63  -3.84  -538.453690    2      1      
iter:   9  03:27:33  -5.77  -3.60  -538.456791    2      1      
iter:  10  03:31:51  -5.93  -4.07  -538.456688    2      1      
iter:  11  03:36:08  -5.68  -4.03  -538.457012    2      1      
iter:  12  03:40:25  -5.78  -3.89  -538.459813    2      1      
iter:  13  03:44:42  -6.09  -3.84  -538.457795    2      1      
iter:  14  03:48:59  -5.86  -4.11  -538.457633    2      1      
iter:  15  03:53:15  -6.31  -4.41  -538.457930    2      1      
iter:  16  03:57:32  -6.69  -4.31  -538.457495    2      1      
iter:  17  04:01:49  -7.21  -4.55  -538.457147    2      1      
iter:  18  04:06:05  -7.77  -4.82  -538.457343    2      1      

Converged after 18 iterations.

Dipole moment: (-54.556340, -38.928864, 1.073320) |e|*Ang

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

Kinetic:       +343.892807
Potential:     -511.207699
External:        +0.000000
XC:            -387.244184
Entropy (-ST):   -2.024814
Local:          +17.114141
--------------------------
Free energy:   -539.469749
Extrapolated:  -538.457343

Fermi level: -4.88209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.91059    0.12684
  0   346     -4.86523    0.10177
  0   347     -4.85551    0.09643
  0   348     -4.84715    0.09189

  1   345     -4.94031    0.28514
  1   346     -4.92296    0.26701
  1   347     -4.85718    0.19468
  1   348     -4.82433    0.15977



Forces in eV/Ang:
  0 O    -0.00019   -0.01221    1.97687
  1 Ru    0.00024   -0.01572   -2.34800
  2 Ru   -0.00004   -0.01098    1.49172
  3 O    -1.15391    0.00538   -0.57418
  4 O     1.15382    0.00535   -0.57412
  5 O    -0.00015   -0.02533   -0.18881
  6 O     0.00003   -0.02105    0.37797
  7 Ru    0.00055   -0.02099   -0.17708
  8 Ru    0.00033    0.01729    0.22016
  9 O    -0.79577   -0.00284    0.08410
 10 O     0.79561   -0.00266    0.08395
 11 O    -0.00072   -0.00923   -0.22138
 12 O    -0.00003    0.06782    0.02812
 13 Ru    0.00393   -0.31173    0.07341
 14 Ru    0.00056   -0.00330   -0.01244
 15 O     0.01031    0.01037    0.00084
 16 O    -0.00887    0.01024   -0.00002
 17 O    -0.00389    0.09956    0.16762
 18 O    -0.00153    0.03754    0.03257
 19 Ru    0.00602   -0.26533   -0.14384
 20 Ru    0.01867   -0.28116   -0.64304
 21 O     0.39655   -0.40416    0.08185
 22 O    -0.40244   -0.38322    0.10203
 23 O     0.00064    0.01178    0.36545
 24 O    -0.00002   -0.00533    1.95134
 25 Ru    0.00021    0.02652   -2.38066
 26 Ru   -0.00005    0.00279    1.52620
 27 O    -1.21088   -0.00648   -0.60080
 28 O     1.21080   -0.00651   -0.60079
 29 O    -0.00004    0.00536   -0.23862
 30 O    -0.00005    0.00518    0.36612
 31 Ru    0.00042    0.04588   -0.20024
 32 Ru    0.00005   -0.05205    0.31338
 33 O    -0.84479    0.00198    0.01332
 34 O     0.84470    0.00204    0.01323
 35 O    -0.00071   -0.03976   -0.24362
 36 O    -0.00081   -0.12185   -0.00685
 37 Ru    0.00607    0.12702    0.19745
 38 Ru   -0.00031    0.01848    0.01168
 39 O     0.00136   -0.00530    0.00993
 40 O    -0.00006   -0.00480    0.00991
 41 O    -0.00178   -0.00902    0.00393
 42 O     0.00129    0.06333    0.00679
 43 Ru    0.00196    0.27053   -0.10171
 44 Ru    0.00696   -0.13312   -1.37889
 45 O     0.27534    0.69380    0.38413
 46 O    -0.27043    0.66331    0.40225
 47 O    -0.00040   -0.06752    0.07402
 48 O     0.00004    0.02320    1.97120
 49 Ru   -0.00016   -0.01154   -2.37354
 50 Ru   -0.00003    0.00767    1.50281
 51 O    -1.21090    0.00137   -0.59529
 52 O     1.21094    0.00137   -0.59527
 53 O    -0.00008    0.02146   -0.23532
 54 O    -0.00007    0.01007    0.37500
 55 Ru    0.00049   -0.01467   -0.20792
 56 Ru    0.00018   -0.00003    0.30956
 57 O    -0.86035   -0.01303    0.02148
 58 O     0.86026   -0.01317    0.02114
 59 O    -0.00075    0.01646   -0.21890
 60 O    -0.00076    0.07678   -0.06975
 61 Ru    0.00163    0.14721    0.06121
 62 Ru    0.00040   -0.01437    0.03594
 63 O     0.01493    0.00223    0.00948
 64 O    -0.01317    0.00193    0.00943
 65 O     0.00037    0.02439    0.01662
 66 O     0.00052   -0.07186    0.00056
 67 Ru    0.00013    0.04141   -0.09628
 68 Ru    0.00106    0.14090   -0.13182
 69 O    -0.20975   -0.24867    0.29463
 70 O     0.21472   -0.25218    0.29603
 71 O     0.00241    0.06426    0.09842
 72 O     0.02017   -0.18369    0.79714
 73 N    -0.06571    0.27373   -0.78039
 74 O     0.36355    0.05636    1.26271
 75 N    -0.39137   -0.06080   -1.26749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.285063    1.200661   24.026045    ( 0.0000,  0.0000,  0.0000)
  73 N      3.237709    1.450336   22.898651    ( 0.0000,  0.0000,  0.0000)
  74 O      3.053460    3.527068   27.047156    ( 0.0000,  0.0000,  0.0000)
  75 N      2.721719    3.470791   25.966540    ( 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  04:55:03  -3.69   +inf  -538.652463    3      1      
iter:   2  04:59:20  -3.04  -2.70  -540.486872    4      1      
iter:   3  05:03:37  -3.13  -1.95  -539.365318    4      1      
iter:   4  05:07:53  -3.62  -2.12  -538.461344    3      1      
iter:   5  05:12:10  -4.29  -3.24  -538.429681    3      1      
iter:   6  05:16:26  -4.87  -3.03  -538.432267    2      1      
iter:   7  05:20:44  -5.03  -3.13  -538.447865    3      1      
iter:   8  05:25:00  -5.56  -3.45  -538.442873    2      1      
iter:   9  05:29:17  -5.73  -3.80  -538.445159    2      1      
iter:  10  05:33:34  -6.14  -4.00  -538.441406    2      1      
iter:  11  05:37:50  -5.93  -3.66  -538.444517    2      1      
iter:  12  05:42:06  -5.48  -3.95  -538.447693    2      1      
iter:  13  05:46:23  -5.85  -3.76  -538.446617    2      1      
iter:  14  05:50:39  -5.90  -3.82  -538.445065    2      1      
iter:  15  05:54:54  -6.32  -4.20  -538.444765    2      1      
iter:  16  05:59:10  -6.62  -4.30  -538.443582    2      1      
iter:  17  06:03:27  -7.38  -4.61  -538.444205    2      1      
iter:  18  06:07:43  -7.40  -4.66  -538.443713    2      1      
iter:  19  06:11:58  -7.68  -4.56  -538.444007    2      1      

Converged after 19 iterations.

Dipole moment: (-54.555542, -38.941478, 1.101211) |e|*Ang

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

Kinetic:       +345.131592
Potential:     -512.186954
External:        +0.000000
XC:            -387.489958
Entropy (-ST):   -2.025278
Local:          +17.113952
--------------------------
Free energy:   -539.456647
Extrapolated:  -538.444007

Fermi level: -4.85721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.88551    0.12673
  0   346     -4.84030    0.10174
  0   347     -4.83083    0.09654
  0   348     -4.82226    0.09189

  1   345     -4.91541    0.28513
  1   346     -4.89801    0.26694
  1   347     -4.83220    0.19458
  1   348     -4.79936    0.15968



Forces in eV/Ang:
  0 O    -0.00019   -0.01223    1.97617
  1 Ru    0.00023   -0.01575   -2.34685
  2 Ru   -0.00004   -0.01098    1.49271
  3 O    -1.15424    0.00536   -0.57412
  4 O     1.15416    0.00533   -0.57406
  5 O    -0.00014   -0.02534   -0.18883
  6 O     0.00003   -0.02106    0.37821
  7 Ru    0.00055   -0.02098   -0.17700
  8 Ru    0.00031    0.01725    0.22040
  9 O    -0.79592   -0.00285    0.08426
 10 O     0.79576   -0.00267    0.08411
 11 O    -0.00071   -0.00924   -0.22095
 12 O    -0.00003    0.06800    0.02770
 13 Ru    0.00380   -0.31322    0.07366
 14 Ru    0.00057   -0.00319   -0.01273
 15 O     0.01046    0.01033    0.00069
 16 O    -0.00901    0.01023   -0.00013
 17 O    -0.00424    0.10233    0.17422
 18 O    -0.00153    0.03767    0.03250
 19 Ru    0.00601   -0.26770   -0.15513
 20 Ru    0.02305   -0.29225   -0.60640
 21 O     0.39766   -0.40537    0.08270
 22 O    -0.40346   -0.38378    0.10349
 23 O     0.00018    0.01153    0.37300
 24 O    -0.00001   -0.00529    1.95060
 25 Ru    0.00020    0.02657   -2.37952
 26 Ru   -0.00005    0.00282    1.52720
 27 O    -1.21121   -0.00646   -0.60075
 28 O     1.21113   -0.00649   -0.60073
 29 O    -0.00004    0.00539   -0.23876
 30 O    -0.00005    0.00516    0.36639
 31 Ru    0.00042    0.04589   -0.20015
 32 Ru    0.00005   -0.05206    0.31345
 33 O    -0.84492    0.00200    0.01350
 34 O     0.84483    0.00206    0.01340
 35 O    -0.00071   -0.03975   -0.24323
 36 O    -0.00078   -0.12216   -0.00699
 37 Ru    0.00592    0.12701    0.19805
 38 Ru   -0.00030    0.01847    0.01152
 39 O     0.00160   -0.00527    0.00986
 40 O    -0.00028   -0.00481    0.00986
 41 O    -0.00179   -0.00881    0.00263
 42 O     0.00128    0.06347    0.00726
 43 Ru    0.00192    0.27409   -0.11262
 44 Ru    0.00705   -0.13271   -1.38450
 45 O     0.27658    0.69362    0.38582
 46 O    -0.27182    0.66292    0.40417
 47 O    -0.00057   -0.06770    0.07729
 48 O     0.00004    0.02318    1.97049
 49 Ru   -0.00015   -0.01157   -2.37243
 50 Ru   -0.00003    0.00764    1.50381
 51 O    -1.21123    0.00137   -0.59526
 52 O     1.21127    0.00137   -0.59523
 53 O    -0.00008    0.02145   -0.23546
 54 O    -0.00007    0.01010    0.37526
 55 Ru    0.00049   -0.01469   -0.20787
 56 Ru    0.00018   -0.00000    0.30962
 57 O    -0.86047   -0.01305    0.02163
 58 O     0.86039   -0.01318    0.02130
 59 O    -0.00076    0.01645   -0.21855
 60 O    -0.00073    0.07741   -0.07001
 61 Ru    0.00158    0.14725    0.06121
 62 Ru    0.00041   -0.01446    0.03574
 63 O     0.01506    0.00222    0.00952
 64 O    -0.01327    0.00193    0.00946
 65 O     0.00035    0.02459    0.01537
 66 O     0.00052   -0.07224    0.00106
 67 Ru    0.00019    0.04114   -0.10492
 68 Ru    0.00112    0.13970   -0.13594
 69 O    -0.20928   -0.24858    0.29432
 70 O     0.21425   -0.25206    0.29574
 71 O     0.00232    0.06433    0.10249
 72 O     0.04020   -0.28420    1.26101
 73 N    -0.08111    0.38890   -1.28189
 74 O     0.51434    0.07878    1.74693
 75 N    -0.54664   -0.07796   -1.76117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.284866    1.200804   24.023134    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238211    1.448553   22.902210    ( 0.0000,  0.0000,  0.0000)
  74 O      3.053410    3.525589   27.047985    ( 0.0000,  0.0000,  0.0000)
  75 N      2.722035    3.472887   25.972278    ( 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  07:14:30  -3.52   +inf  -538.793045    4      1      
iter:   2  07:18:49  -2.70  -2.50  -543.859565    35     1      
iter:   3  07:23:06  -2.65  -1.72  -540.805195    3      1      
iter:   4  07:27:24  -3.25  -1.92  -538.504088    3      1      
iter:   5  07:31:39  -3.64  -2.77  -538.460263    2      1      
iter:   6  07:35:55  -4.10  -2.95  -538.410367    3      1      
iter:   7  07:40:12  -4.92  -2.96  -538.414333    2      1      
iter:   8  07:44:29  -5.19  -3.12  -538.417874    2      1      
iter:   9  07:48:46  -5.08  -3.29  -538.430839    2      1      
iter:  10  07:53:04  -5.21  -3.31  -538.418898    2      1      
iter:  11  07:57:21  -5.51  -3.30  -538.419641    2      1      
iter:  12  08:01:38  -5.71  -3.69  -538.423107    2      1      
iter:  13  08:05:55  -5.93  -4.05  -538.423784    2      1      
iter:  14  08:10:13  -5.55  -3.92  -538.423164    2      1      
iter:  15  08:14:30  -5.53  -4.14  -538.424310    2      1      
iter:  16  08:18:47  -5.89  -3.95  -538.422272    2      1      
iter:  17  08:23:04  -6.45  -4.47  -538.422758    2      1      
iter:  18  08:27:21  -6.62  -4.29  -538.422420    2      1      
iter:  19  08:31:39  -6.86  -4.65  -538.422498    2      1      
iter:  20  08:35:55  -7.07  -4.60  -538.421894    2      1      
iter:  21  08:40:11  -7.68  -4.66  -538.422122    2      1      

Converged after 21 iterations.

Dipole moment: (-54.554531, -38.957709, 1.132605) |e|*Ang

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

Kinetic:       +346.384987
Potential:     -513.143368
External:        +0.000000
XC:            -387.763934
Entropy (-ST):   -2.025500
Local:          +17.112943
--------------------------
Free energy:   -539.434872
Extrapolated:  -538.422122

Fermi level: -4.82951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.85767    0.12665
  0   346     -4.81252    0.10170
  0   347     -4.80362    0.09681
  0   348     -4.79461    0.09192

  1   345     -4.88763    0.28504
  1   346     -4.87033    0.26696
  1   347     -4.80438    0.19445
  1   348     -4.77164    0.15966



Forces in eV/Ang:
  0 O    -0.00018   -0.01224    1.97449
  1 Ru    0.00021   -0.01568   -2.34656
  2 Ru   -0.00004   -0.01098    1.49452
  3 O    -1.15477    0.00536   -0.57418
  4 O     1.15469    0.00533   -0.57412
  5 O    -0.00013   -0.02534   -0.18904
  6 O     0.00003   -0.02105    0.37868
  7 Ru    0.00056   -0.02091   -0.17710
  8 Ru    0.00028    0.01719    0.21991
  9 O    -0.79625   -0.00287    0.08417
 10 O     0.79609   -0.00269    0.08402
 11 O    -0.00071   -0.00925   -0.22094
 12 O    -0.00003    0.06827    0.02782
 13 Ru    0.00366   -0.31537    0.07445
 14 Ru    0.00058   -0.00319   -0.01278
 15 O     0.01032    0.01028    0.00043
 16 O    -0.00886    0.01023   -0.00037
 17 O    -0.00452    0.10596    0.17988
 18 O    -0.00156    0.03780    0.03367
 19 Ru    0.00613   -0.26929   -0.16645
 20 Ru    0.02755   -0.30606   -0.53493
 21 O     0.39828   -0.40650    0.08646
 22 O    -0.40396   -0.38425    0.10791
 23 O    -0.00014    0.01143    0.38483
 24 O    -0.00001   -0.00530    1.94894
 25 Ru    0.00019    0.02653   -2.37922
 26 Ru   -0.00005    0.00279    1.52898
 27 O    -1.21172   -0.00648   -0.60080
 28 O     1.21166   -0.00651   -0.60079
 29 O    -0.00004    0.00538   -0.23914
 30 O    -0.00005    0.00514    0.36688
 31 Ru    0.00042    0.04582   -0.20028
 32 Ru    0.00005   -0.05211    0.31281
 33 O    -0.84523    0.00202    0.01340
 34 O     0.84514    0.00207    0.01330
 35 O    -0.00072   -0.03972   -0.24314
 36 O    -0.00076   -0.12257   -0.00656
 37 Ru    0.00576    0.12698    0.19925
 38 Ru   -0.00030    0.01846    0.01132
 39 O     0.00149   -0.00524    0.00966
 40 O    -0.00015   -0.00483    0.00969
 41 O    -0.00179   -0.00874    0.00011
 42 O     0.00127    0.06364    0.00864
 43 Ru    0.00200    0.27706   -0.12242
 44 Ru    0.00707   -0.13417   -1.38600
 45 O     0.27714    0.69307    0.39205
 46 O    -0.27252    0.66220    0.41069
 47 O    -0.00068   -0.06846    0.08386
 48 O     0.00004    0.02319    1.96884
 49 Ru   -0.00014   -0.01158   -2.37203
 50 Ru   -0.00003    0.00767    1.50559
 51 O    -1.21176    0.00138   -0.59531
 52 O     1.21179    0.00139   -0.59529
 53 O    -0.00008    0.02145   -0.23588
 54 O    -0.00007    0.01012    0.37574
 55 Ru    0.00048   -0.01469   -0.20797
 56 Ru    0.00018    0.00009    0.30897
 57 O    -0.86080   -0.01305    0.02158
 58 O     0.86072   -0.01318    0.02127
 59 O    -0.00076    0.01643   -0.21845
 60 O    -0.00071    0.07820   -0.06987
 61 Ru    0.00153    0.14759    0.06157
 62 Ru    0.00041   -0.01441    0.03549
 63 O     0.01506    0.00219    0.00915
 64 O    -0.01323    0.00190    0.00909
 65 O     0.00032    0.02502    0.01303
 66 O     0.00051   -0.07268    0.00242
 67 Ru    0.00028    0.04101   -0.11354
 68 Ru    0.00116    0.13969   -0.13727
 69 O    -0.20856   -0.24852    0.29476
 70 O     0.21351   -0.25198    0.29619
 71 O     0.00223    0.06473    0.10974
 72 O     0.06711   -0.42093    1.90757
 73 N    -0.10202    0.55528   -2.00039
 74 O     0.68949    0.10211    2.30149
 75 N    -0.72666   -0.08098   -2.29709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.284798    1.200384   24.022852    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238618    1.447188   22.902914    ( 0.0000,  0.0000,  0.0000)
  74 O      3.053615    3.524070   27.049572    ( 0.0000,  0.0000,  0.0000)
  75 N      2.722017    3.475340   25.978644    ( 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  09:29:17  -3.76   +inf  -538.722609    3      1      
iter:   2  09:33:33  -2.64  -2.50  -546.077039    31     1      
iter:   3  09:37:50  -2.59  -1.64  -540.558525    3      1      
iter:   4  09:42:06  -3.36  -1.94  -538.508494    3      1      
iter:   5  09:46:23  -3.66  -2.68  -538.455126    3      1      
iter:   6  09:50:39  -4.24  -2.90  -538.400284    3      1      
iter:   7  09:54:56  -4.70  -3.32  -538.400592    2      1      
iter:   8  09:59:13  -5.20  -3.21  -538.406222    2      1      
iter:   9  10:03:30  -5.57  -3.34  -538.407929    2      1      
iter:  10  10:07:46  -5.88  -3.85  -538.407081    2      1      
iter:  11  10:12:02  -5.70  -3.87  -538.406470    2      1      
iter:  12  10:16:19  -6.12  -3.79  -538.407535    2      1      
iter:  13  10:20:35  -6.11  -4.12  -538.410036    2      1      
iter:  14  10:24:51  -6.74  -3.82  -538.407510    2      1      
iter:  15  10:29:07  -6.26  -4.16  -538.408681    2      1      
iter:  16  10:33:24  -6.03  -4.01  -538.409307    2      1      
iter:  17  10:37:39  -6.25  -3.95  -538.408032    2      1      
iter:  18  10:41:56  -6.47  -4.25  -538.407386    2      1      
iter:  19  10:46:13  -7.24  -4.46  -538.408041    2      1      
iter:  20  10:50:29  -7.27  -4.44  -538.407398    1      1      
iter:  21  10:54:45  -7.85  -4.75  -538.407428    2      1      

Converged after 21 iterations.

Dipole moment: (-54.554537, -38.963683, 1.157994) |e|*Ang

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

Kinetic:       +347.168786
Potential:     -513.748513
External:        +0.000000
XC:            -387.919727
Entropy (-ST):   -2.025255
Local:          +17.104653
--------------------------
Free energy:   -539.420056
Extrapolated:  -538.407428

Fermi level: -4.80665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.83479    0.12664
  0   346     -4.78964    0.10168
  0   347     -4.78086    0.09686
  0   348     -4.77178    0.09193

  1   345     -4.86491    0.28518
  1   346     -4.84751    0.26700
  1   347     -4.78151    0.19444
  1   348     -4.74879    0.15967



Forces in eV/Ang:
  0 O    -0.00018   -0.01222    1.97554
  1 Ru    0.00020   -0.01561   -2.34503
  2 Ru   -0.00004   -0.01092    1.49607
  3 O    -1.15545    0.00539   -0.57393
  4 O     1.15538    0.00537   -0.57387
  5 O    -0.00012   -0.02531   -0.18963
  6 O     0.00003   -0.02104    0.37845
  7 Ru    0.00056   -0.02089   -0.17780
  8 Ru    0.00026    0.01720    0.21983
  9 O    -0.79632   -0.00285    0.08421
 10 O     0.79616   -0.00267    0.08406
 11 O    -0.00071   -0.00922   -0.22078
 12 O    -0.00003    0.06848    0.02831
 13 Ru    0.00356   -0.31641    0.07413
 14 Ru    0.00057   -0.00311   -0.01233
 15 O     0.01017    0.01027    0.00047
 16 O    -0.00869    0.01025   -0.00030
 17 O    -0.00483    0.10856    0.18332
 18 O    -0.00155    0.03792    0.03409
 19 Ru    0.00604   -0.26970   -0.17168
 20 Ru    0.03104   -0.31636   -0.52999
 21 O     0.39962   -0.40898    0.08290
 22 O    -0.40515   -0.38577    0.10530
 23 O    -0.00019    0.01174    0.39049
 24 O    -0.00001   -0.00536    1.95002
 25 Ru    0.00017    0.02654   -2.37775
 26 Ru   -0.00005    0.00274    1.53052
 27 O    -1.21240   -0.00647   -0.60055
 28 O     1.21233   -0.00650   -0.60054
 29 O    -0.00004    0.00534   -0.23967
 30 O    -0.00005    0.00511    0.36670
 31 Ru    0.00042    0.04582   -0.20099
 32 Ru    0.00005   -0.05213    0.31276
 33 O    -0.84529    0.00202    0.01347
 34 O     0.84520    0.00208    0.01336
 35 O    -0.00072   -0.03972   -0.24292
 36 O    -0.00073   -0.12254   -0.00608
 37 Ru    0.00565    0.12685    0.19912
 38 Ru   -0.00030    0.01840    0.01188
 39 O     0.00137   -0.00521    0.00973
 40 O    -0.00002   -0.00483    0.00979
 41 O    -0.00178   -0.00823   -0.00088
 42 O     0.00127    0.06355    0.00902
 43 Ru    0.00192    0.27808   -0.12739
 44 Ru    0.00716   -0.13414   -1.38905
 45 O     0.27655    0.69341    0.39216
 46 O    -0.27204    0.66211    0.41144
 47 O    -0.00067   -0.06866    0.08847
 48 O     0.00004    0.02321    1.96995
 49 Ru   -0.00014   -0.01166   -2.37047
 50 Ru   -0.00003    0.00767    1.50711
 51 O    -1.21244    0.00134   -0.59507
 52 O     1.21247    0.00135   -0.59504
 53 O    -0.00008    0.02146   -0.23644
 54 O    -0.00007    0.01013    0.37558
 55 Ru    0.00048   -0.01472   -0.20865
 56 Ru    0.00019    0.00006    0.30895
 57 O    -0.86088   -0.01308    0.02165
 58 O     0.86081   -0.01320    0.02135
 59 O    -0.00076    0.01639   -0.21820
 60 O    -0.00069    0.07846   -0.06949
 61 Ru    0.00148    0.14759    0.06197
 62 Ru    0.00042   -0.01439    0.03595
 63 O     0.01494    0.00214    0.00930
 64 O    -0.01307    0.00185    0.00925
 65 O     0.00031    0.02479    0.01240
 66 O     0.00051   -0.07277    0.00288
 67 Ru    0.00032    0.04112   -0.11864
 68 Ru    0.00129    0.14014   -0.13934
 69 O    -0.20845   -0.24883    0.29380
 70 O     0.21340   -0.25227    0.29529
 71 O     0.00224    0.06429    0.11424
 72 O     0.07266   -0.44668    2.02211
 73 N    -0.11044    0.59912   -2.12471
 74 O     0.85288    0.11622    2.80973
 75 N    -0.88407   -0.08489   -2.79708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    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      3.284544    1.200176   24.021579    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238204    1.445083   22.906116    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054290    3.523253   27.051701    ( 0.0000,  0.0000,  0.0000)
  75 N      2.721372    3.479030   25.986882    ( 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  12:44:23  -3.44   +inf  -538.890514    4      1      
iter:   2  12:48:41  -2.39  -2.37  -550.920819    36     1      
iter:   3  12:52:59  -2.40  -1.55  -540.965488    3      1      
iter:   4  12:57:16  -3.22  -1.90  -538.521113    3      1      
iter:   5  13:01:34  -3.42  -2.59  -538.471958    3      1      
iter:   6  13:05:51  -3.90  -2.69  -538.368843    3      1      
iter:   7  13:10:09  -4.67  -2.88  -538.371244    3      1      
iter:   8  13:14:25  -4.74  -3.01  -538.376396    2      1      
iter:   9  13:18:41  -5.01  -2.97  -538.378309    2      1      
iter:  10  13:22:58  -5.29  -3.61  -538.377198    2      1      
