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

User:   hao@node040.cluster
Date:   Thu Feb 10 11:26:35 2022
Arch:   x86_64
Pid:    23501
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: 94.92 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  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   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      3.613108    1.540288   22.816815    ( 0.0000,  0.0000,  0.0000)
  73 N      2.705526    1.403106   24.781429    ( 0.0000,  0.0000,  0.0000)
  74 O      2.780291    2.360601   26.909480    ( 0.0000,  0.0000,  0.0000)
  75 N      2.722642    1.797698   25.874020    ( 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  11:31:36  +0.80   +inf  -658.689778    4      1      
iter:   2  11:35:24  -0.05  -1.02  -654.715972    3      1      
iter:   3  11:39:12  -0.10  -1.01  -888.546524    34     1      
iter:   4  11:43:01  -0.12  -0.95  -679.542878    38     1      
iter:   5  11:46:48  -0.26  -1.10  -561.090983    38     1      
iter:   6  11:50:35  -0.60  -1.30  -543.929004    37     1      
iter:   7  11:53:54  -1.38  -1.44  -546.274423    37     1      
iter:   8  11:57:13  -1.86  -1.41  -540.754156    3      1      
iter:   9  12:00:31  -2.16  -1.49  -540.654116    3      1      
iter:  10  12:03:48  -2.03  -1.50  -540.719620    4      1      
iter:  11  12:07:07  -1.79  -1.53  -539.829824    4      1      
iter:  12  12:10:25  -1.55  -1.64  -556.557551    36     1      
iter:  13  12:13:43  -2.08  -1.44  -542.210909    3      1      
iter:  14  12:17:45  -2.07  -1.63  -542.628976    36     1      
iter:  15  12:21:48  -2.12  -1.69  -541.030673    4      1      
iter:  16  12:25:51  -2.25  -1.78  -538.600385    4      1      
iter:  17  12:29:31  -2.88  -2.08  -538.707618    3      1      
iter:  18  12:33:18  -2.72  -2.10  -538.832688    3      1      
iter:  19  12:36:58  -2.78  -2.16  -538.789856    4      1      
iter:  20  12:40:41  -3.11  -2.23  -538.628734    3      1      
iter:  21  12:44:24  -3.24  -2.38  -538.544846    3      1      
iter:  22  12:48:06  -3.47  -2.58  -538.696847    2      1      
iter:  23  12:51:49  -3.39  -2.31  -538.508988    2      1      
iter:  24  12:55:32  -3.47  -2.74  -538.499913    3      1      
iter:  25  12:59:15  -3.84  -2.80  -538.490312    3      1      
iter:  26  13:02:59  -4.02  -2.93  -538.490791    3      1      
iter:  27  13:06:43  -4.22  -2.98  -538.498341    3      1      
iter:  28  13:10:27  -4.38  -3.01  -538.486556    2      1      
iter:  29  13:14:10  -4.63  -2.97  -538.487851    2      1      
iter:  30  13:17:54  -4.61  -3.26  -538.492882    2      1      
iter:  31  13:21:39  -4.73  -3.24  -538.490030    3      1      
iter:  32  13:25:22  -5.16  -3.38  -538.489273    3      1      
iter:  33  13:29:05  -5.30  -3.39  -538.491124    3      1      
iter:  34  13:32:48  -5.34  -3.47  -538.488592    2      1      
iter:  35  13:36:32  -5.13  -3.52  -538.489278    2      1      
iter:  36  13:39:59  -5.29  -3.62  -538.493290    2      1      
iter:  37  13:43:12  -5.70  -3.56  -538.490042    2      1      
iter:  38  13:46:26  -5.87  -3.82  -538.489322    3      1      
iter:  39  13:49:57  -6.08  -3.70  -538.489881    2      1      
iter:  40  13:53:52  -6.17  -3.95  -538.489365    2      1      
iter:  41  13:57:47  -6.25  -4.03  -538.488805    2      1      
iter:  42  14:01:42  -6.52  -3.99  -538.489908    2      1      
iter:  43  14:05:24  -6.70  -4.02  -538.489062    2      1      
iter:  44  14:09:07  -6.77  -4.13  -538.488731    2      1      
iter:  45  14:12:49  -6.78  -4.04  -538.489179    2      1      
iter:  46  14:16:33  -6.74  -4.17  -538.489108    2      1      
iter:  47  14:20:16  -6.79  -4.23  -538.488702    2      1      
iter:  48  14:24:00  -6.97  -4.28  -538.489289    2      1      
iter:  49  14:27:43  -7.20  -4.22  -538.488870    2      1      
iter:  50  14:31:28  -7.26  -4.33  -538.488505    2      1      
iter:  51  14:35:12  -7.33  -4.27  -538.488848    2      1      
iter:  52  14:38:57  -7.47  -4.42  -538.488889    2      1      

Converged after 52 iterations.

Dipole moment: (-54.609143, -38.370091, 0.025109) |e|*Ang

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

Kinetic:       +336.539261
Potential:     -504.073319
External:        +0.000000
XC:            -387.148263
Entropy (-ST):   -1.847194
Local:          +17.117029
--------------------------
Free energy:   -539.412486
Extrapolated:  -538.488889

Fermi level: -5.81633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.86980    0.14013
  0   346     -5.80047    0.10232
  0   347     -5.78696    0.09491
  0   348     -5.77835    0.09026

  1   345     -5.91505    0.32380
  1   346     -5.86773    0.27811
  1   347     -5.81963    0.22589
  1   348     -5.78896    0.19200



Forces in eV/Ang:
  0 O    -0.00494   -0.01202    2.01474
  1 Ru    0.00314   -0.01521   -2.38120
  2 Ru    0.00035   -0.01095    1.47606
  3 O    -1.15810    0.00544   -0.57171
  4 O     1.15663    0.00437   -0.57062
  5 O    -0.00141   -0.02505   -0.18894
  6 O    -0.00011   -0.02136    0.38089
  7 Ru   -0.00092   -0.02756   -0.16888
  8 Ru    0.00175    0.01764    0.21122
  9 O    -0.80040    0.00083    0.08377
 10 O     0.80224    0.00307    0.08558
 11 O    -0.00494   -0.00982   -0.23470
 12 O    -0.00775    0.06202   -0.02382
 13 Ru    0.12704   -0.10682    0.00183
 14 Ru    0.00105   -0.00256   -0.01501
 15 O    -0.00629    0.01503    0.02182
 16 O     0.00087   -0.00196   -0.00776
 17 O    -0.11307    0.08681    0.02452
 18 O     0.01697    0.03594    0.01663
 19 Ru   -0.23799   -0.00041    0.03528
 20 Ru    0.25578   -0.17475    0.30860
 21 O     0.15406   -0.50346   -0.34334
 22 O     0.07176    0.33494    0.22309
 23 O     0.09292    0.00950   -0.03276
 24 O     0.00155   -0.00595    1.98742
 25 Ru    0.00304    0.02613   -2.41649
 26 Ru    0.00050    0.00312    1.51155
 27 O    -1.21482   -0.00612   -0.59829
 28 O     1.21366   -0.00525   -0.59721
 29 O     0.00088    0.01064   -0.22407
 30 O    -0.00085    0.00578    0.36274
 31 Ru   -0.00064    0.05324   -0.19241
 32 Ru   -0.00245   -0.06020    0.31266
 33 O    -0.84854   -0.00026    0.01366
 34 O     0.85033   -0.00282    0.01499
 35 O    -0.00317   -0.04780   -0.25980
 36 O    -0.02796   -0.02660    0.00950
 37 Ru    0.11209   -0.07107    0.14171
 38 Ru    0.00156    0.00737   -0.01751
 39 O    -0.00974   -0.01251    0.03301
 40 O     0.00723    0.00520    0.00310
 41 O    -0.00994   -0.01780    0.03085
 42 O     0.01906    0.01630   -0.00088
 43 Ru   -0.25670   -0.01794    0.07432
 44 Ru    0.12011   -0.09337   -1.22285
 45 O     0.01366    0.74999   -0.06393
 46 O     0.22965   -0.04890    0.50172
 47 O     0.01942    0.00424   -0.10034
 48 O     0.00129    0.02327    2.00578
 49 Ru   -0.00415   -0.01130   -2.40551
 50 Ru    0.00056    0.00708    1.48813
 51 O    -1.21392    0.00120   -0.59304
 52 O     1.21421    0.00108   -0.59229
 53 O     0.00076    0.01586   -0.21820
 54 O    -0.00081    0.00959    0.37208
 55 Ru    0.00106   -0.01454   -0.20196
 56 Ru   -0.00142    0.00929    0.30661
 57 O    -0.86838   -0.01385    0.02586
 58 O     0.86841   -0.01349    0.02158
 59 O    -0.00325    0.02308   -0.23711
 60 O    -0.03090   -0.02041   -0.04835
 61 Ru    0.01287    0.15629    0.02314
 62 Ru    0.00281    0.00090    0.00104
 63 O     0.00086    0.00170    0.00747
 64 O     0.01617    0.00251    0.01005
 65 O    -0.01260    0.01555    0.04959
 66 O     0.01682   -0.02776   -0.00081
 67 Ru   -0.04573    0.02772    0.08432
 68 Ru    0.11247    0.12514    0.04528
 69 O    -0.15049   -0.24498    0.24942
 70 O     0.22221   -0.23771    0.26331
 71 O     0.02274    0.00496   -0.06761
 72 O     0.00932    0.23779   -1.38097
 73 N    -0.84158   -0.07944    3.09208
 74 O     0.02420    0.23943    1.33363
 75 N     0.07123   -0.33401   -3.08401

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
               N                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   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      3.609007    1.540115   22.827763    ( 0.0000,  0.0000,  0.0000)
  73 N      2.708426    1.405005   24.777973    ( 0.0000,  0.0000,  0.0000)
  74 O      2.779481    2.372631   26.926073    ( 0.0000,  0.0000,  0.0000)
  75 N      2.719405    1.787770   25.858739    ( 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  16:01:04  -2.17   +inf  -539.709914    36     1      
iter:   2  16:04:47  -1.73  -2.04  -589.650070    3      1      
iter:   3  16:08:37  -2.01  -1.31  -538.896931    4      1      
iter:   4  16:12:19  -2.75  -2.38  -538.677080    3      1      
iter:   5  16:16:01  -2.89  -2.51  -538.677060    3      1      
iter:   6  16:19:44  -3.07  -2.42  -538.500122    3      1      
iter:   7  16:23:27  -3.25  -3.03  -538.508960    3      1      
iter:   8  16:27:09  -3.44  -2.98  -538.480987    3      1      
iter:   9  16:30:47  -3.95  -3.43  -538.481345    3      1      
iter:  10  16:34:06  -4.01  -3.33  -538.481374    3      1      
iter:  11  16:37:20  -3.76  -3.16  -538.481473    3      1      
iter:  12  16:40:33  -3.89  -2.85  -538.466887    3      1      
iter:  13  16:43:57  -4.61  -3.57  -538.467928    3      1      
iter:  14  16:47:51  -4.97  -3.82  -538.466166    2      1      
iter:  15  16:51:45  -5.18  -3.57  -538.467269    3      1      
iter:  16  16:55:38  -5.36  -3.72  -538.468133    2      1      
iter:  17  16:59:22  -5.68  -4.01  -538.467482    3      1      
iter:  18  17:03:04  -5.81  -3.94  -538.468132    2      1      
iter:  19  17:06:46  -5.99  -4.12  -538.468666    2      1      
iter:  20  17:10:28  -6.35  -4.28  -538.467522    2      1      
iter:  21  17:14:11  -6.47  -4.03  -538.468151    2      1      
iter:  22  17:17:54  -6.42  -4.34  -538.468861    2      1      
iter:  23  17:21:36  -6.63  -4.19  -538.468284    2      1      
iter:  24  17:25:18  -6.76  -4.55  -538.468547    2      1      
iter:  25  17:29:01  -6.65  -4.55  -538.469059    2      1      
iter:  26  17:32:43  -6.60  -4.23  -538.467808    2      1      
iter:  27  17:36:25  -6.60  -4.21  -538.468532    2      1      
iter:  28  17:40:06  -6.76  -4.58  -538.468966    2      1      
iter:  29  17:43:48  -7.11  -4.28  -538.468612    2      1      
iter:  30  17:47:30  -7.47  -4.60  -538.468706    2      1      

Converged after 30 iterations.

Dipole moment: (-54.610188, -38.357993, -0.079295) |e|*Ang

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

Kinetic:       +335.008031
Potential:     -503.082022
External:        +0.000000
XC:            -386.596959
Entropy (-ST):   -1.847585
Local:          +17.126037
--------------------------
Free energy:   -539.392498
Extrapolated:  -538.468706

Fermi level: -5.90738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96081    0.14011
  0   346     -5.89150    0.10231
  0   347     -5.87772    0.09475
  0   348     -5.86897    0.09003

  1   345     -6.00688    0.32447
  1   346     -5.95865    0.27797
  1   347     -5.91120    0.22646
  1   348     -5.88008    0.19208



Forces in eV/Ang:
  0 O    -0.00496   -0.01236    2.01566
  1 Ru    0.00315   -0.01570   -2.38099
  2 Ru    0.00036   -0.01131    1.47764
  3 O    -1.15792    0.00514   -0.56924
  4 O     1.15645    0.00406   -0.56815
  5 O    -0.00140   -0.02522   -0.18084
  6 O    -0.00014   -0.02141    0.37572
  7 Ru   -0.00090   -0.02782   -0.16869
  8 Ru    0.00168    0.01735    0.21062
  9 O    -0.79445    0.00071    0.08162
 10 O     0.79627    0.00296    0.08339
 11 O    -0.00487   -0.00986   -0.22949
 12 O    -0.00755    0.06216   -0.02810
 13 Ru    0.12527   -0.10737    0.00436
 14 Ru    0.00108   -0.00293   -0.01343
 15 O    -0.00109    0.01439    0.02197
 16 O    -0.00407   -0.00235   -0.00721
 17 O    -0.11163    0.08963    0.03632
 18 O     0.01659    0.03577    0.00852
 19 Ru   -0.23553   -0.00474    0.04333
 20 Ru    0.31703   -0.18232    0.55141
 21 O     0.14538   -0.48659   -0.32727
 22 O     0.07108    0.32758    0.22551
 23 O     0.09182    0.00931   -0.03179
 24 O     0.00154   -0.00540    1.98831
 25 Ru    0.00298    0.02621   -2.41582
 26 Ru    0.00049    0.00369    1.51313
 27 O    -1.21471   -0.00596   -0.59585
 28 O     1.21358   -0.00509   -0.59477
 29 O     0.00092    0.01105   -0.21638
 30 O    -0.00083    0.00592    0.35736
 31 Ru   -0.00067    0.05328   -0.19212
 32 Ru   -0.00252   -0.05981    0.31159
 33 O    -0.84253   -0.00024    0.01155
 34 O     0.84431   -0.00276    0.01283
 35 O    -0.00320   -0.04766   -0.25505
 36 O    -0.02762   -0.02647    0.00612
 37 Ru    0.11143   -0.07235    0.14324
 38 Ru    0.00170    0.00822   -0.01603
 39 O    -0.00481   -0.01215    0.03317
 40 O     0.00232    0.00551    0.00365
 41 O    -0.00987   -0.01630    0.03355
 42 O     0.01874    0.01821   -0.00744
 43 Ru   -0.25223   -0.01221    0.08434
 44 Ru    0.11824   -0.09651   -1.21885
 45 O     0.00773    0.73463   -0.04871
 46 O     0.22664   -0.04244    0.50701
 47 O     0.01927    0.00448   -0.10368
 48 O     0.00131    0.02307    2.00644
 49 Ru   -0.00414   -0.01090   -2.40554
 50 Ru    0.00055    0.00686    1.48985
 51 O    -1.21376    0.00135   -0.59065
 52 O     1.21404    0.00124   -0.58990
 53 O     0.00076    0.01565   -0.21054
 54 O    -0.00079    0.00953    0.36641
 55 Ru    0.00102   -0.01431   -0.20181
 56 Ru   -0.00141    0.00913    0.30528
 57 O    -0.86237   -0.01374    0.02361
 58 O     0.86242   -0.01342    0.01931
 59 O    -0.00329    0.02296   -0.23247
 60 O    -0.03040   -0.02007   -0.05209
 61 Ru    0.01277    0.15689    0.02292
 62 Ru    0.00297    0.00042    0.00251
 63 O     0.00653    0.00179    0.00889
 64 O     0.01026    0.00259    0.01179
 65 O    -0.01213    0.01437    0.05466
 66 O     0.01652   -0.02958   -0.00768
 67 Ru   -0.04551    0.02630    0.09752
 68 Ru    0.11117    0.12656    0.04739
 69 O    -0.14793   -0.24419    0.25525
 70 O     0.21802   -0.23715    0.26883
 71 O     0.02287    0.00541   -0.06766
 72 O     0.04207    0.25801   -1.76627
 73 N    -0.94967   -0.56648    1.95476
 74 O    -0.10300   -1.02169   -0.99024
 75 N     0.23921    1.49621    0.52589

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
               N                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   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      3.607954    1.540697   22.826017    ( 0.0000,  0.0000,  0.0000)
  73 N      2.706862    1.402818   24.777728    ( 0.0000,  0.0000,  0.0000)
  74 O      2.778616    2.370156   26.921743    ( 0.0000,  0.0000,  0.0000)
  75 N      2.719458    1.793680   25.866427    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:14:01  -3.00   +inf  -538.750084    3      1      
iter:   2  18:17:52  -2.27  -2.32  -554.926050    3      1      
iter:   3  18:21:33  -2.60  -1.53  -538.612780    4      1      
iter:   4  18:25:13  -3.35  -2.59  -538.525386    3      1      
iter:   5  18:28:53  -3.75  -2.91  -538.507446    3      1      
iter:   6  18:32:32  -3.85  -2.99  -538.489815    3      1      
iter:   7  18:36:10  -4.20  -2.97  -538.502537    3      1      
iter:   8  18:39:50  -4.11  -3.09  -538.483756    3      1      
iter:   9  18:43:24  -4.68  -3.82  -538.481744    2      1      
iter:  10  18:46:44  -4.78  -3.52  -538.492737    3      1      
iter:  11  18:49:54  -4.75  -3.24  -538.486440    3      1      
iter:  12  18:53:04  -4.56  -3.43  -538.482693    2      1      
iter:  13  18:56:14  -5.33  -4.12  -538.482516    2      1      
iter:  14  18:59:25  -5.76  -4.20  -538.482445    2      1      
iter:  15  19:02:35  -5.82  -4.27  -538.481055    2      1      
iter:  16  19:05:46  -6.47  -4.01  -538.482360    2      1      
iter:  17  19:08:56  -6.68  -4.38  -538.481917    2      1      
iter:  18  19:12:23  -6.98  -4.54  -538.481851    2      1      
iter:  19  19:16:04  -6.94  -4.49  -538.481791    2      1      
iter:  20  19:19:44  -6.91  -4.60  -538.481982    2      1      
iter:  21  19:23:24  -7.33  -4.87  -538.481967    2      1      
iter:  22  19:27:03  -7.75  -4.99  -538.482031    2      1      

Converged after 22 iterations.

Dipole moment: (-54.609402, -38.359466, -0.039397) |e|*Ang

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

Kinetic:       +335.067731
Potential:     -503.102397
External:        +0.000000
XC:            -386.648351
Entropy (-ST):   -1.847951
Local:          +17.124962
--------------------------
Free energy:   -539.406007
Extrapolated:  -538.482031

Fermi level: -5.87252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.92614    0.14021
  0   346     -5.85634    0.10214
  0   347     -5.84288    0.09476
  0   348     -5.83437    0.09017

  1   345     -5.97196    0.32442
  1   346     -5.92390    0.27809
  1   347     -5.87608    0.22617
  1   348     -5.84487    0.19169



Forces in eV/Ang:
  0 O    -0.00495   -0.01246    2.01171
  1 Ru    0.00316   -0.01540   -2.38220
  2 Ru    0.00036   -0.01140    1.47941
  3 O    -1.15832    0.00529   -0.56941
  4 O     1.15684    0.00421   -0.56833
  5 O    -0.00141   -0.02528   -0.18138
  6 O    -0.00013   -0.02142    0.37668
  7 Ru   -0.00091   -0.02761   -0.16951
  8 Ru    0.00170    0.01731    0.20985
  9 O    -0.79483    0.00082    0.08166
 10 O     0.79665    0.00306    0.08344
 11 O    -0.00489   -0.00984   -0.22960
 12 O    -0.00757    0.06218   -0.02839
 13 Ru    0.12546   -0.10621    0.00234
 14 Ru    0.00110   -0.00292   -0.01445
 15 O    -0.00117    0.01445    0.02222
 16 O    -0.00405   -0.00236   -0.00699
 17 O    -0.11099    0.08921    0.03451
 18 O     0.01656    0.03585    0.00947
 19 Ru   -0.23440   -0.00298    0.04024
 20 Ru    0.29884   -0.18054    0.50561
 21 O     0.14652   -0.48639   -0.32685
 22 O     0.07127    0.32862    0.22590
 23 O     0.09227    0.00910   -0.03055
 24 O     0.00154   -0.00565    1.98440
 25 Ru    0.00300    0.02582   -2.41689
 26 Ru    0.00049    0.00337    1.51474
 27 O    -1.21509   -0.00617   -0.59601
 28 O     1.21395   -0.00530   -0.59494
 29 O     0.00091    0.01081   -0.21666
 30 O    -0.00083    0.00580    0.35858
 31 Ru   -0.00067    0.05300   -0.19292
 32 Ru   -0.00250   -0.06000    0.31096
 33 O    -0.84291   -0.00038    0.01160
 34 O     0.84469   -0.00290    0.01289
 35 O    -0.00320   -0.04772   -0.25515
 36 O    -0.02762   -0.02657    0.00596
 37 Ru    0.11135   -0.07348    0.14153
 38 Ru    0.00168    0.00795   -0.01703
 39 O    -0.00497   -0.01219    0.03342
 40 O     0.00244    0.00548    0.00391
 41 O    -0.00978   -0.01622    0.03320
 42 O     0.01866    0.01772   -0.00668
 43 Ru   -0.25150   -0.01440    0.08048
 44 Ru    0.11784   -0.09644   -1.21660
 45 O     0.00925    0.73536   -0.05010
 46 O     0.22649   -0.04286    0.50566
 47 O     0.01932    0.00346   -0.09965
 48 O     0.00130    0.02341    2.00250
 49 Ru   -0.00414   -0.01078   -2.40627
 50 Ru    0.00055    0.00729    1.49148
 51 O    -1.21419    0.00142   -0.59082
 52 O     1.21448    0.00130   -0.59007
 53 O     0.00076    0.01592   -0.21081
 54 O    -0.00079    0.00964    0.36758
 55 Ru    0.00101   -0.01423   -0.20250
 56 Ru   -0.00141    0.00945    0.30464
 57 O    -0.86277   -0.01373    0.02376
 58 O     0.86283   -0.01340    0.01946
 59 O    -0.00328    0.02301   -0.23254
 60 O    -0.03046   -0.02019   -0.05225
 61 Ru    0.01285    0.15721    0.02181
 62 Ru    0.00294    0.00068    0.00150
 63 O     0.00650    0.00179    0.00912
 64 O     0.01022    0.00258    0.01195
 65 O    -0.01210    0.01404    0.05410
 66 O     0.01646   -0.02916   -0.00686
 67 Ru   -0.04521    0.02708    0.09031
 68 Ru    0.11060    0.12689    0.05002
 69 O    -0.14832   -0.24458    0.25276
 70 O     0.21843   -0.23744    0.26661
 71 O     0.02291    0.00631   -0.06550
 72 O     0.03474    0.25335   -1.68849
 73 N    -0.91724   -0.21303    2.79136
 74 O    -0.05373   -0.60352   -0.23807
 75 N     0.17479    0.67564   -1.12328

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
               N                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   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      3.605372    1.541404   22.826149    ( 0.0000,  0.0000,  0.0000)
  73 N      2.705689    1.401770   24.778074    ( 0.0000,  0.0000,  0.0000)
  74 O      2.776945    2.367231   26.914311    ( 0.0000,  0.0000,  0.0000)
  75 N      2.718778    1.800518   25.876701    ( 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  20:35:37  -2.81   +inf  -538.515242    4      1      
iter:   2  20:39:19  -3.38  -3.01  -538.506014    4      1      
iter:   3  20:42:53  -3.45  -2.74  -538.746038    3      1      
iter:   4  20:46:28  -3.48  -2.39  -538.605189    3      1      
iter:   5  20:50:03  -3.41  -2.45  -538.467053    4      1      
iter:   6  20:53:37  -4.18  -3.33  -538.466810    3      1      
iter:   7  20:57:11  -4.60  -3.40  -538.461203    3      1      
iter:   8  21:00:46  -4.69  -3.53  -538.460573    3      1      
iter:   9  21:04:22  -4.24  -3.59  -538.458117    3      1      
iter:  10  21:07:57  -4.68  -3.84  -538.459253    3      1      
iter:  11  21:11:32  -4.85  -4.01  -538.459472    3      1      
iter:  12  21:15:06  -5.52  -4.18  -538.457975    2      1      
iter:  13  21:18:40  -5.68  -3.79  -538.460124    2      1      
iter:  14  21:22:14  -6.13  -4.06  -538.459534    2      1      
iter:  15  21:25:49  -6.32  -4.32  -538.459512    2      1      
iter:  16  21:29:09  -6.54  -4.35  -538.459448    2      1      
iter:  17  21:32:19  -6.89  -4.56  -538.459384    2      1      
iter:  18  21:35:29  -6.88  -4.61  -538.458845    2      1      
iter:  19  21:39:03  -6.77  -4.13  -538.460393    2      1      
iter:  20  21:42:23  -6.78  -4.11  -538.459397    2      1      
iter:  21  21:45:43  -7.45  -4.67  -538.459363    2      1      

Converged after 21 iterations.

Dipole moment: (-54.608220, -38.357973, 0.010696) |e|*Ang

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

Kinetic:       +335.567445
Potential:     -503.439759
External:        +0.000000
XC:            -386.789797
Entropy (-ST):   -1.848104
Local:          +17.126800
--------------------------
Free energy:   -539.383415
Extrapolated:  -538.459363

Fermi level: -5.82855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.88238    0.14032
  0   346     -5.81223    0.10206
  0   347     -5.79892    0.09477
  0   348     -5.79050    0.09022

  1   345     -5.92788    0.32432
  1   346     -5.88004    0.27820
  1   347     -5.83191    0.22595
  1   348     -5.80073    0.19151



Forces in eV/Ang:
  0 O    -0.00493   -0.01193    2.00848
  1 Ru    0.00317   -0.01483   -2.38208
  2 Ru    0.00035   -0.01085    1.47942
  3 O    -1.15822    0.00552   -0.57013
  4 O     1.15674    0.00445   -0.56905
  5 O    -0.00142   -0.02493   -0.18213
  6 O    -0.00013   -0.02128    0.37633
  7 Ru   -0.00091   -0.02723   -0.16971
  8 Ru    0.00171    0.01759    0.20930
  9 O    -0.79477    0.00090    0.08109
 10 O     0.79658    0.00313    0.08287
 11 O    -0.00489   -0.00982   -0.22950
 12 O    -0.00756    0.06229   -0.02872
 13 Ru    0.12535   -0.10512    0.00102
 14 Ru    0.00114   -0.00273   -0.01539
 15 O    -0.00102    0.01457    0.02168
 16 O    -0.00422   -0.00228   -0.00749
 17 O    -0.10985    0.08891    0.03327
 18 O     0.01670    0.03608    0.00998
 19 Ru   -0.23142   -0.00158    0.04070
 20 Ru    0.28641   -0.17856    0.50392
 21 O     0.14611   -0.48395   -0.32354
 22 O     0.07104    0.32793    0.22635
 23 O     0.09265    0.00944   -0.03016
 24 O     0.00154   -0.00627    1.98113
 25 Ru    0.00303    0.02579   -2.41751
 26 Ru    0.00049    0.00274    1.51473
 27 O    -1.21495   -0.00618   -0.59667
 28 O     1.21379   -0.00531   -0.59560
 29 O     0.00090    0.01035   -0.21720
 30 O    -0.00083    0.00565    0.35825
 31 Ru   -0.00066    0.05295   -0.19327
 32 Ru   -0.00248   -0.06024    0.31035
 33 O    -0.84287   -0.00038    0.01093
 34 O     0.84464   -0.00290    0.01223
 35 O    -0.00318   -0.04773   -0.25504
 36 O    -0.02753   -0.02641    0.00564
 37 Ru    0.11099   -0.07438    0.14047
 38 Ru    0.00165    0.00775   -0.01806
 39 O    -0.00487   -0.01217    0.03284
 40 O     0.00236    0.00547    0.00341
 41 O    -0.00965   -0.01659    0.03235
 42 O     0.01848    0.01728   -0.00626
 43 Ru   -0.24878   -0.01605    0.08056
 44 Ru    0.11696   -0.09724   -1.21214
 45 O     0.00970    0.73416   -0.04873
 46 O     0.22535   -0.04143    0.50504
 47 O     0.01940    0.00281   -0.09429
 48 O     0.00130    0.02346    1.99932
 49 Ru   -0.00413   -0.01132   -2.40610
 50 Ru    0.00055    0.00737    1.49137
 51 O    -1.21410    0.00118   -0.59155
 52 O     1.21439    0.00106   -0.59080
 53 O     0.00076    0.01599   -0.21131
 54 O    -0.00079    0.00964    0.36757
 55 Ru    0.00100   -0.01458   -0.20265
 56 Ru   -0.00143    0.00947    0.30422
 57 O    -0.86272   -0.01383    0.02319
 58 O     0.86279   -0.01349    0.01890
 59 O    -0.00327    0.02299   -0.23238
 60 O    -0.03043   -0.02068   -0.05255
 61 Ru    0.01288    0.15726    0.02048
 62 Ru    0.00291    0.00068    0.00046
 63 O     0.00659    0.00170    0.00853
 64 O     0.01002    0.00248    0.01129
 65 O    -0.01204    0.01409    0.05332
 66 O     0.01630   -0.02887   -0.00642
 67 Ru   -0.04474    0.02766    0.08754
 68 Ru    0.10957    0.12774    0.05465
 69 O    -0.14809   -0.24486    0.25471
 70 O     0.21792   -0.23775    0.26863
 71 O     0.02284    0.00633   -0.06228
 72 O     0.04017    0.25003   -1.67339
 73 N    -0.88514    0.15372    3.70163
 74 O     0.01320    0.07919    0.99868
 75 N     0.07618   -0.39801   -3.31679

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
               N                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   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      3.603881    1.542474   22.830739    ( 0.0000,  0.0000,  0.0000)
  73 N      2.705281    1.382080   24.777232    ( 0.0000,  0.0000,  0.0000)
  74 O      2.773263    2.365593   26.909538    ( 0.0000,  0.0000,  0.0000)
  75 N      2.715271    1.792133   25.884225    ( 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  22:56:29  -2.77   +inf  -538.459562    4      1      
iter:   2  22:59:46  -3.12  -2.76  -539.387769    3      1      
iter:   3  23:03:03  -3.25  -2.13  -538.812313    3      1      
iter:   4  23:06:19  -3.51  -2.24  -538.442006    3      1      
iter:   5  23:09:35  -3.85  -2.85  -538.427586    3      1      
iter:   6  23:12:51  -3.94  -3.21  -538.420526    2      1      
iter:   7  23:16:07  -4.08  -3.28  -538.414324    2      1      
iter:   8  23:19:23  -4.53  -3.62  -538.415915    3      1      
iter:   9  23:22:39  -4.94  -3.49  -538.410655    3      1      
iter:  10  23:25:56  -5.10  -3.45  -538.414513    3      1      
iter:  11  23:29:13  -5.16  -3.45  -538.413524    3      1      
iter:  12  23:32:25  -5.11  -3.69  -538.410098    3      1      
iter:  13  23:35:23  -5.03  -3.95  -538.409894    3      1      
iter:  14  23:38:22  -5.45  -3.90  -538.410725    2      1      
iter:  15  23:41:20  -5.63  -4.26  -538.409755    2      1      
iter:  16  23:44:19  -5.79  -3.88  -538.411278    2      1      
iter:  17  23:47:17  -5.92  -4.01  -538.410899    3      1      
iter:  18  23:50:14  -6.10  -4.06  -538.410426    2      1      
iter:  19  23:53:13  -6.27  -4.28  -538.410543    2      1      
iter:  20  23:56:32  -6.46  -4.40  -538.410942    2      1      
iter:  21  23:59:52  -6.99  -4.72  -538.410529    2      1      
iter:  22  00:03:12  -7.10  -4.44  -538.410984    2      1      
iter:  23  00:06:32  -7.28  -4.61  -538.410810    2      1      
iter:  24  00:09:52  -7.49  -4.59  -538.410749    2      1      

Converged after 24 iterations.

Dipole moment: (-54.608485, -38.366171, 0.028374) |e|*Ang

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

Kinetic:       +334.789719
Potential:     -502.804871
External:        +0.000000
XC:            -386.599789
Entropy (-ST):   -1.848571
Local:          +17.128476
--------------------------
Free energy:   -539.335035
Extrapolated:  -538.410749

Fermi level: -5.81240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.86629    0.14035
  0   346     -5.79598    0.10201
  0   347     -5.78271    0.09474
  0   348     -5.77422    0.09015

  1   345     -5.91188    0.32446
  1   346     -5.86393    0.27824
  1   347     -5.81590    0.22611
  1   348     -5.78461    0.19154



Forces in eV/Ang:
  0 O    -0.00493   -0.01190    2.00935
  1 Ru    0.00318   -0.01425   -2.37932
  2 Ru    0.00036   -0.01076    1.48238
  3 O    -1.15842    0.00573   -0.56887
  4 O     1.15694    0.00466   -0.56779
  5 O    -0.00140   -0.02482   -0.18196
  6 O    -0.00013   -0.02126    0.37686
  7 Ru   -0.00090   -0.02688   -0.16956
  8 Ru    0.00168    0.01761    0.20956
  9 O    -0.79491    0.00101    0.08169
 10 O     0.79673    0.00324    0.08347
 11 O    -0.00487   -0.00980   -0.22967
 12 O    -0.00749    0.06250   -0.02847
 13 Ru    0.12454   -0.10418    0.00282
 14 Ru    0.00106   -0.00258   -0.01428
 15 O    -0.00142    0.01441    0.02194
 16 O    -0.00379   -0.00235   -0.00713
 17 O    -0.11002    0.09098    0.03366
 18 O     0.01621    0.03611    0.00941
 19 Ru   -0.23118   -0.00122    0.03907
 20 Ru    0.31703   -0.18284    0.61334
 21 O     0.14064   -0.47417   -0.32062
 22 O     0.07301    0.32529    0.22095
 23 O     0.08931    0.00912   -0.04120
 24 O     0.00153   -0.00666    1.98206
 25 Ru    0.00300    0.02537   -2.41479
 26 Ru    0.00048    0.00230    1.51756
 27 O    -1.21511   -0.00635   -0.59538
 28 O     1.21397   -0.00549   -0.59432
 29 O     0.00092    0.00998   -0.21704
 30 O    -0.00082    0.00554    0.35896
 31 Ru   -0.00068    0.05267   -0.19316
 32 Ru   -0.00252   -0.06041    0.31076
 33 O    -0.84302   -0.00048    0.01151
 34 O     0.84479   -0.00296    0.01280
 35 O    -0.00318   -0.04777   -0.25523
 36 O    -0.02746   -0.02654    0.00608
 37 Ru    0.11080   -0.07628    0.14269
 38 Ru    0.00173    0.00730   -0.01753
 39 O    -0.00541   -0.01205    0.03308
 40 O     0.00281    0.00555    0.00377
 41 O    -0.00977   -0.01616    0.03303
 42 O     0.01834    0.01703   -0.00668
 43 Ru   -0.24786   -0.01654    0.07781
 44 Ru    0.11594   -0.10048   -1.22113
 45 O     0.00796    0.72791   -0.04986
 46 O     0.22481   -0.03801    0.49895
 47 O     0.01864    0.00377   -0.10181
 48 O     0.00131    0.02381    2.00036
 49 Ru   -0.00412   -0.01147   -2.40289
 50 Ru    0.00055    0.00774    1.49413
 51 O    -1.21431    0.00112   -0.59036
 52 O     1.21461    0.00101   -0.58961
 53 O     0.00075    0.01627   -0.21108
 54 O    -0.00079    0.00974    0.36838
 55 Ru    0.00099   -0.01467   -0.20236
 56 Ru   -0.00142    0.00969    0.30466
 57 O    -0.86286   -0.01386    0.02386
 58 O     0.86295   -0.01354    0.01958
 59 O    -0.00327    0.02302   -0.23258
 60 O    -0.03025   -0.02062   -0.05228
 61 Ru    0.01275    0.15728    0.02170
 62 Ru    0.00297    0.00095    0.00100
 63 O     0.00639    0.00170    0.00891
 64 O     0.01016    0.00248    0.01165
 65 O    -0.01183    0.01362    0.05414
 66 O     0.01615   -0.02849   -0.00666
 67 Ru   -0.04451    0.02820    0.08276
 68 Ru    0.10859    0.12992    0.04755
 69 O    -0.14770   -0.24488    0.24971
 70 O     0.21700   -0.23797    0.26332
 71 O     0.02226    0.00573   -0.07047
 72 O     0.03930    0.27006   -1.80701
 73 N    -0.85996    0.49789    4.62078
 74 O     0.04435    0.41793    1.54378
 75 N     0.02844   -0.98212   -4.79679

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
               N                  
                                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     RuO             
         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      3.600915    1.544674   22.839630    ( 0.0000,  0.0000,  0.0000)
  73 N      2.704208    1.342128   24.775593    ( 0.0000,  0.0000,  0.0000)
  74 O      2.765824    2.361927   26.899544    ( 0.0000,  0.0000,  0.0000)
  75 N      2.708291    1.775744   25.900066    ( 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  00:44:11  -2.16   +inf  -538.672149    4      1      
iter:   2  00:47:09  -2.16  -2.28  -554.382446    3      1      
iter:   3  00:50:07  -2.39  -1.53  -538.631916    3      1      
iter:   4  00:53:05  -2.92  -2.29  -538.599172    4      1      
iter:   5  00:56:06  -3.27  -2.36  -538.336681    3      1      
iter:   6  00:59:26  -3.66  -2.80  -538.285065    3      1      
iter:   7  01:02:46  -3.65  -3.18  -538.274879    3      1      
iter:   8  01:06:05  -3.65  -3.17  -538.278399    2      1      
iter:   9  01:09:25  -4.21  -3.16  -538.269538    2      1      
iter:  10  01:12:45  -4.38  -3.47  -538.265651    3      1      
iter:  11  01:15:59  -4.25  -3.40  -538.272796    3      1      
iter:  12  01:19:14  -4.19  -3.26  -538.265578    3      1      
iter:  13  01:22:30  -4.47  -3.34  -538.261911    3      1      
iter:  14  01:25:46  -4.91  -3.79  -538.262570    2      1      
iter:  15  01:29:02  -5.13  -3.99  -538.261483    2      1      
iter:  16  01:32:39  -5.07  -3.89  -538.260808    3      1      
iter:  17  01:36:09  -5.57  -3.74  -538.267384    2      1      
iter:  18  01:39:40  -5.36  -3.47  -538.261175    2      1      
iter:  19  01:43:12  -5.86  -3.86  -538.261585    2      1      
iter:  20  01:46:44  -6.03  -3.97  -538.261857    2      1      
iter:  21  01:50:15  -6.23  -4.18  -538.261694    2      1      
iter:  22  01:53:48  -6.43  -4.13  -538.261993    2      1      
iter:  23  01:57:00  -6.50  -4.35  -538.263766    2      1      
iter:  24  02:00:09  -6.58  -3.94  -538.261884    2      1      
iter:  25  02:03:18  -6.78  -4.30  -538.262445    2      1      
iter:  26  02:06:27  -7.02  -4.40  -538.262652    2      1      
iter:  27  02:10:06  -7.22  -4.57  -538.262529    2      1      
iter:  28  02:13:46  -7.40  -4.83  -538.262568    2      1      

Converged after 28 iterations.

Dipole moment: (-54.607678, -38.386772, 0.064383) |e|*Ang

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

Kinetic:       +333.395552
Potential:     -501.619581
External:        +0.000000
XC:            -386.245740
Entropy (-ST):   -1.848798
Local:          +17.131600
--------------------------
Free energy:   -539.186967
Extrapolated:  -538.262568

Fermi level: -5.78017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.83424    0.14044
  0   346     -5.76402    0.10216
  0   347     -5.75039    0.09469
  0   348     -5.74161    0.08995

  1   345     -5.87956    0.32439
  1   346     -5.83177    0.27832
  1   347     -5.78387    0.22633
  1   348     -5.75272    0.19191



Forces in eV/Ang:
  0 O    -0.00490   -0.01242    2.00966
  1 Ru    0.00316   -0.01497   -2.37786
  2 Ru    0.00036   -0.01129    1.48022
  3 O    -1.15751    0.00535   -0.56973
  4 O     1.15602    0.00427   -0.56865
  5 O    -0.00134   -0.02523   -0.18203
  6 O    -0.00015   -0.02141    0.37699
  7 Ru   -0.00087   -0.02735   -0.16941
  8 Ru    0.00155    0.01719    0.20987
  9 O    -0.79454    0.00085    0.08165
 10 O     0.79634    0.00309    0.08340
 11 O    -0.00480   -0.00983   -0.22957
 12 O    -0.00739    0.06265   -0.02790
 13 Ru    0.12302   -0.10437    0.00527
 14 Ru    0.00101   -0.00285   -0.01246
 15 O    -0.00163    0.01406    0.02214
 16 O    -0.00350   -0.00253   -0.00662
 17 O    -0.11037    0.09467    0.03517
 18 O     0.01589    0.03551    0.00738
 19 Ru   -0.22777   -0.00138    0.05479
 20 Ru    0.36345   -0.18945    0.82162
 21 O     0.12954   -0.45919   -0.30626
 22 O     0.07706    0.32092    0.22358
 23 O     0.08737    0.00872   -0.05057
 24 O     0.00152   -0.00593    1.98227
 25 Ru    0.00291    0.02563   -2.41265
 26 Ru    0.00048    0.00308    1.51550
 27 O    -1.21423   -0.00616   -0.59629
 28 O     1.21311   -0.00530   -0.59524
 29 O     0.00097    0.01044   -0.21713
 30 O    -0.00081    0.00574    0.35886
 31 Ru   -0.00070    0.05275   -0.19284
 32 Ru   -0.00260   -0.05984    0.31075
 33 O    -0.84263   -0.00045    0.01160
 34 O     0.84441   -0.00288    0.01285
 35 O    -0.00316   -0.04765   -0.25529
 36 O    -0.02726   -0.02665    0.00668
 37 Ru    0.11046   -0.07841    0.14579
 38 Ru    0.00185    0.00763   -0.01674
 39 O    -0.00585   -0.01185    0.03321
 40 O     0.00313    0.00574    0.00421
 41 O    -0.00980   -0.01502    0.03306
 42 O     0.01804    0.01784   -0.00817
 43 Ru   -0.24387   -0.01709    0.09013
 44 Ru    0.11436   -0.10632   -1.22080
 45 O     0.00425    0.71865   -0.04239
 46 O     0.22378   -0.03260    0.50047
 47 O     0.01810    0.00520   -0.10251
 48 O     0.00132    0.02361    2.00048
 49 Ru   -0.00410   -0.01100   -2.40178
 50 Ru    0.00055    0.00747    1.49222
 51 O    -1.21333    0.00133   -0.59121
 52 O     1.21363    0.00123   -0.59047
 53 O     0.00074    0.01619   -0.21127
 54 O    -0.00078    0.00971    0.36793
 55 Ru    0.00097   -0.01430   -0.20227
 56 Ru   -0.00143    0.00958    0.30449
 57 O    -0.86249   -0.01375    0.02370
 58 O     0.86261   -0.01347    0.01945
 59 O    -0.00327    0.02299   -0.23269
 60 O    -0.02978   -0.02043   -0.05206
 61 Ru    0.01246    0.15802    0.02316
 62 Ru    0.00307    0.00079    0.00186
 63 O     0.00645    0.00174    0.00945
 64 O     0.00997    0.00255    0.01220
 65 O    -0.01123    0.01251    0.05549
 66 O     0.01578   -0.02825   -0.00797
 67 Ru   -0.04375    0.02942    0.09310
 68 Ru    0.10685    0.13422    0.04992
 69 O    -0.14715   -0.24439    0.25338
 70 O     0.21519   -0.23786    0.26662
 71 O     0.02217    0.00476   -0.07325
 72 O    -0.00480    0.29430   -1.99190
 73 N    -0.85276    1.01863    6.12415
 74 O     0.11176    1.11916    2.67839
 75 N    -0.05585   -2.33160   -7.48179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
               N                  
                                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     RuO             
         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      3.597332    1.547265   22.842551    ( 0.0000,  0.0000,  0.0000)
  73 N      2.698180    1.302621   24.777281    ( 0.0000,  0.0000,  0.0000)
  74 O      2.759174    2.356768   26.891490    ( 0.0000,  0.0000,  0.0000)
  75 N      2.703109    1.761391   25.916218    ( 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  02:57:48  -2.25   +inf  -538.575283    4      1      
iter:   2  03:01:28  -2.05  -2.23  -561.506296    3      1      
iter:   3  03:05:08  -2.34  -1.46  -538.211401    4      1      
iter:   4  03:08:47  -3.20  -2.61  -538.205590    3      1      
iter:   5  03:12:28  -3.39  -2.63  -538.142440    3      1      
iter:   6  03:16:07  -3.58  -2.77  -538.103309    3      1      
iter:   7  03:19:46  -3.76  -3.22  -538.108503    3      1      
iter:   8  03:23:13  -3.76  -3.24  -538.096755    3      1      
iter:   9  03:26:46  -4.28  -3.56  -538.093082    3      1      
iter:  10  03:30:20  -4.46  -3.26  -538.111371    3      1      
iter:  11  03:33:51  -4.49  -3.05  -538.097534    3      1      
iter:  12  03:37:24  -4.22  -3.37  -538.093180    3      1      
iter:  13  03:40:55  -4.47  -3.39  -538.091129    3      1      
iter:  14  03:44:28  -4.91  -3.85  -538.091428    2      1      
iter:  15  03:48:00  -5.05  -4.00  -538.088850    2      1      
iter:  16  03:51:32  -5.63  -3.47  -538.091101    2      1      
iter:  17  03:55:05  -5.45  -4.09  -538.090492    2      1      
iter:  18  03:58:38  -5.47  -4.14  -538.090169    2      1      
iter:  19  04:02:12  -5.74  -4.00  -538.090211    2      1      
iter:  20  04:05:44  -5.97  -3.93  -538.090871    2      1      
iter:  21  04:09:00  -6.45  -4.43  -538.090740    2      1      
iter:  22  04:12:09  -6.45  -4.41  -538.091339    2      1      
iter:  23  04:15:19  -7.20  -4.49  -538.091109    2      1      
iter:  24  04:18:28  -6.99  -4.73  -538.091073    2      1      
iter:  25  04:21:37  -7.08  -4.75  -538.091079    2      1      
iter:  26  04:24:46  -7.44  -4.83  -538.091085    2      1      

Converged after 26 iterations.

Dipole moment: (-54.606859, -38.421152, 0.107366) |e|*Ang

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

Kinetic:       +332.844838
Potential:     -501.101520
External:        +0.000000
XC:            -386.053165
Entropy (-ST):   -1.849348
Local:          +17.143435
--------------------------
Free energy:   -539.015759
Extrapolated:  -538.091085

Fermi level: -5.74186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.79611    0.14053
  0   346     -5.72541    0.10199
  0   347     -5.71196    0.09462
  0   348     -5.70325    0.08992

  1   345     -5.84114    0.32429
  1   346     -5.79360    0.27847
  1   347     -5.74548    0.22625
  1   348     -5.71416    0.19164



Forces in eV/Ang:
  0 O    -0.00486   -0.01253    2.00776
  1 Ru    0.00315   -0.01561   -2.37426
  2 Ru    0.00036   -0.01141    1.48187
  3 O    -1.15817    0.00505   -0.56937
  4 O     1.15667    0.00396   -0.56830
  5 O    -0.00133   -0.02531   -0.18247
  6 O    -0.00016   -0.02142    0.37848
  7 Ru   -0.00086   -0.02776   -0.16868
  8 Ru    0.00149    0.01710    0.21104
  9 O    -0.79506    0.00073    0.08214
 10 O     0.79686    0.00298    0.08388
 11 O    -0.00476   -0.00983   -0.22944
 12 O    -0.00733    0.06284   -0.02822
 13 Ru    0.12200   -0.10153    0.00367
 14 Ru    0.00102   -0.00262   -0.01327
 15 O    -0.00194    0.01377    0.02147
 16 O    -0.00319   -0.00280   -0.00718
 17 O    -0.11075    0.09686    0.03362
 18 O     0.01568    0.03550    0.00719
 19 Ru   -0.22496   -0.00021    0.05822
 20 Ru    0.37151   -0.18927    0.87305
 21 O     0.12376   -0.44885   -0.29696
 22 O     0.07982    0.31909    0.22400
 23 O     0.08602    0.00943   -0.05347
 24 O     0.00151   -0.00531    1.98016
 25 Ru    0.00287    0.02621   -2.40892
 26 Ru    0.00048    0.00375    1.51727
 27 O    -1.21487   -0.00591   -0.59594
 28 O     1.21375   -0.00506   -0.59490
 29 O     0.00098    0.01080   -0.21733
 30 O    -0.00081    0.00591    0.35999
 31 Ru   -0.00071    0.05305   -0.19207
 32 Ru   -0.00262   -0.05940    0.31172
 33 O    -0.84315   -0.00040    0.01213
 34 O     0.84492   -0.00278    0.01337
 35 O    -0.00313   -0.04758   -0.25529
 36 O    -0.02699   -0.02648    0.00676
 37 Ru    0.10994   -0.08212    0.14510
 38 Ru    0.00192    0.00719   -0.01836
 39 O    -0.00634   -0.01157    0.03244
 40 O     0.00355    0.00603    0.00364
 41 O    -0.00981   -0.01460    0.03154
 42 O     0.01781    0.01785   -0.00822
 43 Ru   -0.24081   -0.01873    0.09380
 44 Ru    0.11267   -0.10927   -1.21681
 45 O     0.00440    0.71463   -0.03998
 46 O     0.22289   -0.02926    0.49958
 47 O     0.01790    0.00460   -0.10092
 48 O     0.00133    0.02310    1.99844
 49 Ru   -0.00407   -0.01095   -2.39892
 50 Ru    0.00056    0.00690    1.49404
 51 O    -1.21392    0.00140   -0.59083
 52 O     1.21422    0.00130   -0.59009
 53 O     0.00072    0.01585   -0.21149
 54 O    -0.00080    0.00958    0.36900
 55 Ru    0.00095   -0.01423   -0.20169
 56 Ru   -0.00143    0.00945    0.30546
 57 O    -0.86302   -0.01374    0.02409
 58 O     0.86319   -0.01348    0.01989
 59 O    -0.00325    0.02297   -0.23273
 60 O    -0.02948   -0.02095   -0.05204
 61 Ru    0.01226    0.15821    0.02149
 62 Ru    0.00311    0.00093    0.00031
 63 O     0.00624    0.00175    0.00909
 64 O     0.01002    0.00256    0.01177
 65 O    -0.01085    0.01179    0.05445
 66 O     0.01549   -0.02794   -0.00781
 67 Ru   -0.04293    0.03062    0.09118
 68 Ru    0.10497    0.13526    0.05269
 69 O    -0.14771   -0.24468    0.25294
 70 O     0.21514   -0.23854    0.26613
 71 O     0.02160    0.00451   -0.07485
 72 O    -0.05975    0.31295   -1.96550
 73 N    -0.76839    1.56708    7.12502
 74 O     0.19236    1.93376    3.93283
 75 N    -0.14049   -3.74156   -9.78614

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
               N                  
                                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     RuO             
         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      3.592610    1.550717   22.838163    ( 0.0000,  0.0000,  0.0000)
  73 N      2.685184    1.265360   24.783815    ( 0.0000,  0.0000,  0.0000)
  74 O      2.754012    2.353424   26.892738    ( 0.0000,  0.0000,  0.0000)
  75 N      2.700449    1.744954   25.928151    ( 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  04:51:39  -2.43   +inf  -538.132753    4      1      
iter:   2  04:55:19  -2.57  -2.53  -544.693064    3      1      
iter:   3  04:58:49  -2.89  -1.71  -538.069533    3      1      
iter:   4  05:02:12  -3.58  -2.96  -538.058705    3      1      
iter:   5  05:05:45  -4.00  -3.14  -538.053570    3      1      
iter:   6  05:09:17  -4.11  -3.15  -538.040857    3      1      
iter:   7  05:12:50  -4.21  -3.34  -538.049867    3      1      
iter:   8  05:16:18  -4.15  -3.21  -538.039110    3      1      
iter:   9  05:19:52  -4.35  -3.56  -538.033644    3      1      
iter:  10  05:23:27  -4.79  -3.39  -538.041108    3      1      
iter:  11  05:27:01  -4.82  -3.41  -538.036504    3      1      
iter:  12  05:30:40  -5.35  -3.71  -538.034601    3      1      
iter:  13  05:34:09  -5.44  -3.89  -538.034784    2      1      
iter:  14  05:37:19  -5.38  -4.05  -538.035330    3      1      
iter:  15  05:40:29  -5.43  -4.17  -538.034915    3      1      
iter:  16  05:43:39  -5.83  -4.34  -538.035383    2      1      
iter:  17  05:46:48  -6.19  -4.45  -538.034822    2      1      
iter:  18  05:49:58  -6.57  -4.30  -538.034459    2      1      
iter:  19  05:53:07  -6.81  -4.14  -538.035073    2      1      
iter:  20  05:56:17  -7.16  -4.60  -538.034789    2      1      
iter:  21  05:59:45  -6.94  -4.48  -538.035168    2      1      
iter:  22  06:03:28  -7.05  -4.65  -538.034961    2      1      
iter:  23  06:07:11  -7.57  -4.80  -538.035200    2      1      

Converged after 23 iterations.

Dipole moment: (-54.604394, -38.466742, 0.118431) |e|*Ang

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

Kinetic:       +332.259812
Potential:     -500.650266
External:        +0.000000
XC:            -385.843985
Entropy (-ST):   -1.848780
Local:          +17.123629
--------------------------
Free energy:   -538.959590
Extrapolated:  -538.035200

Fermi level: -5.73209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.78676    0.14075
  0   346     -5.71595    0.10217
  0   347     -5.70234    0.09470
  0   348     -5.69347    0.08992

  1   345     -5.83056    0.32357
  1   346     -5.78405    0.27869
  1   347     -5.73518    0.22566
  1   348     -5.70465    0.19193



Forces in eV/Ang:
  0 O    -0.00481   -0.01270    2.00759
  1 Ru    0.00311   -0.01567   -2.37484
  2 Ru    0.00035   -0.01156    1.48128
  3 O    -1.15789    0.00505   -0.56942
  4 O     1.15639    0.00397   -0.56836
  5 O    -0.00129   -0.02540   -0.18332
  6 O    -0.00017   -0.02146    0.37830
  7 Ru   -0.00087   -0.02783   -0.16875
  8 Ru    0.00143    0.01704    0.21067
  9 O    -0.79484    0.00075    0.08194
 10 O     0.79663    0.00298    0.08366
 11 O    -0.00473   -0.00976   -0.22956
 12 O    -0.00730    0.06291   -0.02763
 13 Ru    0.12133   -0.09961    0.00203
 14 Ru    0.00086   -0.00244   -0.01183
 15 O    -0.00193    0.01368    0.02204
 16 O    -0.00324   -0.00289   -0.00656
 17 O    -0.11215    0.09824    0.03151
 18 O     0.01573    0.03567    0.00700
 19 Ru   -0.22310    0.00096    0.06164
 20 Ru    0.33929   -0.18479    0.74560
 21 O     0.12261   -0.44469   -0.29492
 22 O     0.08116    0.31947    0.22184
 23 O     0.08476    0.00938   -0.05483
 24 O     0.00150   -0.00530    1.97990
 25 Ru    0.00282    0.02616   -2.40922
 26 Ru    0.00048    0.00377    1.51669
 27 O    -1.21458   -0.00592   -0.59597
 28 O     1.21347   -0.00508   -0.59494
 29 O     0.00099    0.01068   -0.21768
 30 O    -0.00081    0.00597    0.35980
 31 Ru   -0.00074    0.05306   -0.19205
 32 Ru   -0.00263   -0.05916    0.31150
 33 O    -0.84295   -0.00045    0.01200
 34 O     0.84472   -0.00278    0.01322
 35 O    -0.00310   -0.04761   -0.25554
 36 O    -0.02689   -0.02558    0.00741
 37 Ru    0.10983   -0.08451    0.14475
 38 Ru    0.00183    0.00710   -0.01722
 39 O    -0.00659   -0.01139    0.03294
 40 O     0.00375    0.00622    0.00421
 41 O    -0.00985   -0.01459    0.03360
 42 O     0.01776    0.01766   -0.00826
 43 Ru   -0.23971   -0.01969    0.09809
 44 Ru    0.11197   -0.10605   -1.21846
 45 O     0.00949    0.71766   -0.04838
 46 O     0.22096   -0.02780    0.49181
 47 O     0.01758    0.00494   -0.10204
 48 O     0.00132    0.02328    1.99825
 49 Ru   -0.00401   -0.01083   -2.39933
 50 Ru    0.00056    0.00704    1.49347
 51 O    -1.21364    0.00142   -0.59087
 52 O     1.21394    0.00133   -0.59013
 53 O     0.00072    0.01603   -0.21185
 54 O    -0.00079    0.00958    0.36869
 55 Ru    0.00091   -0.01421   -0.20176
 56 Ru   -0.00143    0.00940    0.30512
 57 O    -0.86282   -0.01376    0.02396
 58 O     0.86302   -0.01351    0.01982
 59 O    -0.00322    0.02296   -0.23302
 60 O    -0.02924   -0.02225   -0.05145
 61 Ru    0.01216    0.15850    0.02231
 62 Ru    0.00299    0.00081    0.00133
 63 O     0.00632    0.00166    0.00988
 64 O     0.00980    0.00247    0.01249
 65 O    -0.01048    0.01112    0.05655
 66 O     0.01537   -0.02771   -0.00798
 67 Ru   -0.04260    0.03052    0.09654
 68 Ru    0.10348    0.13012    0.05166
 69 O    -0.14776   -0.24486    0.25231
 70 O     0.21542   -0.23904    0.26516
 71 O     0.02141    0.00433   -0.07644
 72 O    -0.10480    0.30360   -1.75835
 73 N    -0.63213    1.95399    7.66344
 74 O     0.23679    2.09870    4.06186
 75 N    -0.26907   -4.28103  -10.53223

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
               N                  
                                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     RuO             
         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      3.587436    1.554603   22.829115    ( 0.0000,  0.0000,  0.0000)
  73 N      2.667707    1.231136   24.794920    ( 0.0000,  0.0000,  0.0000)
  74 O      2.750101    2.348104   26.894868    ( 0.0000,  0.0000,  0.0000)
  75 N      2.699240    1.731074   25.941581    ( 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  07:00:15  -2.45   +inf  -538.045950    3      1      
iter:   2  07:03:39  -2.78  -2.63  -541.363204    3      1      
iter:   3  07:07:02  -3.11  -1.86  -538.003901    3      1      
iter:   4  07:10:26  -3.56  -3.03  -538.012247    3      1      
iter:   5  07:13:49  -3.97  -2.93  -537.994733    3      1      
iter:   6  07:17:13  -4.13  -3.37  -537.988201    2      1      
iter:   7  07:20:39  -4.27  -3.42  -537.993084    2      1      
iter:   8  07:24:03  -4.58  -3.49  -537.991233    3      1      
iter:   9  07:27:26  -4.94  -3.55  -537.987057    2      1      
iter:  10  07:30:49  -5.04  -3.66  -537.988137    3      1      
iter:  11  07:34:13  -4.72  -3.86  -537.991878    3      1      
iter:  12  07:37:37  -4.84  -3.43  -537.987602    3      1      
iter:  13  07:41:00  -5.31  -4.06  -537.986896    2      1      
iter:  14  07:44:25  -5.81  -4.05  -537.987816    2      1      
iter:  15  07:47:49  -6.10  -4.25  -537.987446    2      1      
iter:  16  07:51:12  -5.79  -4.32  -537.986934    2      1      
iter:  17  07:54:35  -6.07  -4.10  -537.987770    2      1      
iter:  18  07:57:58  -6.36  -4.34  -537.987325    2      1      
iter:  19  08:01:22  -6.80  -4.57  -537.987130    2      1      
iter:  20  08:04:46  -6.99  -4.42  -537.987428    2      1      
iter:  21  08:08:10  -7.03  -4.57  -537.987639    2      1      
iter:  22  08:11:34  -7.11  -4.61  -537.987347    2      1      
iter:  23  08:14:57  -7.41  -4.84  -537.987578    2      1      

Converged after 23 iterations.

Dipole moment: (-54.601460, -38.521389, 0.141568) |e|*Ang

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

Kinetic:       +332.579527
Potential:     -500.926369
External:        +0.000000
XC:            -385.832911
Entropy (-ST):   -1.847994
Local:          +17.116173
--------------------------
Free energy:   -538.911575
Extrapolated:  -537.987578

Fermi level: -5.71142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.76653    0.14098
  0   346     -5.69519    0.10211
  0   347     -5.68173    0.09474
  0   348     -5.67306    0.09006

  1   345     -5.80911    0.32289
  1   346     -5.76361    0.27894
  1   347     -5.71384    0.22492
  1   348     -5.68381    0.19174



Forces in eV/Ang:
  0 O    -0.00476   -0.01266    2.00709
  1 Ru    0.00308   -0.01569   -2.37330
  2 Ru    0.00035   -0.01151    1.48231
  3 O    -1.15773    0.00504   -0.56950
  4 O     1.15622    0.00397   -0.56846
  5 O    -0.00126   -0.02539   -0.18365
  6 O    -0.00017   -0.02143    0.37843
  7 Ru   -0.00087   -0.02792   -0.16906
  8 Ru    0.00140    0.01697    0.21061
  9 O    -0.79486    0.00082    0.08196
 10 O     0.79664    0.00303    0.08368
 11 O    -0.00471   -0.00983   -0.22968
 12 O    -0.00733    0.06288   -0.02780
 13 Ru    0.12108   -0.09654   -0.00253
 14 Ru    0.00076   -0.00260   -0.01192
 15 O    -0.00183    0.01373    0.02216
 16 O    -0.00338   -0.00291   -0.00648
 17 O    -0.11376    0.09830    0.02841
 18 O     0.01586    0.03525    0.00786
 19 Ru   -0.22163    0.00285    0.05861
 20 Ru    0.27651   -0.17813    0.48810
 21 O     0.12516   -0.44396   -0.29491
 22 O     0.08135    0.32169    0.21976
 23 O     0.08343    0.00847   -0.05202
 24 O     0.00148   -0.00537    1.97922
 25 Ru    0.00279    0.02631   -2.40778
 26 Ru    0.00048    0.00374    1.51762
 27 O    -1.21439   -0.00592   -0.59607
 28 O     1.21326   -0.00508   -0.59506
 29 O     0.00098    0.01050   -0.21730
 30 O    -0.00080    0.00599    0.35981
 31 Ru   -0.00075    0.05305   -0.19243
 32 Ru   -0.00262   -0.05901    0.31148
 33 O    -0.84299   -0.00057    0.01198
 34 O     0.84476   -0.00286    0.01320
 35 O    -0.00305   -0.04765   -0.25581
 36 O    -0.02686   -0.02460    0.00737
 37 Ru    0.10980   -0.08803    0.14149
 38 Ru    0.00173    0.00684   -0.01773
 39 O    -0.00670   -0.01151    0.03285
 40 O     0.00385    0.00613    0.00412
 41 O    -0.00990   -0.01488    0.03444
 42 O     0.01780    0.01701   -0.00755
 43 Ru   -0.23959   -0.02231    0.09385
 44 Ru    0.11150   -0.09978   -1.22026
 45 O     0.01807    0.72436   -0.05998
 46 O     0.21827   -0.02823    0.48272
 47 O     0.01742    0.00420   -0.10041
 48 O     0.00131    0.02328    1.99761
 49 Ru   -0.00396   -0.01095   -2.39802
 50 Ru    0.00056    0.00701    1.49443
 51 O    -1.21346    0.00141   -0.59097
 52 O     1.21376    0.00132   -0.59025
 53 O     0.00071    0.01616   -0.21142
 54 O    -0.00079    0.00954    0.36879
 55 Ru    0.00089   -0.01415   -0.20222
 56 Ru   -0.00144    0.00958    0.30527
 57 O    -0.86286   -0.01377    0.02391
 58 O     0.86310   -0.01351    0.01982
 59 O    -0.00318    0.02313   -0.23326
 60 O    -0.02910   -0.02384   -0.05136
 61 Ru    0.01213    0.15945    0.02117
 62 Ru    0.00286    0.00119    0.00113
 63 O     0.00638    0.00172    0.01009
 64 O     0.00956    0.00254    0.01261
 65 O    -0.01021    0.01073    0.05762
 66 O     0.01533   -0.02645   -0.00736
 67 Ru   -0.04218    0.03166    0.09329
 68 Ru    0.10190    0.12301    0.04997
 69 O    -0.14840   -0.24494    0.25127
 70 O     0.21665   -0.23935    0.26397
 71 O     0.02130    0.00579   -0.07527
 72 O    -0.11557    0.28047   -1.37346
 73 N    -0.42827    2.39758    7.91310
 74 O     0.31127    2.44188    4.45618
 75 N    -0.45710   -4.92181  -11.33118

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
               N                  
                                  
            O  N                  
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     RuO             
         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      3.581894    1.558752   22.818408    ( 0.0000,  0.0000,  0.0000)
  73 N      2.646920    1.200744   24.810548    ( 0.0000,  0.0000,  0.0000)
  74 O      2.747619    2.342851   26.900137    ( 0.0000,  0.0000,  0.0000)
  75 N      2.698090    1.716266   25.952912    ( 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  08:28:08  -2.48   +inf  -538.063340    3      1      
iter:   2  08:31:31  -3.11  -2.95  -538.083470    4      1      
iter:   3  08:34:55  -3.41  -2.62  -538.418060    3      1      
iter:   4  08:38:19  -3.61  -2.32  -538.053501    3      1      
iter:   5  08:41:41  -3.95  -2.74  -538.020357    3      1      
iter:   6  08:45:05  -4.40  -3.56  -538.019181    2      1      
iter:   7  08:48:30  -4.63  -3.65  -538.015867    2      1      
iter:   8  08:51:54  -4.51  -3.75  -538.017101    2      1      
iter:   9  08:55:17  -4.57  -3.89  -538.018189    3      1      
iter:  10  08:58:39  -5.01  -3.73  -538.015442    2      1      
iter:  11  09:02:02  -5.38  -3.92  -538.016540    2      1      
iter:  12  09:05:27  -5.70  -3.93  -538.016787    2      1      
iter:  13  09:08:52  -6.01  -4.15  -538.016181    2      1      
iter:  14  09:12:14  -6.24  -4.41  -538.016316    2      1      
iter:  15  09:15:37  -6.45  -4.39  -538.016501    2      1      
iter:  16  09:19:01  -6.38  -4.31  -538.014946    2      1      
iter:  17  09:22:24  -6.58  -3.89  -538.016038    2      1      
iter:  18  09:25:48  -6.85  -4.36  -538.015958    2      1      
iter:  19  09:29:12  -7.13  -4.41  -538.015732    2      1      
iter:  20  09:32:36  -7.06  -4.46  -538.015902    2      1      
iter:  21  09:36:00  -7.23  -4.73  -538.016004    2      1      
iter:  22  09:39:25  -7.61  -4.85  -538.015682    2      1      

Converged after 22 iterations.

Dipole moment: (-54.598847, -38.579727, 0.151880) |e|*Ang

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

Kinetic:       +332.987337
Potential:     -501.313590
External:        +0.000000
XC:            -385.874694
Entropy (-ST):   -1.847953
Local:          +17.109241
--------------------------
Free energy:   -538.939658
Extrapolated:  -538.015682

Fermi level: -5.70333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.75919    0.14136
  0   346     -5.68681    0.10196
  0   347     -5.67380    0.09483
  0   348     -5.66561    0.09040

  1   345     -5.80032    0.32227
  1   346     -5.75586    0.27929
  1   347     -5.70475    0.22381
  1   348     -5.67517    0.19115



Forces in eV/Ang:
  0 O    -0.00470   -0.01253    2.00352
  1 Ru    0.00306   -0.01550   -2.37864
  2 Ru    0.00034   -0.01134    1.48318
  3 O    -1.15860    0.00513   -0.57051
  4 O     1.15709    0.00407   -0.56948
  5 O    -0.00123   -0.02528   -0.18438
  6 O    -0.00016   -0.02138    0.37728
  7 Ru   -0.00087   -0.02780   -0.17088
  8 Ru    0.00136    0.01707    0.20838
  9 O    -0.79489    0.00092    0.08063
 10 O     0.79666    0.00313    0.08236
 11 O    -0.00473   -0.00979   -0.22997
 12 O    -0.00736    0.06303   -0.02802
 13 Ru    0.12092   -0.09353   -0.00930
 14 Ru    0.00068   -0.00235   -0.01388
 15 O    -0.00149    0.01388    0.02164
 16 O    -0.00373   -0.00285   -0.00716
 17 O    -0.11526    0.09857    0.02675
 18 O     0.01605    0.03568    0.00965
 19 Ru   -0.22005    0.00493    0.04562
 20 Ru    0.19620   -0.17117    0.14333
 21 O     0.12897   -0.44385   -0.29399
 22 O     0.08135    0.32472    0.21876
 23 O     0.08225    0.00856   -0.04663
 24 O     0.00146   -0.00568    1.97553
 25 Ru    0.00277    0.02632   -2.41329
 26 Ru    0.00048    0.00342    1.51842
 27 O    -1.21523   -0.00595   -0.59702
 28 O     1.21410   -0.00512   -0.59603
 29 O     0.00097    0.01018   -0.21722
 30 O    -0.00080    0.00599    0.35866
 31 Ru   -0.00078    0.05306   -0.19424
 32 Ru   -0.00262   -0.05896    0.30932
 33 O    -0.84304   -0.00068    0.01064
 34 O     0.84481   -0.00294    0.01187
 35 O    -0.00302   -0.04780   -0.25622
 36 O    -0.02692   -0.02354    0.00737
 37 Ru    0.10995   -0.09139    0.13627
 38 Ru    0.00166    0.00650   -0.01957
 39 O    -0.00668   -0.01153    0.03217
 40 O     0.00384    0.00616    0.00333
 41 O    -0.01006   -0.01546    0.03352
 42 O     0.01796    0.01615   -0.00605
 43 Ru   -0.23937   -0.02370    0.08364
 44 Ru    0.11090   -0.09196   -1.21781
 45 O     0.02810    0.73367   -0.07126
 46 O     0.21564   -0.02863    0.47487
 47 O     0.01717    0.00261   -0.09946
 48 O     0.00131    0.02344    1.99402
 49 Ru   -0.00391   -0.01113   -2.40327
 50 Ru    0.00057    0.00716    1.49519
 51 O    -1.21434    0.00134   -0.59196
 52 O     1.21464    0.00125   -0.59124
 53 O     0.00070    0.01629   -0.21132
 54 O    -0.00079    0.00950    0.36771
 55 Ru    0.00084   -0.01431   -0.20413
 56 Ru   -0.00146    0.00968    0.30314
 57 O    -0.86294   -0.01383    0.02264
 58 O     0.86321   -0.01358    0.01860
 59 O    -0.00315    0.02326   -0.23369
 60 O    -0.02909   -0.02567   -0.05141
 61 Ru    0.01218    0.16017    0.01845
 62 Ru    0.00274    0.00127   -0.00068
 63 O     0.00657    0.00160    0.00956
 64 O     0.00919    0.00242    0.01194
 65 O    -0.01004    0.01047    0.05648
 66 O     0.01539   -0.02595   -0.00606
 67 Ru   -0.04179    0.03173    0.08411
 68 Ru    0.10014    0.11373    0.05294
 69 O    -0.14932   -0.24568    0.25006
 70 O     0.21824   -0.24029    0.26256
 71 O     0.02106    0.00712   -0.07426
 72 O    -0.08139    0.26160   -0.86940
 73 N    -0.14771    2.53642    7.95564
 74 O     0.34688    2.47674    4.35790
 75 N    -0.65698   -5.09690  -11.40836

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
               N                  
                                  
            O N                   
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   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      3.576852    1.563069   22.807833    ( 0.0000,  0.0000,  0.0000)
  73 N      2.625193    1.173935   24.830777    ( 0.0000,  0.0000,  0.0000)
  74 O      2.746336    2.336992   26.906297    ( 0.0000,  0.0000,  0.0000)
  75 N      2.696564    1.702900   25.962112    ( 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  10:00:08  -2.46   +inf  -539.326689    3      1      
iter:   2  10:03:32  -1.73  -2.09  -588.148423    37     1      
iter:   3  10:06:55  -2.09  -1.32  -538.585946    36     1      
iter:   4  10:10:19  -2.80  -2.26  -538.165642    4      1      
iter:   5  10:13:44  -3.45  -2.70  -538.110165    3      1      
iter:   6  10:17:08  -3.78  -3.17  -538.105036    3      1      
iter:   7  10:20:30  -4.25  -3.33  -538.097777    3      1      
iter:   8  10:23:53  -4.57  -3.30  -538.097237    3      1      
iter:   9  10:27:17  -4.70  -3.45  -538.100401    3      1      
iter:  10  10:30:40  -4.72  -3.48  -538.096327    2      1      
iter:  11  10:34:02  -4.89  -3.21  -538.096959    3      1      
iter:  12  10:37:25  -5.18  -3.71  -538.098201    3      1      
iter:  13  10:40:51  -5.24  -3.65  -538.095107    3      1      
iter:  14  10:44:14  -5.57  -4.12  -538.094572    3      1      
iter:  15  10:47:37  -5.98  -3.96  -538.095792    2      1      
iter:  16  10:51:03  -6.33  -4.16  -538.095405    2      1      
iter:  17  10:54:43  -6.38  -4.21  -538.095012    2      1      
iter:  18  10:58:24  -6.29  -4.12  -538.095265    2      1      
iter:  19  11:02:04  -6.49  -4.46  -538.095183    2      1      
iter:  20  11:05:45  -6.84  -4.59  -538.094921    2      1      
iter:  21  11:09:27  -7.29  -4.35  -538.095721    2      1      
iter:  22  11:13:10  -7.41  -4.38  -538.095231    2      1      

Converged after 22 iterations.

Dipole moment: (-54.595895, -38.635668, 0.153841) |e|*Ang

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

Kinetic:       +333.601152
Potential:     -501.849680
External:        +0.000000
XC:            -386.016517
Entropy (-ST):   -1.846254
Local:          +17.092942
--------------------------
Free energy:   -539.018358
Extrapolated:  -538.095231

Fermi level: -5.70157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.75751    0.14140
  0   346     -5.68535    0.10212
  0   347     -5.67209    0.09485
  0   348     -5.66382    0.09038

  1   345     -5.79766    0.32147
  1   346     -5.75415    0.27934
  1   347     -5.70248    0.22324
  1   348     -5.67368    0.19144



Forces in eV/Ang:
  0 O    -0.00463   -0.01288    2.00342
  1 Ru    0.00303   -0.01641   -2.37696
  2 Ru    0.00033   -0.01174    1.47933
  3 O    -1.15774    0.00480   -0.57178
  4 O     1.15622    0.00374   -0.57076
  5 O    -0.00123   -0.02558   -0.18480
  6 O    -0.00016   -0.02150    0.37865
  7 Ru   -0.00085   -0.02846   -0.16861
  8 Ru    0.00135    0.01686    0.21050
  9 O    -0.79482    0.00079    0.08126
 10 O     0.79657    0.00301    0.08300
 11 O    -0.00466   -0.00984   -0.22931
 12 O    -0.00745    0.06297   -0.02849
 13 Ru    0.12080   -0.09153   -0.01389
 14 Ru    0.00052   -0.00225   -0.01367
 15 O    -0.00107    0.01390    0.02115
 16 O    -0.00417   -0.00289   -0.00760
 17 O    -0.11560    0.09917    0.02035
 18 O     0.01647    0.03544    0.00959
 19 Ru   -0.21849    0.00531    0.04670
 20 Ru    0.12072   -0.16485   -0.16349
 21 O     0.13258   -0.44480   -0.29453
 22 O     0.08097    0.32830    0.21696
 23 O     0.08225    0.00936   -0.03554
 24 O     0.00144   -0.00497    1.97521
 25 Ru    0.00274    0.02686   -2.41107
 26 Ru    0.00048    0.00422    1.51463
 27 O    -1.21440   -0.00578   -0.59831
 28 O     1.21326   -0.00496   -0.59733
 29 O     0.00095    0.01064   -0.21705
 30 O    -0.00079    0.00624    0.35971
 31 Ru   -0.00078    0.05344   -0.19183
 32 Ru   -0.00258   -0.05836    0.31154
 33 O    -0.84298   -0.00067    0.01138
 34 O     0.84474   -0.00289    0.01262
 35 O    -0.00297   -0.04770   -0.25568
 36 O    -0.02684   -0.02222    0.00723
 37 Ru    0.11015   -0.09343    0.13320
 38 Ru    0.00140    0.00636   -0.01951
 39 O    -0.00642   -0.01158    0.03152
 40 O     0.00357    0.00617    0.00280
 41 O    -0.01008   -0.01675    0.03654
 42 O     0.01796    0.01589   -0.00620
 43 Ru   -0.23914   -0.02415    0.08756
 44 Ru    0.11093   -0.08328   -1.20842
 45 O     0.03864    0.74386   -0.08582
 46 O     0.21211   -0.03007    0.46650
 47 O     0.01741    0.00217   -0.09222
 48 O     0.00130    0.02312    1.99369
 49 Ru   -0.00387   -0.01080   -2.40224
 50 Ru    0.00057    0.00673    1.49150
 51 O    -1.21341    0.00154   -0.59321
 52 O     1.21370    0.00145   -0.59249
 53 O     0.00068    0.01611   -0.21119
 54 O    -0.00079    0.00939    0.36850
 55 Ru    0.00083   -0.01407   -0.20197
 56 Ru   -0.00143    0.00954    0.30520
 57 O    -0.86289   -0.01376    0.02315
 58 O     0.86318   -0.01351    0.01914
 59 O    -0.00310    0.02325   -0.23321
 60 O    -0.02899   -0.02754   -0.05126
 61 Ru    0.01223    0.16049    0.01741
 62 Ru    0.00247    0.00126   -0.00049
 63 O     0.00647    0.00168    0.00895
 64 O     0.00915    0.00250    0.01130
 65 O    -0.00968    0.01114    0.05934
 66 O     0.01523   -0.02529   -0.00643
 67 Ru   -0.04174    0.03170    0.09331
 68 Ru    0.09930    0.10292    0.05897
 69 O    -0.15126   -0.24561    0.25560
 70 O     0.22112   -0.24069    0.26802
 71 O     0.02099    0.00688   -0.06759
 72 O    -0.06193    0.22920   -0.43339
 73 N     0.04296    2.54881    7.75626
 74 O     0.34694    2.36281    4.19697
 75 N    -0.84111   -5.17090  -11.08543

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
               N                  
                                  
            O N                   
          O         Ru            
           Ru   OO    O           
        O   O     Ru              
         Ru   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      3.572188    1.567312   22.797428    ( 0.0000,  0.0000,  0.0000)
  73 N      2.603098    1.149951   24.853941    ( 0.0000,  0.0000,  0.0000)
  74 O      2.745572    2.329904   26.912779    ( 0.0000,  0.0000,  0.0000)
  75 N      2.694502    1.690628   25.970072    ( 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  11:58:38  -2.46   +inf  -538.829430    4      1      
iter:   2  12:02:19  -2.05  -2.24  -562.401120    36     1      
iter:   3  12:06:02  -2.33  -1.45  -538.798322    4      1      
iter:   4  12:09:48  -2.91  -2.22  -538.249839    4      1      
iter:   5  12:13:29  -3.59  -2.93  -538.217796    3      1      
iter:   6  12:17:10  -3.98  -3.23  -538.204324    3      1      
iter:   7  12:20:52  -4.32  -3.37  -538.201755    3      1      
iter:   8  12:24:33  -4.33  -3.42  -538.236757    3      1      
iter:   9  12:28:14  -4.52  -2.90  -538.198659    3      1      
iter:  10  12:31:55  -4.77  -3.35  -538.200110    3      1      
iter:  11  12:35:37  -4.85  -3.21  -538.200772    3      1      
iter:  12  12:39:18  -4.88  -3.63  -538.199157    3      1      
iter:  13  12:43:00  -5.04  -3.79  -538.196991    3      1      
iter:  14  12:46:44  -5.44  -3.87  -538.199006    3      1      
iter:  15  12:50:27  -6.06  -3.90  -538.198207    2      1      
iter:  16  12:54:10  -6.10  -4.06  -538.198346    2      1      
iter:  17  12:57:44  -6.10  -4.02  -538.198126    2      1      
iter:  18  13:01:06  -6.07  -4.29  -538.198109    2      1      
iter:  19  13:04:29  -6.27  -4.37  -538.197437    2      1      
iter:  20  13:07:50  -6.90  -4.23  -538.198301    2      1      
iter:  21  13:11:12  -6.85  -4.33  -538.197719    2      1      
iter:  22  13:14:33  -7.16  -4.61  -538.197719    2      1      
iter:  23  13:17:55  -7.15  -4.56  -538.197594    2      1      
iter:  24  13:21:16  -7.39  -4.69  -538.197733    2      1      
iter:  25  13:24:39  -7.52  -4.93  -538.197542    2      1      

Converged after 25 iterations.

Dipole moment: (-54.593751, -38.691694, 0.156331) |e|*Ang

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

Kinetic:       +334.647680
Potential:     -502.750305
External:        +0.000000
XC:            -386.259134
Entropy (-ST):   -1.845637
Local:          +17.087036
--------------------------
Free energy:   -539.120360
Extrapolated:  -538.197542

Fermi level: -5.69938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.75568    0.14159
  0   346     -5.68307    0.10207
  0   347     -5.67007    0.09494
  0   348     -5.66202    0.09059

  1   345     -5.79489    0.32096
  1   346     -5.75217    0.27956
  1   347     -5.69963    0.22250
  1   348     -5.67129    0.19122



Forces in eV/Ang:
  0 O    -0.00460   -0.01261    2.00269
  1 Ru    0.00302   -0.01572   -2.37781
  2 Ru    0.00032   -0.01138    1.48011
  3 O    -1.15783    0.00512   -0.57152
  4 O     1.15630    0.00407   -0.57051
  5 O    -0.00122   -0.02534   -0.18448
  6 O    -0.00016   -0.02139    0.37835
  7 Ru   -0.00084   -0.02804   -0.16942
  8 Ru    0.00135    0.01700    0.20987
  9 O    -0.79475    0.00100    0.08114
 10 O     0.79648    0.00320    0.08288
 11 O    -0.00466   -0.00979   -0.22960
 12 O    -0.00748    0.06308   -0.02880
 13 Ru    0.12051   -0.08916   -0.01898
 14 Ru    0.00057   -0.00208   -0.01364
 15 O    -0.00064    0.01415    0.02168
 16 O    -0.00456   -0.00267   -0.00715
 17 O    -0.11730    0.09969    0.01837
 18 O     0.01676    0.03543    0.01045
 19 Ru   -0.21744    0.00643    0.03716
 20 Ru    0.03679   -0.15971   -0.53075
 21 O     0.13643   -0.44459   -0.29528
 22 O     0.08045    0.33209    0.21383
 23 O     0.08132    0.00988   -0.02679
 24 O     0.00142   -0.00572    1.97444
 25 Ru    0.00272    0.02661   -2.41235
 26 Ru    0.00047    0.00344    1.51528
 27 O    -1.21443   -0.00596   -0.59801
 28 O     1.21328   -0.00515   -0.59705
 29 O     0.00095    0.00998   -0.21611
 30 O    -0.00079    0.00609    0.35957
 31 Ru   -0.00079    0.05321   -0.19275
 32 Ru   -0.00258   -0.05860    0.31128
 33 O    -0.84293   -0.00085    0.01119
 34 O     0.84468   -0.00303    0.01244
 35 O    -0.00292   -0.04792   -0.25608
 36 O    -0.02682   -0.02143    0.00734
 37 Ru    0.11005   -0.09611    0.12951
 38 Ru    0.00142    0.00579   -0.01953
 39 O    -0.00624   -0.01172    0.03180
 40 O     0.00343    0.00602    0.00305
 41 O    -0.01022   -0.01775    0.03490
 42 O     0.01809    0.01514   -0.00552
 43 Ru   -0.23937   -0.02482    0.08098
 44 Ru    0.11056   -0.07538   -1.21257
 45 O     0.04978    0.75394   -0.09984
 46 O     0.20792   -0.03048    0.45701
 47 O     0.01726    0.00060   -0.08875
 48 O     0.00129    0.02353    1.99307
 49 Ru   -0.00382   -0.01119   -2.40268
 50 Ru    0.00058    0.00718    1.49208
 51 O    -1.21353    0.00137   -0.59290
 52 O     1.21381    0.00128   -0.59219
 53 O     0.00066    0.01643   -0.21014
 54 O    -0.00078    0.00943    0.36865
 55 Ru    0.00083   -0.01429   -0.20281
 56 Ru   -0.00144    0.00988    0.30516
 57 O    -0.86282   -0.01386    0.02311
 58 O     0.86312   -0.01362    0.01916
 59 O    -0.00306    0.02346   -0.23358
 60 O    -0.02890   -0.02905   -0.05116
 61 Ru    0.01208    0.16098    0.01553
 62 Ru    0.00244    0.00163   -0.00031
 63 O     0.00664    0.00159    0.00948
 64 O     0.00887    0.00241    0.01175
 65 O    -0.00944    0.01152    0.05810
 66 O     0.01519   -0.02438   -0.00591
 67 Ru   -0.04146    0.03180    0.08832
 68 Ru    0.09795    0.09272    0.05363
 69 O    -0.15114   -0.24607    0.25424
 70 O     0.22172   -0.24153    0.26641
 71 O     0.02068    0.00788   -0.06420
 72 O    -0.05528    0.18554    0.06687
 73 N     0.29266    2.52314    7.35202
 74 O     0.36873    2.28172    4.04577
 75 N    -1.05962   -5.09431  -10.65129

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
               N                  
                                  
            O N                   
          O         Ru            
           Ru   O     O           
        O   O    ORu              
         Ru   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      3.567629    1.571464   22.787170    ( 0.0000,  0.0000,  0.0000)
  73 N      2.580623    1.129142   24.879667    ( 0.0000,  0.0000,  0.0000)
  74 O      2.745852    2.322554   26.921434    ( 0.0000,  0.0000,  0.0000)
  75 N      2.691399    1.679801   25.975512    ( 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  13:33:04  -2.42   +inf  -539.491355    4      1      
iter:   2  13:36:48  -1.77  -2.11  -581.766414    37     1      
iter:   3  13:40:32  -2.12  -1.34  -539.079802    30     1      
iter:   4  13:44:15  -2.79  -2.14  -538.422315    4      1      
iter:   5  13:48:00  -3.43  -2.69  -538.365563    3      1      
iter:   6  13:51:45  -3.75  -3.12  -538.350136    3      1      
iter:   7  13:55:28  -4.07  -3.27  -538.343457    3      1      
iter:   8  13:59:13  -4.42  -3.17  -538.346873    2      1      
iter:   9  14:02:57  -4.37  -3.38  -538.338525    3      1      
iter:  10  14:06:40  -4.51  -3.50  -538.338764    3      1      
iter:  11  14:10:23  -4.65  -3.64  -538.336683    3      1      
iter:  12  14:14:05  -4.85  -3.62  -538.338706    3      1      
iter:  13  14:17:48  -5.32  -3.78  -538.335934    2      1      
iter:  14  14:21:30  -5.43  -3.69  -538.337359    3      1      
iter:  15  14:25:12  -5.89  -4.07  -538.337884    2      1      
iter:  16  14:28:54  -5.78  -3.93  -538.338185    3      1      
iter:  17  14:32:39  -5.68  -4.01  -538.337357    3      1      
iter:  18  14:36:24  -6.17  -4.35  -538.337607    2      1      
iter:  19  14:40:11  -6.55  -4.28  -538.337173    2      1      
iter:  20  14:43:56  -6.72  -4.61  -538.337131    2      1      
iter:  21  14:47:42  -7.05  -4.71  -538.337408    2      1      
iter:  22  14:51:29  -7.17  -4.51  -538.337123    2      1      
iter:  23  14:55:16  -7.31  -4.83  -538.336745    2      1      
iter:  24  14:59:01  -7.39  -4.32  -538.337198    2      1      
iter:  25  15:02:47  -7.89  -4.88  -538.337229    2      1      

Converged after 25 iterations.

Dipole moment: (-54.591712, -38.742952, 0.146464) |e|*Ang

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

Kinetic:       +335.886268
Potential:     -503.825057
External:        +0.000000
XC:            -386.549798
Entropy (-ST):   -1.844082
Local:          +17.073398
--------------------------
Free energy:   -539.259271
Extrapolated:  -538.337229

Fermi level: -5.70745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.76382    0.14163
  0   346     -5.69154    0.10229
  0   347     -5.67829    0.09503
  0   348     -5.67011    0.09060

  1   345     -5.80222    0.32029
  1   346     -5.76030    0.27961
  1   347     -5.70722    0.22197
  1   348     -5.67972    0.19161



Forces in eV/Ang:
  0 O    -0.00456   -0.01269    2.00483
  1 Ru    0.00300   -0.01576   -2.37489
  2 Ru    0.00031   -0.01144    1.48074
  3 O    -1.15769    0.00515   -0.57031
  4 O     1.15616    0.00411   -0.56931
  5 O    -0.00122   -0.02542   -0.18491
  6 O    -0.00017   -0.02142    0.37849
  7 Ru   -0.00085   -0.02810   -0.16866
  8 Ru    0.00141    0.01694    0.21092
  9 O    -0.79456    0.00105    0.08157
 10 O     0.79629    0.00325    0.08329
 11 O    -0.00466   -0.00983   -0.22935
 12 O    -0.00748    0.06302   -0.02875
 13 Ru    0.12026   -0.08719   -0.02192
 14 Ru    0.00047   -0.00198   -0.01209
 15 O    -0.00041    0.01429    0.02237
 16 O    -0.00480   -0.00252   -0.00648
 17 O    -0.11788    0.10027    0.01478
 18 O     0.01706    0.03516    0.01059
 19 Ru   -0.21593    0.00656    0.03423
 20 Ru   -0.05023   -0.15686   -0.90851
 21 O     0.13906   -0.44422   -0.29689
 22 O     0.08054    0.33592    0.20916
 23 O     0.08019    0.01012   -0.01903
 24 O     0.00139   -0.00579    1.97648
 25 Ru    0.00270    0.02666   -2.40932
 26 Ru    0.00047    0.00341    1.51586
 27 O    -1.21427   -0.00599   -0.59680
 28 O     1.21312   -0.00518   -0.59584
 29 O     0.00094    0.00984   -0.21603
 30 O    -0.00078    0.00614    0.35972
 31 Ru   -0.00082    0.05321   -0.19199
 32 Ru   -0.00252   -0.05846    0.31252
 33 O    -0.84276   -0.00096    0.01162
 34 O     0.84452   -0.00310    0.01285
 35 O    -0.00288   -0.04802   -0.25595
 36 O    -0.02673   -0.02047    0.00774
 37 Ru    0.10991   -0.09818    0.12801
 38 Ru    0.00128    0.00546   -0.01774
 39 O    -0.00621   -0.01179    0.03230
 40 O     0.00342    0.00590    0.00357
 41 O    -0.01038   -0.01819    0.03828
 42 O     0.01820    0.01477   -0.00552
 43 Ru   -0.23914   -0.02468    0.08034
 44 Ru    0.11012   -0.06665   -1.21511
 45 O     0.06032    0.76398   -0.11596
 46 O     0.20373   -0.03066    0.44516
 47 O     0.01728    0.00006   -0.08688
 48 O     0.00127    0.02368    1.99515
 49 Ru   -0.00377   -0.01119   -2.39980
 50 Ru    0.00058    0.00727    1.49270
 51 O    -1.21341    0.00136   -0.59171
 52 O     1.21370    0.00128   -0.59101
 53 O     0.00064    0.01663   -0.21005
 54 O    -0.00078    0.00942    0.36876
 55 Ru    0.00080   -0.01426   -0.20220
 56 Ru   -0.00139    0.01000    0.30644
 57 O    -0.86264   -0.01388    0.02350
 58 O     0.86295   -0.01363    0.01957
 59 O    -0.00303    0.02363   -0.23343
 60 O    -0.02878   -0.03053   -0.05069
 61 Ru    0.01203    0.16121    0.01651
 62 Ru    0.00227    0.00181    0.00163
 63 O     0.00660    0.00158    0.01031
 64 O     0.00879    0.00241    0.01251
 65 O    -0.00925    0.01154    0.06140
 66 O     0.01513   -0.02356   -0.00613
 67 Ru   -0.04111    0.03152    0.09114
 68 Ru    0.09655    0.08158    0.04929
 69 O    -0.15216   -0.24627    0.25302
 70 O     0.22366   -0.24210    0.26490
 71 O     0.02053    0.00830   -0.06177
 72 O    -0.03390    0.17483    0.57740
 73 N     0.38497    2.35052    6.67903
 74 O     0.40229    2.04633    3.64298
 75 N    -1.18039   -4.73791   -9.71023

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
                                  
               N                  
            O N                   
          O         Ru            
           Ru   O     O           
        O   O    ORu              
         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      3.562631    1.575618   22.769700    ( 0.0000,  0.0000,  0.0000)
  73 N      2.553463    1.123681   24.908521    ( 0.0000,  0.0000,  0.0000)
  74 O      2.749568    2.317915   26.939664    ( 0.0000,  0.0000,  0.0000)
  75 N      2.691915    1.674724   25.973643    ( 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  15:11:35  -2.20   +inf  -539.507076    3      1      
iter:   2  15:15:18  -1.92  -2.16  -565.455480    31     1      
iter:   3  15:19:00  -2.21  -1.43  -539.946400    4      1      
iter:   4  15:22:43  -2.79  -2.07  -538.728810    4      1      
iter:   5  15:26:27  -3.12  -2.64  -538.593015    3      1      
iter:   6  15:30:09  -3.32  -3.07  -538.575729    3      1      
iter:   7  15:33:51  -3.50  -3.08  -538.571702    2      1      
iter:   8  15:37:33  -3.62  -3.06  -538.604909    3      1      
iter:   9  15:41:18  -4.13  -2.86  -538.563016    3      1      
iter:  10  15:45:01  -4.35  -3.23  -538.565195    3      1      
iter:  11  15:48:43  -4.56  -3.27  -538.562949    3      1      
iter:  12  15:52:27  -4.51  -3.46  -538.563378    3      1      
iter:  13  15:56:10  -4.24  -3.42  -538.556921    3      1      
iter:  14  15:59:54  -4.48  -3.31  -538.560228    3      1      
iter:  15  16:03:38  -5.02  -3.73  -538.560311    2      1      
iter:  16  16:07:20  -5.19  -3.66  -538.560799    2      1      
iter:  17  16:11:03  -5.43  -3.69  -538.558714    3      1      
iter:  18  16:14:48  -5.42  -4.05  -538.559881    2      1      
iter:  19  16:18:31  -5.63  -3.89  -538.557288    2      1      
iter:  20  16:22:13  -6.20  -3.78  -538.558691    2      1      
iter:  21  16:25:56  -6.19  -4.32  -538.559207    2      1      
iter:  22  16:29:41  -6.55  -4.07  -538.558415    2      1      
iter:  23  16:33:24  -6.60  -4.33  -538.557959    2      1      
iter:  24  16:37:09  -7.04  -4.21  -538.558715    2      1      
iter:  25  16:40:55  -6.83  -4.54  -538.558523    2      1      
iter:  26  16:44:41  -6.55  -4.69  -538.558465    2      1      
iter:  27  16:48:30  -7.04  -4.92  -538.558507    2      1      
iter:  28  16:52:15  -7.56  -5.03  -538.558459    2      1      

Converged after 28 iterations.

Dipole moment: (-54.589656, -38.772398, 0.112801) |e|*Ang

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

Kinetic:       +337.674258
Potential:     -505.398055
External:        +0.000000
XC:            -386.960985
Entropy (-ST):   -1.842702
Local:          +17.047674
--------------------------
Free energy:   -539.479810
Extrapolated:  -538.558459

Fermi level: -5.73758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.79426    0.14178
  0   346     -5.72169    0.10230
  0   347     -5.70866    0.09516
  0   348     -5.70075    0.09088

  1   345     -5.83150    0.31953
  1   346     -5.79061    0.27980
  1   347     -5.73641    0.22093
  1   348     -5.70963    0.19137



Forces in eV/Ang:
  0 O    -0.00453   -0.01272    2.00550
  1 Ru    0.00301   -0.01585   -2.37695
  2 Ru    0.00030   -0.01144    1.48115
  3 O    -1.15804    0.00520   -0.57010
  4 O     1.15649    0.00417   -0.56911
  5 O    -0.00124   -0.02542   -0.18506
  6 O    -0.00015   -0.02141    0.37784
  7 Ru   -0.00086   -0.02821   -0.16938
  8 Ru    0.00150    0.01693    0.21035
  9 O    -0.79443    0.00111    0.08100
 10 O     0.79615    0.00331    0.08274
 11 O    -0.00470   -0.00981   -0.22965
 12 O    -0.00757    0.06305   -0.02897
 13 Ru    0.12090   -0.08545   -0.02871
 14 Ru    0.00039   -0.00189   -0.01275
 15 O     0.00026    0.01456    0.02299
 16 O    -0.00547   -0.00239   -0.00616
 17 O    -0.11805    0.09988    0.00818
 18 O     0.01760    0.03517    0.01286
 19 Ru   -0.21574    0.00676    0.01703
 20 Ru   -0.21848   -0.15519   -1.63068
 21 O     0.14881   -0.44954   -0.30168
 22 O     0.07884    0.34346    0.20428
 23 O     0.07928    0.01049   -0.00565
 24 O     0.00137   -0.00590    1.97703
 25 Ru    0.00272    0.02679   -2.41131
 26 Ru    0.00047    0.00336    1.51621
 27 O    -1.21459   -0.00603   -0.59658
 28 O     1.21342   -0.00523   -0.59563
 29 O     0.00092    0.00971   -0.21547
 30 O    -0.00077    0.00618    0.35908
 31 Ru   -0.00084    0.05331   -0.19270
 32 Ru   -0.00247   -0.05830    0.31224
 33 O    -0.84265   -0.00105    0.01106
 34 O     0.84441   -0.00317    0.01230
 35 O    -0.00284   -0.04814   -0.25627
 36 O    -0.02688   -0.01924    0.00772
 37 Ru    0.11031   -0.09993    0.12271
 38 Ru    0.00110    0.00528   -0.01767
 39 O    -0.00582   -0.01194    0.03267
 40 O     0.00305    0.00577    0.00372
 41 O    -0.01058   -0.01933    0.04024
 42 O     0.01848    0.01405   -0.00371
 43 Ru   -0.24037   -0.02376    0.06808
 44 Ru    0.11014   -0.05122   -1.21811
 45 O     0.07669    0.78058   -0.13691
 46 O     0.19871   -0.03351    0.43202
 47 O     0.01726   -0.00161   -0.08555
 48 O     0.00125    0.02380    1.99572
 49 Ru   -0.00374   -0.01122   -2.40188
 50 Ru    0.00058    0.00732    1.49305
 51 O    -1.21376    0.00135   -0.59145
 52 O     1.21405    0.00127   -0.59075
 53 O     0.00062    0.01670   -0.20946
 54 O    -0.00077    0.00937    0.36811
 55 Ru    0.00078   -0.01427   -0.20304
 56 Ru   -0.00135    0.01010    0.30620
 57 O    -0.86255   -0.01391    0.02299
 58 O     0.86285   -0.01366    0.01907
 59 O    -0.00299    0.02376   -0.23377
 60 O    -0.02897   -0.03254   -0.05052
 61 Ru    0.01219    0.16185    0.01520
 62 Ru    0.00204    0.00191    0.00189
 63 O     0.00681    0.00154    0.01072
 64 O     0.00845    0.00238    0.01277
 65 O    -0.00920    0.01203    0.06252
 66 O     0.01524   -0.02287   -0.00472
 67 Ru   -0.04131    0.03060    0.08496
 68 Ru    0.09561    0.06423    0.04407
 69 O    -0.15303   -0.24694    0.25038
 70 O     0.22635   -0.24297    0.26214
 71 O     0.02039    0.00965   -0.05811
 72 O     0.06858    0.09277    1.40308
 73 N     0.50503    1.99174    5.53778
 74 O     0.40387    1.17508    2.30131
 75 N    -1.26512   -3.37638   -7.17975

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
                                  
               N                  
            O N                   
          O         Ru            
           Ru   O     O           
        O   O    ORu              
         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      3.557816    1.579707   22.756653    ( 0.0000,  0.0000,  0.0000)
  73 N      2.527677    1.115058   24.937859    ( 0.0000,  0.0000,  0.0000)
  74 O      2.752695    2.311857   26.954772    ( 0.0000,  0.0000,  0.0000)
  75 N      2.690827    1.668877   25.973683    ( 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  17:38:49  -2.28   +inf  -539.769644    4      1      
iter:   2  17:42:12  -1.83  -2.13  -574.611863    35     1      
iter:   3  17:45:37  -2.16  -1.37  -539.645047    30     1      
iter:   4  17:49:01  -2.84  -2.11  -538.814992    4      1      
iter:   5  17:52:25  -3.32  -2.69  -538.744471    3      1      
iter:   6  17:55:49  -3.41  -2.97  -538.707148    3      1      
iter:   7  17:59:12  -3.69  -3.13  -538.703040    3      1      
iter:   8  18:02:35  -3.99  -3.05  -538.825683    3      1      
iter:   9  18:05:57  -3.81  -2.57  -538.696385    3      1      
iter:  10  18:09:21  -4.08  -3.38  -538.697047    2      1      
iter:  11  18:12:46  -4.53  -3.13  -538.694673    3      1      
iter:  12  18:16:10  -4.60  -3.40  -538.692704    3      1      
iter:  13  18:19:33  -4.36  -3.67  -538.689844    3      1      
iter:  14  18:22:56  -4.49  -3.56  -538.694767    3      1      
iter:  15  18:26:19  -5.24  -3.57  -538.690863    2      1      
iter:  16  18:29:42  -5.37  -3.97  -538.691116    2      1      
iter:  17  18:33:07  -5.70  -3.78  -538.693052    3      1      
iter:  18  18:36:30  -5.36  -3.60  -538.692892    2      1      
iter:  19  18:39:53  -5.55  -3.78  -538.691457    2      1      
iter:  20  18:43:17  -5.73  -4.17  -538.691766    2      1      
iter:  21  18:46:42  -6.12  -4.08  -538.690400    2      1      
iter:  22  18:50:06  -6.45  -4.29  -538.690901    2      1      
iter:  23  18:53:30  -6.75  -4.57  -538.691137    2      1      
iter:  24  18:56:56  -6.93  -4.26  -538.691011    2      1      
iter:  25  19:00:22  -7.01  -4.57  -538.690455    2      1      
iter:  26  19:03:45  -7.01  -4.38  -538.690797    2      1      
iter:  27  19:07:01  -7.26  -4.84  -538.690783    2      1      
iter:  28  19:10:25  -7.64  -4.90  -538.690881    2      1      

Converged after 28 iterations.

Dipole moment: (-54.588181, -38.804087, 0.085234) |e|*Ang

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

Kinetic:       +339.717912
Potential:     -507.118313
External:        +0.000000
XC:            -387.399858
Entropy (-ST):   -1.841531
Local:          +17.030143
--------------------------
Free energy:   -539.611646
Extrapolated:  -538.690881

Fermi level: -5.76213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81897    0.14186
  0   346     -5.74635    0.10236
  0   347     -5.73338    0.09525
  0   348     -5.72562    0.09105

  1   345     -5.85540    0.31894
  1   346     -5.81530    0.27995
  1   347     -5.76030    0.22019
  1   348     -5.73412    0.19130



Forces in eV/Ang:
  0 O    -0.00450   -0.01292    2.00638
  1 Ru    0.00302   -0.01667   -2.37803
  2 Ru    0.00030   -0.01169    1.48056
  3 O    -1.15810    0.00495   -0.57030
  4 O     1.15654    0.00393   -0.56932
  5 O    -0.00125   -0.02560   -0.18515
  6 O    -0.00015   -0.02147    0.37786
  7 Ru   -0.00085   -0.02876   -0.16945
  8 Ru    0.00156    0.01680    0.21052
  9 O    -0.79439    0.00105    0.08101
 10 O     0.79610    0.00325    0.08276
 11 O    -0.00471   -0.00983   -0.22942
 12 O    -0.00763    0.06306   -0.02921
 13 Ru    0.12119   -0.08390   -0.03440
 14 Ru    0.00027   -0.00183   -0.01328
 15 O     0.00070    0.01472    0.02318
 16 O    -0.00593   -0.00231   -0.00603
 17 O    -0.11823    0.10033    0.00246
 18 O     0.01791    0.03501    0.01417
 19 Ru   -0.21444    0.00663    0.00756
 20 Ru   -0.35942   -0.15818   -2.23979
 21 O     0.15427   -0.45091   -0.30037
 22 O     0.07835    0.34882    0.20280
 23 O     0.07848    0.01064    0.00690
 24 O     0.00135   -0.00538    1.97759
 25 Ru    0.00273    0.02742   -2.41210
 26 Ru    0.00047    0.00404    1.51575
 27 O    -1.21465   -0.00585   -0.59678
 28 O     1.21346   -0.00505   -0.59584
 29 O     0.00089    0.01005   -0.21502
 30 O    -0.00077    0.00641    0.35877
 31 Ru   -0.00085    0.05368   -0.19266
 32 Ru   -0.00242   -0.05779    0.31245
 33 O    -0.84263   -0.00107    0.01113
 34 O     0.84438   -0.00317    0.01237
 35 O    -0.00280   -0.04822   -0.25619
 36 O    -0.02686   -0.01815    0.00772
 37 Ru    0.11040   -0.10191    0.11853
 38 Ru    0.00090    0.00516   -0.01783
 39 O    -0.00562   -0.01202    0.03262
 40 O     0.00287    0.00568    0.00367
 41 O    -0.01062   -0.02041    0.04069
 42 O     0.01857    0.01360   -0.00279
 43 Ru   -0.24048   -0.02277    0.06211
 44 Ru    0.10990   -0.03889   -1.21769
 45 O     0.08997    0.79301   -0.15132
 46 O     0.19373   -0.03435    0.42262
 47 O     0.01729   -0.00263   -0.08189
 48 O     0.00124    0.02347    1.99629
 49 Ru   -0.00372   -0.01101   -2.40370
 50 Ru    0.00058    0.00685    1.49270
 51 O    -1.21378    0.00146   -0.59157
 52 O     1.21407    0.00137   -0.59087
 53 O     0.00060    0.01647   -0.20902
 54 O    -0.00077    0.00922    0.36767
 55 Ru    0.00077   -0.01412   -0.20340
 56 Ru   -0.00133    0.00996    0.30639
 57 O    -0.86253   -0.01389    0.02289
 58 O     0.86283   -0.01363    0.01898
 59 O    -0.00295    0.02390   -0.23370
 60 O    -0.02897   -0.03428   -0.05042
 61 Ru    0.01232    0.16247    0.01358
 62 Ru    0.00181    0.00193    0.00195
 63 O     0.00682    0.00154    0.01083
 64 O     0.00826    0.00238    0.01282
 65 O    -0.00901    0.01255    0.06295
 66 O     0.01518   -0.02223   -0.00414
 67 Ru   -0.04128    0.03008    0.08448
 68 Ru    0.09436    0.04966    0.04307
 69 O    -0.15408   -0.24713    0.25102
 70 O     0.22859   -0.24337    0.26255
 71 O     0.02033    0.01059   -0.05279
 72 O     0.14162    0.07128    2.17575
 73 N     0.54018    1.40548    4.13867
 74 O     0.40700    0.59701    1.40989
 75 N    -1.30002   -2.27679   -4.97789

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
                                  
               N                  
            O N                   
                    Ru            
          ORu   O     O           
        O   O    ORu              
         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      3.552995    1.583670   22.743039    ( 0.0000,  0.0000,  0.0000)
  73 N      2.501921    1.107357   24.967478    ( 0.0000,  0.0000,  0.0000)
  74 O      2.755907    2.305926   26.970074    ( 0.0000,  0.0000,  0.0000)
  75 N      2.689935    1.662845   25.973287    ( 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  20:02:31  -2.26   +inf  -539.880999    4      1      
iter:   2  20:05:54  -1.81  -2.12  -575.814767    33     1      
iter:   3  20:09:16  -2.14  -1.37  -539.727624    35     1      
iter:   4  20:12:40  -2.79  -2.10  -538.887329    4      1      
iter:   5  20:16:02  -3.30  -2.69  -538.820233    3      1      
iter:   6  20:19:25  -3.37  -2.92  -538.776180    3      1      
iter:   7  20:22:47  -3.67  -3.11  -538.772229    3      1      
iter:   8  20:26:10  -4.02  -3.03  -538.856922    3      1      
iter:   9  20:29:32  -3.81  -2.65  -538.764015    3      1      
iter:  10  20:32:55  -4.11  -3.36  -538.762833    3      1      
iter:  11  20:36:19  -4.51  -3.31  -538.762965    3      1      
iter:  12  20:39:42  -4.54  -3.33  -538.760491    3      1      
iter:  13  20:43:05  -4.36  -3.58  -538.758036    3      1      
iter:  14  20:46:27  -4.49  -3.56  -538.765205    3      1      
iter:  15  20:49:50  -5.26  -3.43  -538.759133    2      1      
iter:  16  20:53:13  -5.44  -3.93  -538.759704    3      1      
iter:  17  20:56:37  -5.45  -3.90  -538.762138    3      1      
iter:  18  21:00:01  -5.38  -3.53  -538.760386    2      1      
iter:  19  21:03:25  -5.67  -3.90  -538.759677    2      1      
iter:  20  21:06:50  -5.81  -4.14  -538.760290    2      1      
iter:  21  21:10:13  -5.97  -3.98  -538.757834    2      1      
iter:  22  21:13:36  -6.16  -3.91  -538.758965    2      1      
iter:  23  21:17:02  -6.51  -4.46  -538.759522    2      1      
iter:  24  21:20:42  -6.93  -4.20  -538.759180    2      1      
iter:  25  21:24:26  -7.21  -4.61  -538.758920    2      1      
iter:  26  21:28:11  -7.05  -4.64  -538.759185    2      1      
iter:  27  21:31:54  -7.03  -4.74  -538.758959    2      1      
iter:  28  21:35:37  -7.45  -4.81  -538.759116    2      1      

Converged after 28 iterations.

Dipole moment: (-54.587195, -38.836775, 0.057737) |e|*Ang

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

Kinetic:       +342.253952
Potential:     -509.211439
External:        +0.000000
XC:            -387.892203
Entropy (-ST):   -1.840291
Local:          +17.010720
--------------------------
Free energy:   -539.679261
Extrapolated:  -538.759116

Fermi level: -5.78666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.84361    0.14192
  0   346     -5.77100    0.10243
  0   347     -5.75810    0.09535
  0   348     -5.75045    0.09121

  1   345     -5.87928    0.31835
  1   346     -5.83995    0.28007
  1   347     -5.78417    0.21945
  1   348     -5.75861    0.19126



Forces in eV/Ang:
  0 O    -0.00447   -0.01321    2.00690
  1 Ru    0.00303   -0.01730   -2.37907
  2 Ru    0.00029   -0.01197    1.47945
  3 O    -1.15784    0.00469   -0.57052
  4 O     1.15628    0.00368   -0.56955
  5 O    -0.00128   -0.02581   -0.18486
  6 O    -0.00014   -0.02155    0.37819
  7 Ru   -0.00083   -0.02923   -0.16926
  8 Ru    0.00163    0.01660    0.21088
  9 O    -0.79426    0.00097    0.08114
 10 O     0.79595    0.00316    0.08291
 11 O    -0.00468   -0.00990   -0.22930
 12 O    -0.00775    0.06302   -0.02968
 13 Ru    0.12144   -0.08233   -0.04021
 14 Ru    0.00028   -0.00184   -0.01375
 15 O     0.00130    0.01490    0.02326
 16 O    -0.00650   -0.00225   -0.00601
 17 O    -0.11823    0.10083   -0.00463
 18 O     0.01824    0.03472    0.01540
 19 Ru   -0.21324    0.00632   -0.00060
 20 Ru   -0.52172   -0.16511   -2.94054
 21 O     0.16037   -0.45247   -0.29719
 22 O     0.07752    0.35416    0.20259
 23 O     0.07739    0.01073    0.02182
 24 O     0.00133   -0.00493    1.97798
 25 Ru    0.00275    0.02783   -2.41276
 26 Ru    0.00047    0.00457    1.51463
 27 O    -1.21442   -0.00571   -0.59699
 28 O     1.21321   -0.00492   -0.59606
 29 O     0.00087    0.01033   -0.21423
 30 O    -0.00076    0.00662    0.35887
 31 Ru   -0.00085    0.05395   -0.19239
 32 Ru   -0.00237   -0.05733    0.31295
 33 O    -0.84251   -0.00108    0.01131
 34 O     0.84425   -0.00316    0.01257
 35 O    -0.00274   -0.04822   -0.25617
 36 O    -0.02683   -0.01701    0.00733
 37 Ru    0.11035   -0.10401    0.11418
 38 Ru    0.00078    0.00514   -0.01783
 39 O    -0.00524   -0.01215    0.03248
 40 O     0.00255    0.00556    0.00353
 41 O    -0.01062   -0.02159    0.04035
 42 O     0.01870    0.01321   -0.00207
 43 Ru   -0.24066   -0.02179    0.05707
 44 Ru    0.10949   -0.02555   -1.21665
 45 O     0.10411    0.80570   -0.16372
 46 O     0.18817   -0.03500    0.41467
 47 O     0.01737   -0.00383   -0.07717
 48 O     0.00122    0.02330    1.99666
 49 Ru   -0.00369   -0.01078   -2.40518
 50 Ru    0.00058    0.00658    1.49169
 51 O    -1.21346    0.00157   -0.59172
 52 O     1.21376    0.00149   -0.59104
 53 O     0.00058    0.01634   -0.20822
 54 O    -0.00076    0.00912    0.36760
 55 Ru    0.00078   -0.01391   -0.20341
 56 Ru   -0.00132    0.00990    0.30685
 57 O    -0.86240   -0.01384    0.02296
 58 O     0.86269   -0.01358    0.01907
 59 O    -0.00289    0.02400   -0.23370
 60 O    -0.02898   -0.03601   -0.05071
 61 Ru    0.01238    0.16313    0.01177
 62 Ru    0.00165    0.00194    0.00220
 63 O     0.00690    0.00158    0.01092
 64 O     0.00801    0.00241    0.01283
 65 O    -0.00883    0.01317    0.06285
 66 O     0.01516   -0.02152   -0.00372
 67 Ru   -0.04111    0.02980    0.08494
 68 Ru    0.09298    0.03415    0.04247
 69 O    -0.15494   -0.24718    0.25244
 70 O     0.23069   -0.24366    0.26387
 71 O     0.02026    0.01174   -0.04614
 72 O     0.25566    0.05647    3.00529
 73 N     0.51128    0.70729    2.48310
 74 O     0.41916    0.07500    0.52474
 75 N    -1.22663   -1.00764   -2.51025

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
                                  
               N                  
            O N                   
                    Ru            
          ORu   O     O           
        O   O    ORu              
         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      3.548508    1.587603   22.729418    ( 0.0000,  0.0000,  0.0000)
  73 N      2.475793    1.099648   24.996769    ( 0.0000,  0.0000,  0.0000)
  74 O      2.759333    2.300828   26.985992    ( 0.0000,  0.0000,  0.0000)
  75 N      2.689830    1.657587   25.973219    ( 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  22:05:15  -2.26   +inf  -539.627485    3      1      
iter:   2  22:08:56  -1.93  -2.18  -567.217930    37     1      
iter:   3  22:12:37  -2.24  -1.42  -539.636470    4      1      
iter:   4  22:16:18  -2.85  -2.13  -538.870983    4      1      
iter:   5  22:19:59  -3.34  -2.74  -538.802590    3      1      
iter:   6  22:23:40  -3.37  -2.98  -538.765823    3      1      
iter:   7  22:27:20  -3.71  -3.12  -538.762714    3      1      
iter:   8  22:31:00  -3.88  -3.08  -538.910745    3      1      
iter:   9  22:34:42  -3.83  -2.53  -538.759899    3      1      
iter:  10  22:38:22  -4.21  -3.23  -538.761901    3      1      
iter:  11  22:42:02  -4.41  -3.05  -538.756010    3      1      
iter:  12  22:45:42  -4.59  -3.52  -538.756494    3      1      
iter:  13  22:49:23  -4.47  -3.54  -538.751739    3      1      
iter:  14  22:53:02  -4.48  -3.48  -538.755720    3      1      
iter:  15  22:56:43  -5.23  -3.65  -538.753029    2      1      
iter:  16  23:00:23  -5.18  -3.87  -538.754007    2      1      
iter:  17  23:04:03  -5.63  -3.79  -538.753492    3      1      
iter:  18  23:07:44  -5.42  -3.90  -538.754673    2      1      
iter:  19  23:11:24  -5.77  -3.81  -538.752389    2      1      
iter:  20  23:15:03  -5.84  -4.00  -538.753591    2      1      
iter:  21  23:18:45  -6.01  -4.12  -538.753051    2      1      
iter:  22  23:22:24  -6.21  -4.33  -538.752969    2      1      
iter:  23  23:26:05  -6.60  -4.47  -538.752703    2      1      
iter:  24  23:29:44  -7.13  -4.50  -538.753037    2      1      
iter:  25  23:33:24  -7.24  -4.64  -538.752452    2      1      
iter:  26  23:37:07  -7.32  -4.36  -538.752870    2      1      
iter:  27  23:40:50  -7.39  -4.83  -538.752830    2      1      
iter:  28  23:44:32  -7.53  -4.78  -538.752744    2      1      

Converged after 28 iterations.

Dipole moment: (-54.586015, -38.869049, 0.029760) |e|*Ang

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

Kinetic:       +345.086919
Potential:     -511.529154
External:        +0.000000
XC:            -388.379861
Entropy (-ST):   -1.839415
Local:          +16.989060
--------------------------
Free energy:   -539.672452
Extrapolated:  -538.752744

Fermi level: -5.81203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.86918    0.14202
  0   346     -5.79634    0.10241
  0   347     -5.78376    0.09551
  0   348     -5.77622    0.09142

  1   345     -5.90404    0.31781
  1   346     -5.86547    0.28022
  1   347     -5.80875    0.21858
  1   348     -5.78372    0.19098



Forces in eV/Ang:
  0 O    -0.00445   -0.01293    2.00637
  1 Ru    0.00306   -0.01683   -2.38209
  2 Ru    0.00028   -0.01161    1.47911
  3 O    -1.15816    0.00492   -0.57096
  4 O     1.15658    0.00392   -0.57000
  5 O    -0.00131   -0.02555   -0.18505
  6 O    -0.00012   -0.02143    0.37728
  7 Ru   -0.00083   -0.02894   -0.16989
  8 Ru    0.00172    0.01680    0.21012
  9 O    -0.79417    0.00113    0.08047
 10 O     0.79585    0.00331    0.08226
 11 O    -0.00470   -0.00984   -0.22927
 12 O    -0.00785    0.06328   -0.02964
 13 Ru    0.12186   -0.08087   -0.04591
 14 Ru    0.00023   -0.00153   -0.01463
 15 O     0.00184    0.01522    0.02338
 16 O    -0.00707   -0.00205   -0.00604
 17 O    -0.11693    0.10183   -0.01316
 18 O     0.01858    0.03494    0.01726
 19 Ru   -0.21200    0.00611   -0.01693
 20 Ru   -0.69797   -0.17692   -3.70494
 21 O     0.16735   -0.45359   -0.29669
 22 O     0.07662    0.36060    0.19992
 23 O     0.07620    0.01124    0.03176
 24 O     0.00130   -0.00547    1.97732
 25 Ru    0.00279    0.02775   -2.41615
 26 Ru    0.00047    0.00403    1.51411
 27 O    -1.21469   -0.00584   -0.59741
 28 O     1.21346   -0.00505   -0.59649
 29 O     0.00085    0.00989   -0.21381
 30 O    -0.00075    0.00649    0.35813
 31 Ru   -0.00086    0.05390   -0.19309
 32 Ru   -0.00231   -0.05746    0.31249
 33 O    -0.84245   -0.00121    0.01060
 34 O     0.84419   -0.00327    0.01190
 35 O    -0.00270   -0.04834   -0.25614
 36 O    -0.02693   -0.01621    0.00747
 37 Ru    0.11045   -0.10604    0.11015
 38 Ru    0.00064    0.00482   -0.01795
 39 O    -0.00499   -0.01226    0.03238
 40 O     0.00231    0.00543    0.00335
 41 O    -0.01075   -0.02284    0.04222
 42 O     0.01882    0.01259   -0.00060
 43 Ru   -0.24088   -0.02010    0.04548
 44 Ru    0.10919   -0.01202   -1.21720
 45 O     0.11927    0.81900   -0.17930
 46 O     0.18240   -0.03602    0.40378
 47 O     0.01731   -0.00533   -0.07681
 48 O     0.00120    0.02353    1.99616
 49 Ru   -0.00367   -0.01118   -2.40802
 50 Ru    0.00058    0.00681    1.49104
 51 O    -1.21380    0.00143   -0.59212
 52 O     1.21410    0.00135   -0.59144
 53 O     0.00056    0.01652   -0.20775
 54 O    -0.00076    0.00913    0.36709
 55 Ru    0.00077   -0.01420   -0.20401
 56 Ru   -0.00129    0.01012    0.30652
 57 O    -0.86231   -0.01396    0.02238
 58 O     0.86258   -0.01369    0.01849
 59 O    -0.00286    0.02409   -0.23363
 60 O    -0.02913   -0.03762   -0.05051
 61 Ru    0.01254    0.16358    0.01069
 62 Ru    0.00146    0.00194    0.00220
 63 O     0.00696    0.00146    0.01092
 64 O     0.00776    0.00229    0.01271
 65 O    -0.00881    0.01379    0.06389
 66 O     0.01515   -0.02116   -0.00264
 67 Ru   -0.04102    0.02895    0.07853
 68 Ru    0.09167    0.01838    0.04081
 69 O    -0.15581   -0.24790    0.25077
 70 O     0.23287   -0.24458    0.26218
 71 O     0.02004    0.01267   -0.04429
 72 O     0.37224    0.06148    3.90272
 73 N     0.33294   -0.06905    0.79025
 74 O     0.44310   -0.30990   -0.27898
 75 N    -1.04518    0.26282   -0.05452

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
                                  
               N                  
            O N                   
                    Ru            
          ORu   O     O           
        O   O    ORu              
         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      3.543952    1.591478   22.714899    ( 0.0000,  0.0000,  0.0000)
  73 N      2.450351    1.092115   25.026701    ( 0.0000,  0.0000,  0.0000)
  74 O      2.762582    2.294310   27.001268    ( 0.0000,  0.0000,  0.0000)
  75 N      2.688832    1.651662   25.973003    ( 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  00:28:48  -2.24   +inf  -540.245763    4      1      
iter:   2  00:32:28  -1.65  -2.04  -593.056849    35     1      
iter:   3  00:36:09  -2.01  -1.30  -539.576508    37     1      
iter:   4  00:39:49  -2.70  -2.10  -538.815631    4      1      
iter:   5  00:43:29  -3.29  -2.59  -538.736080    3      1      
iter:   6  00:47:09  -3.43  -2.90  -538.698646    2      1      
iter:   7  00:50:51  -3.68  -3.07  -538.689785    3      1      
iter:   8  00:54:30  -4.00  -2.91  -538.690165    2      1      
iter:   9  00:58:11  -3.93  -3.18  -538.675919    3      1      
iter:  10  01:01:52  -4.31  -3.18  -538.676673    3      1      
iter:  11  01:05:33  -4.27  -3.42  -538.672924    3      1      
iter:  12  01:09:13  -4.36  -3.22  -538.680927    3      1      
iter:  13  01:12:53  -4.62  -3.25  -538.672126    3      1      
iter:  14  01:16:34  -4.72  -3.68  -538.672657    3      1      
iter:  15  01:20:14  -5.37  -3.85  -538.672900    2      1      
iter:  16  01:23:54  -5.51  -3.83  -538.673467    3      1      
iter:  17  01:27:39  -5.43  -3.80  -538.671515    3      1      
iter:  18  01:31:21  -5.59  -3.84  -538.671640    2      1      
iter:  19  01:35:00  -5.85  -4.24  -538.672724    2      1      
iter:  20  01:38:42  -6.02  -4.03  -538.671414    2      1      
iter:  21  01:42:22  -6.46  -4.31  -538.671547    2      1      
iter:  22  01:46:02  -6.56  -4.36  -538.671783    2      1      
iter:  23  01:49:43  -6.91  -4.57  -538.671828    2      1      
iter:  24  01:53:23  -7.03  -4.62  -538.671595    2      1      
iter:  25  01:57:03  -7.11  -4.61  -538.672142    2      1      
iter:  26  02:00:48  -7.34  -4.46  -538.671847    2      1      
iter:  27  02:04:30  -7.12  -4.78  -538.671682    2      1      
iter:  28  02:08:13  -7.35  -4.80  -538.671849    2      1      
iter:  29  02:11:57  -7.66  -4.93  -538.671879    2      1      

Converged after 29 iterations.

Dipole moment: (-54.584959, -38.904076, 0.003894) |e|*Ang

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

Kinetic:       +348.677775
Potential:     -514.425393
External:        +0.000000
XC:            -388.971304
Entropy (-ST):   -1.837726
Local:          +16.965906
--------------------------
Free energy:   -539.590742
Extrapolated:  -538.671879

Fermi level: -5.83431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.89145    0.14202
  0   346     -5.81896    0.10260
  0   347     -5.80630    0.09565
  0   348     -5.79869    0.09153

  1   345     -5.92562    0.31716
  1   346     -5.88782    0.28030
  1   347     -5.83041    0.21788
  1   348     -5.80624    0.19123



Forces in eV/Ang:
  0 O    -0.00443   -0.01290    2.00949
  1 Ru    0.00308   -0.01639   -2.38060
  2 Ru    0.00027   -0.01151    1.48015
  3 O    -1.15825    0.00520   -0.56958
  4 O     1.15665    0.00421   -0.56862
  5 O    -0.00135   -0.02551   -0.18558
  6 O    -0.00012   -0.02142    0.37735
  7 Ru   -0.00082   -0.02871   -0.16908
  8 Ru    0.00187    0.01678    0.21110
  9 O    -0.79405    0.00125    0.08089
 10 O     0.79570    0.00342    0.08267
 11 O    -0.00471   -0.00987   -0.22929
 12 O    -0.00789    0.06332   -0.02952
 13 Ru    0.12227   -0.07946   -0.05034
 14 Ru    0.00013   -0.00135   -0.01375
 15 O     0.00207    0.01556    0.02409
 16 O    -0.00732   -0.00177   -0.00548
 17 O    -0.11563    0.10309   -0.02203
 18 O     0.01908    0.03468    0.01849
 19 Ru   -0.21086    0.00555   -0.02679
 20 Ru   -0.90365   -0.19530   -4.59522
 21 O     0.17340   -0.45546   -0.29758
 22 O     0.07640    0.36725    0.19517
 23 O     0.07506    0.01123    0.04444
 24 O     0.00127   -0.00594    1.98043
 25 Ru    0.00283    0.02747   -2.41472
 26 Ru    0.00047    0.00351    1.51499
 27 O    -1.21473   -0.00606   -0.59600
 28 O     1.21348   -0.00529   -0.59509
 29 O     0.00081    0.00941   -0.21380
 30 O    -0.00074    0.00640    0.35843
 31 Ru   -0.00087    0.05368   -0.19230
 32 Ru   -0.00222   -0.05754    0.31390
 33 O    -0.84235   -0.00138    0.01100
 34 O     0.84408   -0.00341    0.01228
 35 O    -0.00265   -0.04850   -0.25616
 36 O    -0.02692   -0.01535    0.00770
 37 Ru    0.11049   -0.10799    0.10751
 38 Ru    0.00044    0.00438   -0.01651
 39 O    -0.00500   -0.01246    0.03289
 40 O     0.00235    0.00515    0.00377
 41 O    -0.01089   -0.02370    0.04472
 42 O     0.01895    0.01186   -0.00000
 43 Ru   -0.24118   -0.01874    0.03841
 44 Ru    0.10909    0.00286   -1.22335
 45 O     0.13477    0.83343   -0.19743
 46 O     0.17650   -0.03712    0.39004
 47 O     0.01736   -0.00648   -0.07434
 48 O     0.00117    0.02397    1.99938
 49 Ru   -0.00366   -0.01133   -2.40611
 50 Ru    0.00059    0.00723    1.49194
 51 O    -1.21394    0.00137   -0.59075
 52 O     1.21425    0.00129   -0.59008
 53 O     0.00053    0.01690   -0.20771
 54 O    -0.00075    0.00919    0.36747
 55 Ru    0.00077   -0.01424   -0.20323
 56 Ru   -0.00124    0.01042    0.30803
 57 O    -0.86221   -0.01399    0.02284
 58 O     0.86245   -0.01372    0.01894
 59 O    -0.00281    0.02432   -0.23363
 60 O    -0.02915   -0.03908   -0.05016
 61 Ru    0.01269    0.16395    0.01105
 62 Ru    0.00121    0.00221    0.00386
 63 O     0.00678    0.00141    0.01162
 64 O     0.00776    0.00226    0.01331
 65 O    -0.00878    0.01411    0.06625
 66 O     0.01515   -0.02010   -0.00242
 67 Ru   -0.04109    0.02851    0.07741
 68 Ru    0.09061    0.00125    0.03329
 69 O    -0.15705   -0.24820    0.24832
 70 O     0.23571   -0.24514    0.25949
 71 O     0.01994    0.01380   -0.04034
 72 O     0.53230    0.06006    4.88720
 73 N     0.03822   -1.16423   -1.23890
 74 O     0.45883   -0.68396   -0.94305
 75 N    -0.68289    1.64856    2.53874

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
                                  
               N                  
            O N                   
                    Ru            
          ORu   O     O           
        O   O    ORu              
         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      3.539395    1.595355   22.700394    ( 0.0000,  0.0000,  0.0000)
  73 N      2.424899    1.084584   25.056626    ( 0.0000,  0.0000,  0.0000)
  74 O      2.765833    2.287818   27.016549    ( 0.0000,  0.0000,  0.0000)
  75 N      2.687844    1.645741   25.972791    ( 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  02:52:09  -2.23   +inf  -539.306366    3      1      
iter:   2  02:55:48  -1.99  -2.20  -563.840342    36     1      
iter:   3  02:59:28  -2.29  -1.44  -539.351565    4      1      
iter:   4  03:03:09  -2.92  -2.15  -538.638938    4      1      
iter:   5  03:06:50  -3.41  -2.75  -538.567945    3      1      
iter:   6  03:10:30  -3.41  -2.95  -538.527979    3      1      
iter:   7  03:14:10  -3.79  -3.11  -538.524694    3      1      
iter:   8  03:17:50  -3.91  -3.10  -538.653928    2      1      
iter:   9  03:21:29  -3.87  -2.57  -538.521477    3      1      
iter:  10  03:25:10  -4.21  -3.18  -538.522899    3      1      
iter:  11  03:28:51  -4.42  -3.07  -538.518326    3      1      
iter:  12  03:32:30  -4.58  -3.55  -538.518458    3      1      
iter:  13  03:36:10  -4.57  -3.55  -538.513656    3      1      
iter:  14  03:39:49  -4.48  -3.40  -538.517990    3      1      
iter:  15  03:43:31  -5.09  -3.61  -538.515562    3      1      
iter:  16  03:47:10  -5.18  -3.76  -538.516293    2      1      
iter:  17  03:50:51  -5.53  -3.75  -538.515312    3      1      
iter:  18  03:54:31  -5.41  -3.97  -538.516912    3      1      
iter:  19  03:58:12  -5.70  -3.74  -538.514836    2      1      
iter:  20  04:01:52  -5.86  -4.06  -538.515553    2      1      
iter:  21  04:05:32  -5.92  -4.06  -538.515336    2      1      
iter:  22  04:09:12  -5.95  -4.06  -538.515051    2      1      
iter:  23  04:12:52  -6.20  -4.34  -538.514463    2      1      
iter:  24  04:16:32  -6.88  -4.44  -538.514978    2      1      
iter:  25  04:20:13  -7.16  -4.61  -538.514650    2      1      
iter:  26  04:23:54  -7.48  -4.70  -538.514808    2      1      

Converged after 26 iterations.

Dipole moment: (-54.584184, -38.941092, -0.021305) |e|*Ang

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

Kinetic:       +352.456631
Potential:     -517.417138
External:        +0.000000
XC:            -389.573870
Entropy (-ST):   -1.836622
Local:          +16.937881
--------------------------
Free energy:   -539.433119
Extrapolated:  -538.514808

Fermi level: -5.85700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.91409    0.14199
  0   346     -5.84162    0.10258
  0   347     -5.82924    0.09579
  0   348     -5.82170    0.09170

  1   345     -5.94777    0.31667
  1   346     -5.91062    0.28040
  1   347     -5.85244    0.21715
  1   348     -5.82868    0.19096



Forces in eV/Ang:
  0 O    -0.00441   -0.01296    2.00948
  1 Ru    0.00312   -0.01718   -2.38181
  2 Ru    0.00026   -0.01159    1.47808
  3 O    -1.15814    0.00495   -0.57124
  4 O     1.15653    0.00397   -0.57029
  5 O    -0.00141   -0.02557   -0.18476
  6 O    -0.00011   -0.02145    0.37816
  7 Ru   -0.00078   -0.02935   -0.16894
  8 Ru    0.00196    0.01672    0.21157
  9 O    -0.79425    0.00112    0.08088
 10 O     0.79588    0.00330    0.08272
 11 O    -0.00468   -0.00986   -0.22924
 12 O    -0.00810    0.06352   -0.02987
 13 Ru    0.12286   -0.07865   -0.05802
 14 Ru    0.00007   -0.00116   -0.01598
 15 O     0.00275    0.01572    0.02329
 16 O    -0.00802   -0.00176   -0.00626
 17 O    -0.11418    0.10471   -0.03348
 18 O     0.01934    0.03459    0.02049
 19 Ru   -0.20990    0.00454   -0.03868
 20 Ru   -1.13043   -0.22079   -5.58205
 21 O     0.18117   -0.45739   -0.29057
 22 O     0.07516    0.37361    0.19811
 23 O     0.07363    0.01170    0.06029
 24 O     0.00125   -0.00540    1.98001
 25 Ru    0.00287    0.02823   -2.41581
 26 Ru    0.00046    0.00418    1.51301
 27 O    -1.21461   -0.00583   -0.59766
 28 O     1.21333   -0.00506   -0.59676
 29 O     0.00078    0.00980   -0.21250
 30 O    -0.00073    0.00661    0.35887
 31 Ru   -0.00084    0.05424   -0.19210
 32 Ru   -0.00216   -0.05696    0.31446
 33 O    -0.84256   -0.00128    0.01103
 34 O     0.84427   -0.00331    0.01237
 35 O    -0.00259   -0.04846   -0.25617
 36 O    -0.02696   -0.01438    0.00736
 37 Ru    0.11073   -0.10985    0.10161
 38 Ru    0.00023    0.00447   -0.01776
 39 O    -0.00457   -0.01251    0.03184
 40 O     0.00195    0.00515    0.00278
 41 O    -0.01086   -0.02515    0.04319
 42 O     0.01904    0.01187    0.00119
 43 Ru   -0.24153   -0.01663    0.03102
 44 Ru    0.10894    0.01898   -1.21936
 45 O     0.15186    0.84837   -0.20717
 46 O     0.16977   -0.03786    0.38477
 47 O     0.01739   -0.00797   -0.06890
 48 O     0.00115    0.02347    1.99901
 49 Ru   -0.00366   -0.01131   -2.40818
 50 Ru    0.00059    0.00662    1.48999
 51 O    -1.21375    0.00141   -0.59229
 52 O     1.21407    0.00133   -0.59163
 53 O     0.00051    0.01653   -0.20639
 54 O    -0.00074    0.00903    0.36787
 55 Ru    0.00080   -0.01420   -0.20331
 56 Ru   -0.00123    0.01016    0.30860
 57 O    -0.86239   -0.01402    0.02276
 58 O     0.86261   -0.01374    0.01887
 59 O    -0.00275    0.02431   -0.23363
 60 O    -0.02924   -0.04078   -0.05037
 61 Ru    0.01292    0.16455    0.00789
 62 Ru    0.00097    0.00189    0.00285
 63 O     0.00670    0.00142    0.01084
 64 O     0.00760    0.00227    0.01250
 65 O    -0.00861    0.01498    0.06465
 66 O     0.01511   -0.02007   -0.00157
 67 Ru   -0.04114    0.02814    0.07717
 68 Ru    0.08956   -0.01726    0.03535
 69 O    -0.15793   -0.24833    0.25207
 70 O     0.23801   -0.24554    0.26324
 71 O     0.01974    0.01474   -0.03373
 72 O     0.71058    0.04623    5.96558
 73 N    -0.45000   -2.30145   -3.24788
 74 O     0.49632   -0.96200   -1.60180
 75 N    -0.16588    3.13645    5.19927

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               O                  
                                  
               N                  
            O N                   
                    Ru            
          ORu   O     O           
        O   O    ORu              
         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      3.534843    1.599203   22.686427    ( 0.0000,  0.0000,  0.0000)
  73 N      2.399359    1.077181   25.086507    ( 0.0000,  0.0000,  0.0000)
  74 O      2.769112    2.281889   27.031511    ( 0.0000,  0.0000,  0.0000)
  75 N      2.686970    1.639786   25.972827    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:53:53  -2.20   +inf  -539.160469    3      1      
iter:   2  04:57:35  -1.94  -2.18  -566.683962    36     1      
iter:   3  05:01:16  -2.25  -1.42  -539.137921    4      1      
iter:   4  05:04:56  -2.88  -2.13  -538.398800    4      1      
iter:   5  05:08:37  -3.43  -2.79  -538.355568    3      1      
iter:   6  05:12:17  -3.46  -2.87  -538.303613    3      1      
iter:   7  05:15:59  -3.79  -3.12  -538.300458    3      1      
iter:   8  05:19:38  -4.15  -3.06  -538.341898    3      1      
iter:   9  05:23:18  -4.02  -2.82  -538.295906    3      1      
iter:  10  05:26:58  -4.18  -3.31  -538.299665    3      1      
iter:  11  05:30:37  -4.37  -3.06  -538.293422    3      1      
iter:  12  05:34:16  -4.76  -3.52  -538.293270    3      1      
iter:  13  05:37:56  -4.57  -3.62  -538.289447    3      1      
iter:  14  05:41:38  -4.51  -3.39  -538.293284    3      1      
iter:  15  05:45:18  -5.03  -3.70  -538.290517    3      1      
iter:  16  05:48:57  -5.30  -4.02  -538.291149    2      1      
iter:  17  05:52:38  -5.80  -3.82  -538.291555    3      1      
iter:  18  05:56:17  -5.61  -3.82  -538.292553    2      1      
iter:  19  05:59:57  -5.88  -3.80  -538.290029    3      1      
iter:  20  06:03:38  -5.85  -4.00  -538.291918    2      1      
iter:  21  06:07:19  -6.12  -3.94  -538.290903    2      1      
iter:  22  06:10:59  -6.34  -4.28  -538.290670    2      1      
iter:  23  06:14:40  -6.28  -4.32  -538.290691    2      1      
iter:  24  06:18:21  -6.72  -4.23  -538.290794    2      1      
iter:  25  06:22:04  -7.00  -4.54  -538.290341    2      1      
iter:  26  06:25:48  -7.21  -4.46  -538.291005    2      1      
iter:  27  06:29:33  -7.30  -4.42  -538.290820    2      1      
iter:  28  06:33:17  -7.07  -4.54  -538.290527    2      1      
iter:  29  06:37:01  -7.20  -4.65  -538.290634    2      1      
iter:  30  06:40:44  -7.47  -4.62  -538.290679    2      1      

Converged after 30 iterations.

Dipole moment: (-54.584108, -38.979417, -0.042001) |e|*Ang

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

Kinetic:       +356.621833
Potential:     -520.711751
External:        +0.000000
XC:            -390.190689
Entropy (-ST):   -1.835439
Local:          +16.907648
--------------------------
Free energy:   -539.208399
Extrapolated:  -538.290679

Fermi level: -5.87579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.93308    0.14210
  0   346     -5.86064    0.10271
  0   347     -5.84845    0.09602
  0   348     -5.84083    0.09188

  1   345     -5.96586    0.31604
  1   346     -5.92956    0.28056
  1   347     -5.87044    0.21628
  1   348     -5.84749    0.19098



Forces in eV/Ang:
  0 O    -0.00440   -0.01270    2.00923
  1 Ru    0.00316   -0.01605   -2.38513
  2 Ru    0.00025   -0.01118    1.47815
  3 O    -1.15808    0.00544   -0.57072
  4 O     1.15644    0.00447   -0.56977
  5 O    -0.00144   -0.02535   -0.18578
  6 O    -0.00010   -0.02134    0.37625
  7 Ru   -0.00079   -0.02853   -0.16993
  8 Ru    0.00210    0.01690    0.21036
  9 O    -0.79382    0.00142    0.08021
 10 O     0.79544    0.00359    0.08205
 11 O    -0.00469   -0.00979   -0.22899
 12 O    -0.00817    0.06376   -0.02955
 13 Ru    0.12301   -0.07792   -0.06232
 14 Ru    0.00008   -0.00084   -0.01536
 15 O     0.00343    0.01623    0.02439
 16 O    -0.00868   -0.00134   -0.00528
 17 O    -0.11267    0.10693   -0.04361
 18 O     0.01977    0.03470    0.02230
 19 Ru   -0.20851    0.00405   -0.04992
 20 Ru   -1.36808   -0.25211   -6.62491
 21 O     0.18794   -0.45756   -0.28815
 22 O     0.07368    0.37976    0.19489
 23 O     0.07245    0.01211    0.07560
 24 O     0.00122   -0.00644    1.97990
 25 Ru    0.00292    0.02758   -2.41958
 26 Ru    0.00046    0.00295    1.51285
 27 O    -1.21449   -0.00619   -0.59706
 28 O     1.21319   -0.00542   -0.59616
 29 O     0.00076    0.00894   -0.21292
 30 O    -0.00072    0.00636    0.35744
 31 Ru   -0.00087    0.05374   -0.19314
 32 Ru   -0.00208   -0.05743    0.31369
 33 O    -0.84215   -0.00156    0.01030
 34 O     0.84386   -0.00355    0.01164
 35 O    -0.00254   -0.04872   -0.25597
 36 O    -0.02695   -0.01374    0.00753
 37 Ru    0.11061   -0.11184    0.09904
 38 Ru    0.00008    0.00397   -0.01635
 39 O    -0.00425   -0.01280    0.03279
 40 O     0.00168    0.00482    0.00364
 41 O    -0.01090   -0.02641    0.04495
 42 O     0.01914    0.01068    0.00237
 43 Ru   -0.24140   -0.01453    0.02381
 44 Ru    0.10827    0.03406   -1.22311
 45 O     0.16898    0.86234   -0.22140
 46 O     0.16192   -0.03767    0.37299
 47 O     0.01741   -0.00985   -0.06565
 48 O     0.00113    0.02425    1.99912
 49 Ru   -0.00363   -0.01174   -2.41056
 50 Ru    0.00058    0.00747    1.48973
 51 O    -1.21377    0.00122   -0.59183
 52 O     1.21410    0.00115   -0.59117
 53 O     0.00049    0.01712   -0.20683
 54 O    -0.00073    0.00916    0.36666
 55 Ru    0.00079   -0.01452   -0.20424
 56 Ru   -0.00119    0.01063    0.30793
 57 O    -0.86195   -0.01413    0.02224
 58 O     0.86213   -0.01386    0.01833
 59 O    -0.00270    0.02453   -0.23340
 60 O    -0.02925   -0.04208   -0.05030
 61 Ru    0.01305    0.16519    0.00831
 62 Ru    0.00075    0.00210    0.00437
 63 O     0.00693    0.00125    0.01187
 64 O     0.00715    0.00211    0.01342
 65 O    -0.00849    0.01558    0.06670
 66 O     0.01508   -0.01900   -0.00075
 67 Ru   -0.04094    0.02737    0.07371
 68 Ru    0.08797   -0.03523    0.03125
 69 O    -0.15854   -0.24901    0.24953
 70 O     0.24012   -0.24651    0.26049
 71 O     0.01971    0.01612   -0.02886
 72 O     0.91890    0.03681    7.13176
 73 N    -1.12784   -3.60678   -5.43616
 74 O     0.55675   -1.20135   -2.10817
 75 N     0.46229    4.68396    7.84309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
               N                  
            O N                   
                    Ru            
          ORu   O     O           
        O   O    ORu              
         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      3.530350    1.603023   22.675180    ( 0.0000,  0.0000,  0.0000)
  73 N      2.372193    1.071176   25.115246    ( 0.0000,  0.0000,  0.0000)
  74 O      2.773007    2.278330   27.045942    ( 0.0000,  0.0000,  0.0000)
  75 N      2.686013    1.633361   25.972564    ( 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  07:13:19  -2.21   +inf  -538.694598    4      1      
iter:   2  07:17:01  -2.03  -2.24  -563.458297    36     1      
iter:   3  07:20:40  -2.33  -1.44  -538.414912    4      1      
iter:   4  07:24:22  -2.93  -2.29  -538.112916    4      1      
iter:   5  07:28:02  -3.51  -2.79  -538.061603    3      1      
iter:   6  07:31:41  -3.51  -2.99  -538.027114    3      1      
iter:   7  07:35:23  -3.75  -3.23  -538.024220    2      1      
iter:   8  07:39:03  -4.22  -3.06  -538.094240    3      1      
iter:   9  07:42:43  -4.03  -2.71  -538.023090    3      1      
iter:  10  07:46:24  -4.19  -3.29  -538.025714    3      1      
iter:  11  07:50:05  -4.38  -3.14  -538.019123    3      1      
iter:  12  07:53:45  -4.75  -3.54  -538.020428    3      1      
iter:  13  07:57:24  -4.62  -3.59  -538.015894    3      1      
iter:  14  08:01:05  -4.57  -3.38  -538.018674    3      1      
iter:  15  08:04:45  -5.02  -3.84  -538.017431    3      1      
iter:  16  08:08:32  -5.12  -3.98  -538.018034    2      1      
iter:  17  08:12:10  -5.81  -3.92  -538.017147    3      1      
iter:  18  08:15:50  -5.64  -3.96  -538.018852    2      1      
iter:  19  08:19:32  -6.07  -3.86  -538.016902    2      1      
iter:  20  08:23:12  -6.23  -4.09  -538.017338    2      1      
iter:  21  08:26:51  -6.11  -4.30  -538.017849    2      1      
iter:  22  08:30:32  -6.23  -4.15  -538.017354    2      1      
iter:  23  08:34:14  -6.62  -4.62  -538.016996    2      1      
iter:  24  08:37:56  -7.15  -4.48  -538.017429    2      1      
iter:  25  08:41:40  -7.47  -4.63  -538.017093    2      1      

Converged after 25 iterations.

Dipole moment: (-54.583958, -39.009980, -0.071147) |e|*Ang

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

Kinetic:       +360.386663
Potential:     -523.642297
External:        +0.000000
XC:            -390.722229
Entropy (-ST):   -1.834756
Local:          +16.878148
--------------------------
Free energy:   -538.934471
Extrapolated:  -538.017093

Fermi level: -5.90175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95905    0.14210
  0   346     -5.88652    0.10267
  0   347     -5.87476    0.09620
  0   348     -5.86706    0.09203

  1   345     -5.99141    0.31567
  1   346     -5.95565    0.28069
  1   347     -5.89580    0.21561
  1   348     -5.87324    0.19076



Forces in eV/Ang:
  0 O    -0.00437   -0.01266    2.01018
  1 Ru    0.00320   -0.01557   -2.38793
  2 Ru    0.00024   -0.01105    1.47832
  3 O    -1.15832    0.00565   -0.57128
  4 O     1.15667    0.00469   -0.57034
  5 O    -0.00148   -0.02527   -0.18612
  6 O    -0.00008   -0.02134    0.37647
  7 Ru   -0.00076   -0.02828   -0.16984
  8 Ru    0.00219    0.01691    0.21043
  9 O    -0.79417    0.00146    0.08022
 10 O     0.79576    0.00364    0.08208
 11 O    -0.00467   -0.00979   -0.22916
 12 O    -0.00825    0.06406   -0.02959
 13 Ru    0.12316   -0.07652   -0.06805
 14 Ru    0.00002   -0.00047   -0.01660
 15 O     0.00355    0.01657    0.02392
 16 O    -0.00882   -0.00102   -0.00579
 17 O    -0.11054    0.10956   -0.05326
 18 O     0.02005    0.03481    0.02401
 19 Ru   -0.20683    0.00395   -0.06583
 20 Ru   -1.57277   -0.28918   -7.55852
 21 O     0.19154   -0.45518   -0.28316
 22 O     0.07445    0.38580    0.19414
 23 O     0.07137    0.01249    0.08468
 24 O     0.00119   -0.00687    1.98091
 25 Ru    0.00295    0.02730   -2.42250
 26 Ru    0.00046    0.00243    1.51283
 27 O    -1.21468   -0.00637   -0.59760
 28 O     1.21336   -0.00561   -0.59671
 29 O     0.00073    0.00852   -0.21278
 30 O    -0.00071    0.00632    0.35785
 31 Ru   -0.00085    0.05357   -0.19304
 32 Ru   -0.00202   -0.05753    0.31404
 33 O    -0.84251   -0.00166    0.01032
 34 O     0.84420   -0.00363    0.01169
 35 O    -0.00249   -0.04882   -0.25609
 36 O    -0.02697   -0.01310    0.00775
 37 Ru    0.11059   -0.11460    0.09536
 38 Ru   -0.00004    0.00329   -0.01706
 39 O    -0.00439   -0.01298    0.03210
 40 O     0.00184    0.00455    0.00296
 41 O    -0.01109   -0.02764    0.04464
 42 O     0.01925    0.00983    0.00340
 43 Ru   -0.24084   -0.01286    0.01244
 44 Ru    0.10800    0.04670   -1.22471
 45 O     0.18293    0.87365   -0.23321
 46 O     0.15622   -0.03761    0.36366
 47 O     0.01738   -0.01175   -0.06525
 48 O     0.00111    0.02461    2.00025
 49 Ru   -0.00362   -0.01192   -2.41292
 50 Ru    0.00058    0.00786    1.48966
 51 O    -1.21403    0.00120   -0.59236
 52 O     1.21437    0.00113   -0.59171
 53 O     0.00047    0.01740   -0.20669
 54 O    -0.00072    0.00920    0.36713
 55 Ru    0.00081   -0.01463   -0.20412
 56 Ru   -0.00116    0.01099    0.30833
 57 O    -0.86231   -0.01416    0.02228
 58 O     0.86247   -0.01388    0.01838
 59 O    -0.00266    0.02465   -0.23349
 60 O    -0.02927   -0.04341   -0.05011
 61 Ru    0.01321    0.16559    0.00656
 62 Ru    0.00058    0.00242    0.00377
 63 O     0.00659    0.00115    0.01126
 64 O     0.00727    0.00203    0.01271
 65 O    -0.00852    0.01631    0.06571
 66 O     0.01507   -0.01828   -0.00006
 67 Ru   -0.04084    0.02681    0.06707
 68 Ru    0.08689   -0.05058    0.02864
 69 O    -0.15998   -0.24940    0.24902
 70 O     0.24247   -0.24722    0.25981
 71 O     0.01948    0.01747   -0.02732
 72 O     1.08375    0.04817    8.13835
 73 N    -1.98884   -5.00745   -7.61496
 74 O     0.57775   -1.45725   -2.61892
 75 N     1.30369    6.35455   10.45085

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
               N                  
            O N                   
                    Ru            
          ORu   O     O           
        O   O    ORu              
         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      3.524849    1.606746   22.664353    ( 0.0000,  0.0000,  0.0000)
  73 N      2.342921    1.066282   25.142065    ( 0.0000,  0.0000,  0.0000)
  74 O      2.776488    2.274670   27.058605    ( 0.0000,  0.0000,  0.0000)
  75 N      2.686466    1.626829   25.971823    ( 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  09:28:07  -2.22   +inf  -538.556373    3      1      
iter:   2  09:31:46  -1.91  -2.18  -571.315095    37     1      
iter:   3  09:35:25  -2.23  -1.39  -538.093719    4      1      
iter:   4  09:39:06  -2.89  -2.28  -537.787275    4      1      
iter:   5  09:42:47  -3.51  -2.82  -537.750908    3      1      
iter:   6  09:46:29  -3.64  -2.97  -537.720908    2      1      
iter:   7  09:50:10  -3.82  -3.22  -537.714285    3      1      
iter:   8  09:53:50  -4.24  -3.04  -537.721035    2      1      
iter:   9  09:57:31  -4.24  -3.23  -537.710294    2      1      
iter:  10  10:01:13  -4.27  -3.48  -537.710139    3      1      
iter:  11  10:04:54  -4.76  -3.27  -537.708707    3      1      
iter:  12  10:08:35  -4.91  -3.49  -537.711147    2      1      
iter:  13  10:12:16  -4.81  -3.53  -537.705593    3      1      
iter:  14  10:15:58  -4.88  -3.38  -537.707472    3      1      
iter:  15  10:19:38  -4.82  -3.89  -537.708419    3      1      
iter:  16  10:23:19  -5.13  -3.86  -537.707299    2      1      
iter:  17  10:26:58  -5.74  -3.92  -537.708461    3      1      
iter:  18  10:30:40  -5.69  -3.75  -537.708801    2      1      
iter:  19  10:34:20  -5.90  -3.89  -537.707439    2      1      
iter:  20  10:38:02  -5.96  -4.20  -537.707158    2      1      
iter:  21  10:41:44  -6.18  -4.32  -537.707849    2      1      
iter:  22  10:45:28  -6.43  -4.25  -537.707122    2      1      
iter:  23  10:49:13  -6.52  -4.38  -537.707479    2      1      
iter:  24  10:52:44  -6.68  -4.22  -537.707331    2      1      
iter:  25  10:56:09  -6.94  -4.67  -537.707335    2      1      
iter:  26  10:59:34  -7.08  -4.81  -537.707007    2      1      
iter:  27  11:02:59  -7.43  -4.45  -537.707364    2      1      

Converged after 27 iterations.

Dipole moment: (-54.583505, -39.039577, -0.095907) |e|*Ang

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

Kinetic:       +364.177632
Potential:     -526.595609
External:        +0.000000
XC:            -391.221130
Entropy (-ST):   -1.833373
Local:          +16.848429
--------------------------
Free energy:   -538.624051
Extrapolated:  -537.707364

Fermi level: -5.92363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98074    0.14200
  0   346     -5.90850    0.10272
  0   347     -5.89672    0.09625
  0   348     -5.88902    0.09207

  1   345     -6.01288    0.31529
  1   346     -5.97755    0.28072
  1   347     -5.91725    0.21513
  1   348     -5.89507    0.19070



Forces in eV/Ang:
  0 O    -0.00433   -0.01303    2.01121
  1 Ru    0.00322   -0.01679   -2.38499
  2 Ru    0.00024   -0.01150    1.47742
  3 O    -1.15829    0.00523   -0.57070
  4 O     1.15663    0.00429   -0.56977
  5 O    -0.00152   -0.02555   -0.18512
  6 O    -0.00007   -0.02139    0.37738
  7 Ru   -0.00073   -0.02910   -0.16879
  8 Ru    0.00230    0.01660    0.21201
  9 O    -0.79403    0.00135    0.08083
 10 O     0.79560    0.00352    0.08270
 11 O    -0.00464   -0.00984   -0.22865
 12 O    -0.00834    0.06416   -0.03016
 13 Ru    0.12284   -0.07580   -0.07293
 14 Ru   -0.00011   -0.00060   -0.01734
 15 O     0.00416    0.01650    0.02397
 16 O    -0.00944   -0.00108   -0.00551
 17 O    -0.10638    0.11214   -0.06568
 18 O     0.02007    0.03416    0.02508
 19 Ru   -0.20469    0.00178   -0.07354
 20 Ru   -1.77920   -0.33129   -8.52330
 21 O     0.19628   -0.45096   -0.27701
 22 O     0.07265    0.38923    0.19231
 23 O     0.06971    0.01220    0.09441
 24 O     0.00116   -0.00595    1.98157
 25 Ru    0.00298    0.02814   -2.41896
 26 Ru    0.00046    0.00358    1.51203
 27 O    -1.21465   -0.00608   -0.59704
 28 O     1.21333   -0.00534   -0.59616
 29 O     0.00069    0.00916   -0.21140
 30 O    -0.00070    0.00654    0.35842
 31 Ru   -0.00084    0.05405   -0.19187
 32 Ru   -0.00194   -0.05680    0.31568
 33 O    -0.84239   -0.00161    0.01098
 34 O     0.84406   -0.00356    0.01237
 35 O    -0.00244   -0.04876   -0.25561
 36 O    -0.02687   -0.01222    0.00723
 37 Ru    0.11016   -0.11704    0.09216
 38 Ru   -0.00025    0.00366   -0.01705
 39 O    -0.00398   -0.01293    0.03186
 40 O     0.00142    0.00451    0.00300
 41 O    -0.01103   -0.02862    0.04785
 42 O     0.01906    0.01020    0.00416
 43 Ru   -0.23952   -0.01008    0.00702
 44 Ru    0.10726    0.06104   -1.22241
 45 O     0.19787    0.88235   -0.24313
 46 O     0.14782   -0.03529    0.35315
 47 O     0.01727   -0.01198   -0.06448
 48 O     0.00108    0.02404    2.00084
 49 Ru   -0.00361   -0.01157   -2.41101
 50 Ru    0.00058    0.00714    1.48902
 51 O    -1.21393    0.00134   -0.59170
 52 O     1.21428    0.00127   -0.59106
 53 O     0.00043    0.01699   -0.20531
 54 O    -0.00071    0.00906    0.36751
 55 Ru    0.00083   -0.01431   -0.20327
 56 Ru   -0.00112    0.01081    0.30992
 57 O    -0.86214   -0.01414    0.02275
 58 O     0.86226   -0.01386    0.01885
 59 O    -0.00260    0.02469   -0.23306
 60 O    -0.02919   -0.04472   -0.05038
 61 Ru    0.01333    0.16640    0.00578
 62 Ru    0.00033    0.00212    0.00414
 63 O     0.00658    0.00128    0.01141
 64 O     0.00702    0.00216    0.01284
 65 O    -0.00830    0.01708    0.06828
 66 O     0.01479   -0.01797    0.00042
 67 Ru   -0.04074    0.02682    0.06849
 68 Ru    0.08555   -0.06751    0.02760
 69 O    -0.16109   -0.24953    0.24952
 70 O     0.24439   -0.24765    0.26046
 71 O     0.01930    0.01791   -0.02502
 72 O     1.24313    0.07529    9.14833
 73 N    -2.97985   -6.30705   -9.53289
 74 O     0.63051   -1.57219   -2.96914
 75 N     2.19713    7.81338   12.68219

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
               N                  
            O N                   
                    Ru            
          ORu   O     O           
        O   O    ORu              
         Ru   O     O             
          O Ru  Ru                
       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      3.520073    1.612852   22.673365    ( 0.0000,  0.0000,  0.0000)
  73 N      2.309993    1.073132   25.163716    ( 0.0000,  0.0000,  0.0000)
  74 O      2.784361    2.285660   27.073006    ( 0.0000,  0.0000,  0.0000)
  75 N      2.689115    1.636616   25.961458    ( 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  12:41:40  -2.07   +inf  -537.640970    4      1      
iter:   2  12:44:38  -2.49  -2.54  -542.136253    3      1      
iter:   3  12:47:35  -2.77  -1.80  -537.628455    3      1      
iter:   4  12:50:33  -3.16  -2.55  -537.622015    3      1      
iter:   5  12:53:30  -3.43  -2.63  -537.540497    3      1      
iter:   6  12:56:28  -3.47  -3.10  -537.517097    3      1      
iter:   7  12:59:25  -3.57  -3.16  -537.517099    3      1      
iter:   8  13:02:23  -3.79  -3.35  -537.521743    3      1      
iter:   9  13:05:20  -4.39  -3.33  -537.514879    2      1      
iter:  10  13:08:18  -4.81  -3.54  -537.516402    3      1      
iter:  11  13:11:15  -4.45  -3.62  -537.517859    3      1      
iter:  12  13:14:13  -4.22  -3.35  -537.516364    2      1      
iter:  13  13:17:11  -4.88  -3.51  -537.513505    3      1      
iter:  14  13:20:23  -5.30  -4.18  -537.513474    2      1      
iter:  15  13:23:39  -5.43  -4.24  -537.514703    2      1      
