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

User:   hao@node040.cluster
Date:   Thu Feb 10 11:26:35 2022
Arch:   x86_64
Pid:    23485
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: 97.93 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                 
                N                 
            O                     
          O         Ru            
           Ru   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.265663    1.498147   22.846726    ( 0.0000,  0.0000,  0.0000)
  73 N      2.779159    3.479207   24.791317    ( 0.0000,  0.0000,  0.0000)
  74 O      2.899203    2.612339   26.950268    ( 0.0000,  0.0000,  0.0000)
  75 N      2.840612    3.060547   25.838680    ( 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  11:31:48  +0.80   +inf  -659.465661    4      1      
iter:   2  11:35:44  -0.05  -1.02  -655.604600    3      1      
iter:   3  11:39:40  -0.11  -1.01  -886.244984    36     1      
iter:   4  11:43:36  -0.08  -0.95  -674.811827    39     1      
iter:   5  11:47:33  -0.35  -1.10  -569.154260    39     1      
iter:   6  11:51:22  -0.58  -1.28  -544.291916    38     1      
iter:   7  11:54:47  -1.38  -1.44  -545.938572    37     1      
iter:   8  11:58:13  -1.85  -1.42  -541.511972    3      1      
iter:   9  12:01:38  -2.18  -1.50  -541.462408    4      1      
iter:  10  12:05:03  -2.02  -1.51  -541.803367    4      1      
iter:  11  12:08:29  -1.76  -1.53  -546.987507    3      1      
iter:  12  12:11:54  -1.55  -1.48  -552.172449    36     1      
iter:  13  12:15:39  -2.08  -1.46  -543.618204    4      1      
iter:  14  12:19:51  -2.08  -1.60  -550.473041    4      1      
iter:  15  12:24:03  -2.06  -1.53  -545.521638    4      1      
iter:  16  12:28:14  -2.10  -1.64  -540.369852    35     1      
iter:  17  12:32:11  -1.87  -1.94  -544.693961    3      1      
iter:  18  12:35:52  -2.39  -1.67  -539.575148    3      1      
iter:  19  12:39:34  -2.37  -2.06  -539.720613    3      1      
iter:  20  12:43:17  -2.66  -2.05  -539.729990    4      1      
iter:  21  12:46:59  -3.11  -2.10  -539.280981    3      1      
iter:  22  12:50:42  -3.21  -2.33  -539.280734    3      1      
iter:  23  12:54:25  -3.47  -2.47  -539.294723    3      1      
iter:  24  12:58:07  -3.58  -2.53  -539.247210    3      1      
iter:  25  13:01:50  -4.15  -2.60  -539.216351    3      1      
iter:  26  13:05:33  -4.06  -2.78  -539.210649    3      1      
iter:  27  13:09:15  -4.00  -3.02  -539.211015    3      1      
iter:  28  13:12:58  -4.44  -2.93  -539.209629    3      1      
iter:  29  13:16:40  -4.69  -3.13  -539.209189    3      1      
iter:  30  13:20:22  -4.79  -3.15  -539.207426    3      1      
iter:  31  13:24:05  -4.70  -3.27  -539.207327    3      1      
iter:  32  13:27:48  -4.83  -3.46  -539.212418    2      1      
iter:  33  13:31:31  -5.35  -3.33  -539.205863    2      1      
iter:  34  13:35:13  -5.75  -3.57  -539.207934    2      1      
iter:  35  13:38:51  -5.58  -3.60  -539.206572    3      1      
iter:  36  13:42:07  -5.70  -3.59  -539.207643    3      1      
iter:  37  13:45:23  -6.05  -3.71  -539.206240    2      1      
iter:  38  13:48:41  -6.15  -3.92  -539.207448    2      1      
iter:  39  13:52:36  -6.23  -3.85  -539.205894    2      1      
iter:  40  13:56:30  -6.19  -4.03  -539.206416    2      1      
iter:  41  14:00:25  -6.27  -4.14  -539.206026    2      1      
iter:  42  14:04:15  -6.51  -4.09  -539.206809    2      1      
iter:  43  14:07:56  -6.61  -4.16  -539.206253    2      1      
iter:  44  14:11:39  -6.78  -4.35  -539.206919    2      1      
iter:  45  14:15:21  -7.06  -4.28  -539.206475    2      1      
iter:  46  14:19:04  -7.17  -4.50  -539.206557    2      1      
iter:  47  14:22:44  -7.29  -4.55  -539.206474    2      1      
iter:  48  14:26:24  -7.67  -4.54  -539.206758    2      1      

Converged after 48 iterations.

Dipole moment: (-54.574167, -38.045960, -0.078257) |e|*Ang

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

Kinetic:       +336.153257
Potential:     -504.383964
External:        +0.000000
XC:            -387.147796
Entropy (-ST):   -1.846811
Local:          +17.095151
--------------------------
Free energy:   -540.130164
Extrapolated:  -539.206758

Fermi level: -5.90751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97143    0.14546
  0   346     -5.89053    0.10170
  0   347     -5.87668    0.09412
  0   348     -5.86609    0.08843

  1   345     -5.99743    0.31590
  1   346     -5.96380    0.28316
  1   347     -5.90319    0.21742
  1   348     -5.87870    0.19043



Forces in eV/Ang:
  0 O    -0.00079   -0.01127    2.01791
  1 Ru    0.00029   -0.01689   -2.37579
  2 Ru    0.00001   -0.01136    1.47606
  3 O    -1.15178    0.00410   -0.56424
  4 O     1.15164    0.00396   -0.56409
  5 O    -0.00024   -0.02486   -0.19123
  6 O    -0.00004   -0.02158    0.37566
  7 Ru    0.00007   -0.02702   -0.16934
  8 Ru    0.00037    0.01973    0.21245
  9 O    -0.79974    0.00273    0.08358
 10 O     0.79994    0.00295    0.08360
 11 O    -0.00124   -0.00999   -0.23379
 12 O    -0.00113    0.05007   -0.02399
 13 Ru    0.02338   -0.00365   -0.00217
 14 Ru    0.00013   -0.00439   -0.00231
 15 O    -0.00826    0.00323    0.00833
 16 O     0.00856   -0.00023    0.00317
 17 O    -0.02193    0.00479    0.01780
 18 O     0.00097    0.04065    0.00071
 19 Ru   -0.03460   -0.00882    0.06223
 20 Ru    0.03227   -0.06928   -0.06934
 21 O     0.09183   -0.10635   -0.12406
 22 O    -0.05078    0.02565   -0.03073
 23 O     0.01258    0.00722   -0.04044
 24 O     0.00025   -0.00638    1.98973
 25 Ru    0.00065    0.02568   -2.41136
 26 Ru    0.00007    0.00342    1.51074
 27 O    -1.20937   -0.00495   -0.59103
 28 O     1.20909   -0.00477   -0.59082
 29 O    -0.00007    0.00786   -0.21659
 30 O    -0.00015    0.00636    0.35508
 31 Ru    0.00026    0.05306   -0.19319
 32 Ru   -0.00011   -0.05947    0.31321
 33 O    -0.84755   -0.00182    0.01272
 34 O     0.84776   -0.00229    0.01286
 35 O    -0.00124   -0.04853   -0.26344
 36 O    -0.00390   -0.00249    0.00974
 37 Ru    0.01755   -0.11778    0.09850
 38 Ru    0.00034    0.00376   -0.01894
 39 O    -0.00692   -0.00185    0.01975
 40 O     0.00811    0.00134    0.01500
 41 O     0.00258   -0.00092    0.07780
 42 O     0.00350    0.00362   -0.00382
 43 Ru   -0.02909   -0.00718    0.11187
 44 Ru    0.00916   -0.05988   -1.17153
 45 O    -0.17968    0.27448    0.25042
 46 O     0.21250    0.16333    0.31755
 47 O    -0.00503    0.00704   -0.14717
 48 O     0.00015    0.02333    2.00612
 49 Ru   -0.00052   -0.00944   -2.40250
 50 Ru    0.00005    0.00717    1.48717
 51 O    -1.20839    0.00127   -0.58643
 52 O     1.20843    0.00125   -0.58631
 53 O     0.00018    0.01890   -0.20963
 54 O    -0.00014    0.00886    0.36420
 55 Ru    0.00048   -0.01434   -0.20343
 56 Ru   -0.00033    0.00436    0.30532
 57 O    -0.86762   -0.01318    0.02289
 58 O     0.86771   -0.01305    0.02208
 59 O    -0.00110    0.02321   -0.24209
 60 O    -0.00492   -0.03539   -0.03613
 61 Ru    0.00233    0.13668    0.01098
 62 Ru    0.00088    0.00741   -0.00393
 63 O    -0.00051    0.00352    0.01183
 64 O     0.00483    0.00335    0.01202
 65 O    -0.00219    0.01295    0.05668
 66 O     0.00340   -0.02140   -0.00206
 67 Ru   -0.00334    0.00893    0.13219
 68 Ru    0.01483    0.09049    0.05020
 69 O    -0.17235   -0.23270    0.24314
 70 O     0.18635   -0.23344    0.24334
 71 O     0.00436    0.01013   -0.07031
 72 O    -0.07379    0.02679    0.09308
 73 N    -0.06015    0.50657   -0.80291
 74 O     0.01280    0.17450   -0.34963
 75 N     0.04292   -0.48675    1.38395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.265046    1.498583   22.848018    ( 0.0000,  0.0000,  0.0000)
  73 N      2.778207    3.483831   24.779835    ( 0.0000,  0.0000,  0.0000)
  74 O      2.899237    2.614515   26.945221    ( 0.0000,  0.0000,  0.0000)
  75 N      2.841077    3.052004   25.858495    ( 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  15:59:57  -2.32   +inf  -540.562552    4      1      
iter:   2  16:03:33  -1.61  -2.00  -601.563268    3      1      
iter:   3  16:07:10  -1.96  -1.29  -539.860949    34     1      
iter:   4  16:10:45  -2.73  -2.24  -539.310502    3      1      
iter:   5  16:14:22  -2.94  -2.67  -539.213052    3      1      
iter:   6  16:17:59  -3.01  -2.87  -539.238045    3      1      
iter:   7  16:21:35  -3.64  -2.70  -539.215671    3      1      
iter:   8  16:25:12  -3.63  -2.87  -539.183012    3      1      
iter:   9  16:28:46  -3.99  -3.29  -539.178701    3      1      
iter:  10  16:32:16  -4.13  -3.33  -539.182473    3      1      
iter:  11  16:35:30  -3.73  -3.13  -539.210745    3      1      
iter:  12  16:38:44  -4.00  -2.65  -539.164081    3      1      
iter:  13  16:41:58  -4.60  -3.48  -539.165794    3      1      
iter:  14  16:45:34  -4.80  -3.28  -539.163567    2      1      
iter:  15  16:49:18  -4.95  -3.44  -539.164601    3      1      
iter:  16  16:53:02  -5.07  -3.69  -539.165934    3      1      
iter:  17  16:56:46  -5.62  -3.87  -539.164107    2      1      
iter:  18  17:00:26  -5.38  -3.60  -539.167844    3      1      
iter:  19  17:04:02  -5.48  -3.75  -539.165901    2      1      
iter:  20  17:07:39  -5.92  -4.06  -539.166026    2      1      
iter:  21  17:11:15  -6.06  -4.05  -539.166319    2      1      
iter:  22  17:14:52  -6.54  -4.41  -539.166196    2      1      
iter:  23  17:18:30  -6.69  -4.42  -539.165581    2      1      
iter:  24  17:22:06  -6.68  -4.20  -539.166838    2      1      
iter:  25  17:25:43  -6.84  -4.21  -539.166122    2      1      
iter:  26  17:29:19  -7.10  -4.55  -539.166312    2      1      
iter:  27  17:32:56  -7.00  -4.48  -539.166315    2      1      
iter:  28  17:36:33  -7.12  -4.68  -539.166234    2      1      
iter:  29  17:40:09  -7.46  -4.89  -539.166106    2      1      

Converged after 29 iterations.

Dipole moment: (-54.572137, -38.072986, 0.006087) |e|*Ang

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

Kinetic:       +334.445395
Potential:     -503.035898
External:        +0.000000
XC:            -386.772332
Entropy (-ST):   -1.847279
Local:          +17.120369
--------------------------
Free energy:   -540.089745
Extrapolated:  -539.166106

Fermi level: -5.83285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.89682    0.14549
  0   346     -5.81573    0.10162
  0   347     -5.80195    0.09408
  0   348     -5.79176    0.08860

  1   345     -5.92266    0.31580
  1   346     -5.88926    0.28329
  1   347     -5.82839    0.21726
  1   348     -5.80384    0.19021



Forces in eV/Ang:
  0 O    -0.00079   -0.01093    2.01170
  1 Ru    0.00028   -0.01680   -2.37960
  2 Ru    0.00001   -0.01095    1.48034
  3 O    -1.15758    0.00418   -0.56958
  4 O     1.15744    0.00405   -0.56943
  5 O    -0.00024   -0.02456   -0.18822
  6 O    -0.00003   -0.02148    0.37702
  7 Ru    0.00008   -0.02694   -0.16910
  8 Ru    0.00038    0.02005    0.21052
  9 O    -0.79522    0.00269    0.08186
 10 O     0.79542    0.00290    0.08189
 11 O    -0.00125   -0.00995   -0.23093
 12 O    -0.00108    0.05039   -0.02600
 13 Ru    0.02330   -0.00332   -0.00195
 14 Ru    0.00013   -0.00448   -0.00165
 15 O    -0.00654    0.00354    0.00921
 16 O     0.00686    0.00010    0.00403
 17 O    -0.02162    0.00423    0.02233
 18 O     0.00096    0.04102   -0.00059
 19 Ru   -0.03401   -0.00809    0.05531
 20 Ru    0.03273   -0.06681   -0.01558
 21 O     0.08892   -0.10701   -0.12112
 22 O    -0.04805    0.02370   -0.02915
 23 O     0.01168    0.00535   -0.04373
 24 O     0.00025   -0.00649    1.98343
 25 Ru    0.00066    0.02591   -2.41560
 26 Ru    0.00007    0.00326    1.51506
 27 O    -1.21509   -0.00493   -0.59631
 28 O     1.21481   -0.00476   -0.59610
 29 O    -0.00008    0.00769   -0.21373
 30 O    -0.00015    0.00625    0.35654
 31 Ru    0.00026    0.05325   -0.19298
 32 Ru   -0.00010   -0.05965    0.31125
 33 O    -0.84304   -0.00174    0.01102
 34 O     0.84325   -0.00222    0.01116
 35 O    -0.00124   -0.04856   -0.25990
 36 O    -0.00391   -0.00372    0.00921
 37 Ru    0.01734   -0.11815    0.09809
 38 Ru    0.00037    0.00367   -0.01853
 39 O    -0.00604   -0.00200    0.02038
 40 O     0.00726    0.00106    0.01563
 41 O     0.00248    0.00017    0.07509
 42 O     0.00345    0.00378   -0.00566
 43 Ru   -0.02838   -0.00569    0.11038
 44 Ru    0.00905   -0.06380   -1.17355
 45 O    -0.18178    0.27502    0.24932
 46 O     0.21431    0.16542    0.31497
 47 O    -0.00557    0.00875   -0.15329
 48 O     0.00014    0.02308    1.99980
 49 Ru   -0.00052   -0.00977   -2.40651
 50 Ru    0.00005    0.00692    1.49141
 51 O    -1.21424    0.00117   -0.59169
 52 O     1.21428    0.00116   -0.59156
 53 O     0.00019    0.01875   -0.20671
 54 O    -0.00013    0.00886    0.36579
 55 Ru    0.00048   -0.01459   -0.20321
 56 Ru   -0.00033    0.00420    0.30326
 57 O    -0.86323   -0.01324    0.02115
 58 O     0.86332   -0.01310    0.02034
 59 O    -0.00110    0.02320   -0.23844
 60 O    -0.00489   -0.03433   -0.03706
 61 Ru    0.00232    0.13671    0.01004
 62 Ru    0.00089    0.00764   -0.00363
 63 O     0.00255    0.00336    0.01252
 64 O     0.00174    0.00318    0.01268
 65 O    -0.00227    0.01169    0.05404
 66 O     0.00336   -0.02227   -0.00455
 67 Ru   -0.00314    0.00614    0.12925
 68 Ru    0.01455    0.09157    0.04580
 69 O    -0.17596   -0.23223    0.24664
 70 O     0.18988   -0.23273    0.24661
 71 O     0.00421    0.01066   -0.06682
 72 O    -0.06942    0.01492    0.02814
 73 N     0.14356   -0.73694    2.29367
 74 O     0.10674   -0.58623    1.47826
 75 N    -0.22885    1.51793   -3.63135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.264739    1.498718   22.848282    ( 0.0000,  0.0000,  0.0000)
  73 N      2.778856    3.479628   24.790939    ( 0.0000,  0.0000,  0.0000)
  74 O      2.899765    2.611521   26.952593    ( 0.0000,  0.0000,  0.0000)
  75 N      2.839862    3.058825   25.841067    ( 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  18:14:00  -2.44   +inf  -539.808096    4      1      
iter:   2  18:17:44  -2.10  -2.26  -560.960497    4      1      
iter:   3  18:21:24  -2.45  -1.47  -539.541458    4      1      
iter:   4  18:25:01  -2.98  -2.33  -539.318088    4      1      
iter:   5  18:28:37  -3.31  -2.71  -539.254215    3      1      
iter:   6  18:32:13  -3.14  -3.05  -539.223987    3      1      
iter:   7  18:35:49  -3.31  -3.17  -539.220589    2      1      
iter:   8  18:39:26  -3.81  -2.98  -539.598487    2      1      
iter:   9  18:43:02  -3.62  -2.32  -539.218383    3      1      
iter:  10  18:46:28  -4.07  -3.41  -539.215465    3      1      
iter:  11  18:49:42  -4.25  -3.27  -539.214164    3      1      
iter:  12  18:52:56  -4.13  -3.18  -539.209002    3      1      
iter:  13  18:56:09  -4.45  -3.61  -539.210970    3      1      
iter:  14  18:59:23  -4.88  -3.76  -539.208984    2      1      
iter:  15  19:02:37  -5.06  -3.83  -539.211561    2      1      
iter:  16  19:05:51  -5.05  -3.76  -539.210399    2      1      
iter:  17  19:09:04  -5.27  -4.02  -539.210044    3      1      
iter:  18  19:12:36  -5.76  -3.84  -539.210066    3      1      
iter:  19  19:16:19  -6.17  -4.23  -539.210653    2      1      
iter:  20  19:20:03  -6.02  -4.01  -539.208349    2      1      
iter:  21  19:23:46  -6.43  -3.78  -539.209602    2      1      
iter:  22  19:27:29  -6.73  -4.47  -539.209486    2      1      
iter:  23  19:31:05  -6.68  -4.45  -539.209572    2      1      
iter:  24  19:34:42  -6.95  -4.40  -539.209430    2      1      
iter:  25  19:38:18  -6.86  -4.24  -539.209834    2      1      
iter:  26  19:41:55  -7.01  -4.73  -539.209384    2      1      
iter:  27  19:45:32  -7.22  -4.49  -539.209825    2      1      
iter:  28  19:49:08  -7.48  -4.85  -539.209711    2      1      

Converged after 28 iterations.

Dipole moment: (-54.574363, -38.044987, -0.077370) |e|*Ang

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

Kinetic:       +335.642840
Potential:     -504.028302
External:        +0.000000
XC:            -387.019537
Entropy (-ST):   -1.847325
Local:          +17.118951
--------------------------
Free energy:   -540.133374
Extrapolated:  -539.209711

Fermi level: -5.90697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97098    0.14550
  0   346     -5.88981    0.10160
  0   347     -5.87604    0.09406
  0   348     -5.86580    0.08856

  1   345     -5.99690    0.31591
  1   346     -5.96334    0.28324
  1   347     -5.90257    0.21733
  1   348     -5.87796    0.19021



Forces in eV/Ang:
  0 O    -0.00078   -0.01130    2.01129
  1 Ru    0.00028   -0.01717   -2.38179
  2 Ru    0.00001   -0.01134    1.47930
  3 O    -1.15817    0.00400   -0.56868
  4 O     1.15803    0.00387   -0.56853
  5 O    -0.00023   -0.02481   -0.18769
  6 O    -0.00003   -0.02151    0.37866
  7 Ru    0.00008   -0.02722   -0.16812
  8 Ru    0.00038    0.01983    0.21151
  9 O    -0.79556    0.00264    0.08307
 10 O     0.79575    0.00286    0.08309
 11 O    -0.00125   -0.01001   -0.23092
 12 O    -0.00107    0.05054   -0.02662
 13 Ru    0.02307   -0.00316   -0.00142
 14 Ru    0.00011   -0.00454   -0.00147
 15 O    -0.00630    0.00339    0.00999
 16 O     0.00664   -0.00001    0.00486
 17 O    -0.02145    0.00598    0.02313
 18 O     0.00096    0.04054   -0.00063
 19 Ru   -0.03387   -0.00903    0.06383
 20 Ru    0.03317   -0.07161   -0.01427
 21 O     0.08816   -0.10626   -0.11900
 22 O    -0.04777    0.02347   -0.02731
 23 O     0.01250    0.00724   -0.03719
 24 O     0.00024   -0.00609    1.98296
 25 Ru    0.00064    0.02596   -2.41735
 26 Ru    0.00007    0.00366    1.51400
 27 O    -1.21568   -0.00489   -0.59547
 28 O     1.21541   -0.00471   -0.59527
 29 O    -0.00008    0.00807   -0.21325
 30 O    -0.00015    0.00633    0.35810
 31 Ru    0.00026    0.05326   -0.19196
 32 Ru   -0.00010   -0.05949    0.31210
 33 O    -0.84337   -0.00173    0.01227
 34 O     0.84358   -0.00219    0.01241
 35 O    -0.00124   -0.04855   -0.25993
 36 O    -0.00387   -0.00389    0.00921
 37 Ru    0.01726   -0.11951    0.09923
 38 Ru    0.00037    0.00368   -0.01843
 39 O    -0.00579   -0.00191    0.02129
 40 O     0.00700    0.00116    0.01656
 41 O     0.00246   -0.00038    0.07422
 42 O     0.00348    0.00433   -0.00624
 43 Ru   -0.02853   -0.00703    0.11472
 44 Ru    0.00918   -0.06217   -1.16962
 45 O    -0.18161    0.27506    0.25389
 46 O     0.21393    0.16567    0.31908
 47 O    -0.00550    0.00715   -0.14201
 48 O     0.00014    0.02305    1.99927
 49 Ru   -0.00051   -0.00946   -2.40870
 50 Ru    0.00005    0.00690    1.49041
 51 O    -1.21478    0.00132   -0.59081
 52 O     1.21482    0.00130   -0.59068
 53 O     0.00018    0.01861   -0.20628
 54 O    -0.00013    0.00882    0.36719
 55 Ru    0.00047   -0.01435   -0.20232
 56 Ru   -0.00032    0.00432    0.30406
 57 O    -0.86357   -0.01322    0.02226
 58 O     0.86366   -0.01308    0.02145
 59 O    -0.00110    0.02325   -0.23843
 60 O    -0.00486   -0.03425   -0.03712
 61 Ru    0.00231    0.13732    0.01074
 62 Ru    0.00089    0.00762   -0.00347
 63 O     0.00269    0.00341    0.01348
 64 O     0.00159    0.00324    0.01364
 65 O    -0.00222    0.01175    0.05477
 66 O     0.00338   -0.02211   -0.00463
 67 Ru   -0.00331    0.00902    0.13559
 68 Ru    0.01451    0.09226    0.05275
 69 O    -0.17622   -0.23246    0.25037
 70 O     0.19005   -0.23308    0.25041
 71 O     0.00433    0.01004   -0.06635
 72 O    -0.07172    0.02531    0.04219
 73 N    -0.04460    0.36833   -0.46092
 74 O     0.00636    0.16464   -0.33827
 75 N     0.03116   -0.32049    1.01871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.264142    1.499087   22.848763    ( 0.0000,  0.0000,  0.0000)
  73 N      2.778388    3.481165   24.787834    ( 0.0000,  0.0000,  0.0000)
  74 O      2.899819    2.612709   26.949875    ( 0.0000,  0.0000,  0.0000)
  75 N      2.839883    3.055226   25.849709    ( 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  20:35:44  -3.15   +inf  -539.252612    3      1      
iter:   2  20:39:29  -3.05  -2.73  -541.499230    3      1      
iter:   3  20:43:10  -3.32  -1.95  -539.246827    3      1      
iter:   4  20:46:47  -3.70  -2.76  -539.248212    3      1      
iter:   5  20:50:24  -3.81  -2.86  -539.226439    3      1      
iter:   6  20:54:01  -3.95  -3.12  -539.210202    3      1      
iter:   7  20:57:38  -4.36  -3.46  -539.211190    3      1      
iter:   8  21:01:15  -4.78  -3.81  -539.213644    2      1      
iter:   9  21:04:52  -5.13  -3.49  -539.208991    2      1      
iter:  10  21:08:28  -5.21  -3.66  -539.210747    2      1      
iter:  11  21:12:06  -5.16  -3.58  -539.209591    3      1      
iter:  12  21:15:42  -4.92  -3.61  -539.208743    3      1      
iter:  13  21:19:19  -5.24  -4.10  -539.207487    2      1      
iter:  14  21:22:56  -5.52  -3.78  -539.208824    2      1      
iter:  15  21:26:33  -5.77  -4.35  -539.208307    2      1      
iter:  16  21:29:53  -5.83  -4.25  -539.208892    2      1      
iter:  17  21:33:07  -6.14  -4.17  -539.208373    3      1      
iter:  18  21:36:22  -6.21  -4.02  -539.208799    2      1      
iter:  19  21:40:00  -6.61  -4.65  -539.208202    2      1      
iter:  20  21:43:21  -6.65  -4.23  -539.208942    2      1      
iter:  21  21:46:42  -6.91  -4.69  -539.208742    2      1      
iter:  22  21:50:04  -7.08  -4.87  -539.208841    2      1      
iter:  23  21:53:23  -7.25  -4.88  -539.208619    2      1      
iter:  24  21:56:42  -7.38  -4.47  -539.208944    2      1      
iter:  25  22:00:01  -7.80  -4.74  -539.208571    2      1      

Converged after 25 iterations.

Dipole moment: (-54.573340, -38.056551, -0.040559) |e|*Ang

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

Kinetic:       +335.105564
Potential:     -503.589316
External:        +0.000000
XC:            -386.923158
Entropy (-ST):   -1.847753
Local:          +17.122217
--------------------------
Free energy:   -540.132447
Extrapolated:  -539.208571

Fermi level: -5.87397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.93817    0.14560
  0   346     -5.85656    0.10146
  0   347     -5.84294    0.09401
  0   348     -5.83306    0.08869

  1   345     -5.96401    0.31601
  1   346     -5.93040    0.28331
  1   347     -5.86954    0.21729
  1   348     -5.84472    0.18995



Forces in eV/Ang:
  0 O    -0.00078   -0.01160    2.01247
  1 Ru    0.00028   -0.01702   -2.38036
  2 Ru    0.00000   -0.01170    1.48342
  3 O    -1.15816    0.00407   -0.56807
  4 O     1.15802    0.00394   -0.56791
  5 O    -0.00023   -0.02507   -0.18824
  6 O    -0.00003   -0.02163    0.37807
  7 Ru    0.00008   -0.02710   -0.16918
  8 Ru    0.00038    0.01964    0.21094
  9 O    -0.79574    0.00268    0.08241
 10 O     0.79593    0.00290    0.08243
 11 O    -0.00124   -0.01005   -0.23124
 12 O    -0.00105    0.05046   -0.02660
 13 Ru    0.02290   -0.00266   -0.00260
 14 Ru    0.00011   -0.00467   -0.00245
 15 O    -0.00677    0.00339    0.00912
 16 O     0.00712    0.00001    0.00403
 17 O    -0.02125    0.00545    0.02244
 18 O     0.00092    0.04049   -0.00016
 19 Ru   -0.03345   -0.00827    0.05245
 20 Ru    0.03316   -0.07085   -0.00258
 21 O     0.08701   -0.10450   -0.12095
 22 O    -0.04695    0.02386   -0.03040
 23 O     0.01197    0.00561   -0.04493
 24 O     0.00024   -0.00625    1.98433
 25 Ru    0.00064    0.02543   -2.41545
 26 Ru    0.00007    0.00351    1.51802
 27 O    -1.21572   -0.00517   -0.59484
 28 O     1.21545   -0.00500   -0.59464
 29 O    -0.00008    0.00788   -0.21367
 30 O    -0.00015    0.00628    0.35785
 31 Ru    0.00026    0.05289   -0.19295
 32 Ru   -0.00009   -0.05959    0.31171
 33 O    -0.84353   -0.00187    0.01167
 34 O     0.84374   -0.00234    0.01181
 35 O    -0.00124   -0.04855   -0.26011
 36 O    -0.00384   -0.00389    0.00925
 37 Ru    0.01708   -0.11998    0.09786
 38 Ru    0.00037    0.00346   -0.01955
 39 O    -0.00632   -0.00196    0.02031
 40 O     0.00754    0.00106    0.01563
 41 O     0.00248   -0.00021    0.07360
 42 O     0.00347    0.00401   -0.00547
 43 Ru   -0.02777   -0.00699    0.10439
 44 Ru    0.00866   -0.06397   -1.17598
 45 O    -0.18245    0.27378    0.24994
 46 O     0.21438    0.16592    0.31460
 47 O    -0.00535    0.00795   -0.15165
 48 O     0.00014    0.02351    2.00053
 49 Ru   -0.00051   -0.00906   -2.40663
 50 Ru    0.00005    0.00741    1.49454
 51 O    -1.21486    0.00153   -0.59021
 52 O     1.21490    0.00151   -0.59008
 53 O     0.00018    0.01903   -0.20672
 54 O    -0.00013    0.00899    0.36672
 55 Ru    0.00048   -0.01409   -0.20323
 56 Ru   -0.00032    0.00466    0.30361
 57 O    -0.86375   -0.01311    0.02175
 58 O     0.86384   -0.01298    0.02095
 59 O    -0.00110    0.02329   -0.23864
 60 O    -0.00481   -0.03421   -0.03715
 61 Ru    0.00230    0.13741    0.00946
 62 Ru    0.00089    0.00800   -0.00450
 63 O     0.00228    0.00346    0.01249
 64 O     0.00197    0.00329    0.01264
 65 O    -0.00222    0.01187    0.05357
 66 O     0.00333   -0.02185   -0.00416
 67 Ru   -0.00303    0.00832    0.12406
 68 Ru    0.01430    0.09283    0.04477
 69 O    -0.17624   -0.23231    0.24474
 70 O     0.18991   -0.23300    0.24480
 71 O     0.00424    0.01083   -0.07025
 72 O    -0.06938    0.01736    0.01254
 73 N     0.02711   -0.15486    0.81381
 74 O     0.04781   -0.17723    0.49331
 75 N    -0.08229    0.50946   -1.06537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.263153    1.499668   22.849492    ( 0.0000,  0.0000,  0.0000)
  73 N      2.777864    3.481831   24.787292    ( 0.0000,  0.0000,  0.0000)
  74 O      2.900078    2.613344   26.948635    ( 0.0000,  0.0000,  0.0000)
  75 N      2.839489    3.052322   25.856327    ( 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  22:56:37  -3.49   +inf  -539.290242    3      1      
iter:   2  22:59:56  -2.96  -2.65  -543.374337    3      1      
iter:   3  23:03:14  -3.21  -1.76  -539.207790    3      1      
iter:   4  23:06:33  -3.68  -2.98  -539.204405    3      1      
iter:   5  23:09:52  -4.09  -3.15  -539.200993    3      1      
iter:   6  23:13:11  -4.26  -3.34  -539.196476    3      1      
iter:   7  23:16:29  -4.73  -3.67  -539.195306    2      1      
iter:   8  23:19:48  -4.99  -3.90  -539.194727    2      1      
iter:   9  23:23:07  -5.15  -4.00  -539.198350    3      1      
iter:  10  23:26:26  -4.89  -3.52  -539.191700    2      1      
iter:  11  23:29:45  -5.24  -3.46  -539.192535    2      1      
iter:  12  23:32:56  -5.75  -3.90  -539.192860    2      1      
iter:  13  23:35:57  -6.07  -3.98  -539.193199    2      1      
iter:  14  23:38:58  -6.47  -4.24  -539.193285    2      1      
iter:  15  23:41:58  -6.66  -4.36  -539.194103    2      1      
iter:  16  23:44:59  -6.93  -4.32  -539.192975    2      1      
iter:  17  23:48:00  -6.84  -4.18  -539.193848    1      1      
iter:  18  23:51:01  -7.05  -4.59  -539.193647    2      1      
iter:  19  23:54:07  -7.37  -5.05  -539.193639    2      1      
iter:  20  23:57:29  -7.68  -4.84  -539.193589    2      1      

Converged after 20 iterations.

Dipole moment: (-54.572834, -38.063796, -0.017542) |e|*Ang

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

Kinetic:       +334.843104
Potential:     -503.350932
External:        +0.000000
XC:            -386.885115
Entropy (-ST):   -1.847375
Local:          +17.123042
--------------------------
Free energy:   -540.117277
Extrapolated:  -539.193589

Fermi level: -5.85361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.91754    0.14547
  0   346     -5.83651    0.10163
  0   347     -5.82273    0.09409
  0   348     -5.81247    0.08857

  1   345     -5.94349    0.31587
  1   346     -5.91001    0.28329
  1   347     -5.84920    0.21732
  1   348     -5.82466    0.19028



Forces in eV/Ang:
  0 O    -0.00077   -0.01145    2.01130
  1 Ru    0.00027   -0.01682   -2.38075
  2 Ru    0.00000   -0.01152    1.48191
  3 O    -1.15838    0.00414   -0.56884
  4 O     1.15825    0.00401   -0.56869
  5 O    -0.00023   -0.02494   -0.18918
  6 O    -0.00003   -0.02158    0.37790
  7 Ru    0.00009   -0.02699   -0.16930
  8 Ru    0.00038    0.01970    0.21057
  9 O    -0.79567    0.00268    0.08191
 10 O     0.79585    0.00289    0.08192
 11 O    -0.00123   -0.01006   -0.23169
 12 O    -0.00103    0.05051   -0.02620
 13 Ru    0.02256   -0.00366   -0.00124
 14 Ru    0.00012   -0.00479   -0.00118
 15 O    -0.00665    0.00342    0.00952
 16 O     0.00702    0.00009    0.00451
 17 O    -0.02076    0.00548    0.02278
 18 O     0.00088    0.04042   -0.00016
 19 Ru   -0.03267   -0.00808    0.06014
 20 Ru    0.03298   -0.06976    0.03134
 21 O     0.08578   -0.10317   -0.11801
 22 O    -0.04654    0.02296   -0.02916
 23 O     0.01173    0.00569   -0.04220
 24 O     0.00024   -0.00643    1.98318
 25 Ru    0.00064    0.02540   -2.41603
 26 Ru    0.00007    0.00331    1.51649
 27 O    -1.21592   -0.00515   -0.59563
 28 O     1.21565   -0.00498   -0.59542
 29 O    -0.00008    0.00775   -0.21468
 30 O    -0.00015    0.00624    0.35767
 31 Ru    0.00027    0.05288   -0.19313
 32 Ru   -0.00009   -0.05961    0.31136
 33 O    -0.84349   -0.00186    0.01114
 34 O     0.84369   -0.00232    0.01127
 35 O    -0.00123   -0.04853   -0.26056
 36 O    -0.00376   -0.00397    0.00949
 37 Ru    0.01676   -0.11924    0.09915
 38 Ru    0.00037    0.00370   -0.01835
 39 O    -0.00629   -0.00201    0.02067
 40 O     0.00753    0.00095    0.01608
 41 O     0.00247    0.00000    0.07457
 42 O     0.00341    0.00409   -0.00551
 43 Ru   -0.02693   -0.00654    0.11413
 44 Ru    0.00843   -0.06528   -1.17265
 45 O    -0.18260    0.27340    0.25120
 46 O     0.21378    0.16750    0.31450
 47 O    -0.00548    0.00839   -0.14961
 48 O     0.00014    0.02355    1.99943
 49 Ru   -0.00050   -0.00923   -2.40697
 50 Ru    0.00005    0.00743    1.49301
 51 O    -1.21508    0.00143   -0.59100
 52 O     1.21512    0.00141   -0.59088
 53 O     0.00018    0.01905   -0.20771
 54 O    -0.00013    0.00897    0.36666
 55 Ru    0.00047   -0.01418   -0.20331
 56 Ru   -0.00032    0.00457    0.30329
 57 O    -0.86367   -0.01313    0.02125
 58 O     0.86376   -0.01299    0.02046
 59 O    -0.00109    0.02329   -0.23909
 60 O    -0.00473   -0.03424   -0.03692
 61 Ru    0.00227    0.13760    0.01065
 62 Ru    0.00087    0.00788   -0.00318
 63 O     0.00244    0.00347    0.01282
 64 O     0.00177    0.00329    0.01297
 65 O    -0.00217    0.01178    0.05450
 66 O     0.00327   -0.02181   -0.00437
 67 Ru   -0.00284    0.00726    0.13271
 68 Ru    0.01398    0.09237    0.04662
 69 O    -0.17630   -0.23198    0.24676
 70 O     0.18979   -0.23271    0.24676
 71 O     0.00422    0.01056   -0.06640
 72 O    -0.06691    0.01290   -0.01874
 73 N     0.06155   -0.43974    1.51714
 74 O     0.07603   -0.42372    1.08902
 75 N    -0.13722    1.03975   -2.37003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.261148    1.500845   22.850982    ( 0.0000,  0.0000,  0.0000)
  73 N      2.776799    3.483298   24.785963    ( 0.0000,  0.0000,  0.0000)
  74 O      2.900591    2.614748   26.945842    ( 0.0000,  0.0000,  0.0000)
  75 N      2.838709    3.046253   25.870225    ( 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  00:44:19  -2.86   +inf  -539.183151    3      1      
iter:   2  00:47:20  -3.06  -2.74  -540.464902    3      1      
iter:   3  00:50:22  -3.30  -2.06  -539.309546    3      1      
iter:   4  00:53:23  -3.43  -2.40  -539.178046    3      1      
iter:   5  00:56:31  -3.55  -2.76  -539.157855    3      1      
iter:   6  00:59:54  -3.66  -2.92  -539.128701    3      1      
iter:   7  01:03:18  -4.03  -3.40  -539.125534    3      1      
iter:   8  01:06:41  -4.46  -3.71  -539.129205    3      1      
iter:   9  01:10:04  -4.71  -3.40  -539.122859    2      1      
iter:  10  01:13:28  -4.68  -3.36  -539.126598    3      1      
iter:  11  01:16:48  -4.69  -3.31  -539.122499    3      1      
iter:  12  01:20:08  -4.51  -3.92  -539.120476    2      1      
iter:  13  01:23:28  -4.90  -3.83  -539.120768    2      1      
iter:  14  01:26:48  -5.55  -3.91  -539.125559    3      1      
iter:  15  01:30:15  -5.62  -3.58  -539.120969    2      1      
iter:  16  01:33:53  -5.96  -3.94  -539.122020    2      1      
iter:  17  01:37:28  -6.08  -4.10  -539.121634    2      1      
iter:  18  01:41:05  -6.09  -4.18  -539.121648    2      1      
iter:  19  01:44:42  -6.22  -4.31  -539.121865    2      1      
iter:  20  01:48:19  -6.56  -4.52  -539.122771    2      1      
iter:  21  01:51:55  -6.85  -4.23  -539.121438    2      1      
iter:  22  01:55:25  -6.85  -4.18  -539.122401    2      1      
iter:  23  01:58:38  -6.95  -4.33  -539.122083    2      1      
iter:  24  02:01:52  -7.20  -4.79  -539.122098    2      1      
iter:  25  02:05:05  -7.38  -4.99  -539.122195    2      1      
iter:  26  02:08:33  -7.46  -4.87  -539.122285    2      1      

Converged after 26 iterations.

Dipole moment: (-54.571437, -38.079566, 0.032772) |e|*Ang

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

Kinetic:       +334.682827
Potential:     -503.158986
External:        +0.000000
XC:            -386.843338
Entropy (-ST):   -1.846971
Local:          +17.120696
--------------------------
Free energy:   -540.045771
Extrapolated:  -539.122285

Fermi level: -5.80845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.87219    0.14537
  0   346     -5.79156    0.10175
  0   347     -5.77769    0.09416
  0   348     -5.76693    0.08837

  1   345     -5.89828    0.31583
  1   346     -5.86477    0.28320
  1   347     -5.80418    0.21749
  1   348     -5.77979    0.19060



Forces in eV/Ang:
  0 O    -0.00074   -0.01138    2.01116
  1 Ru    0.00026   -0.01653   -2.37662
  2 Ru    0.00000   -0.01145    1.48119
  3 O    -1.15738    0.00423   -0.56881
  4 O     1.15726    0.00410   -0.56867
  5 O    -0.00023   -0.02489   -0.18919
  6 O    -0.00003   -0.02158    0.37849
  7 Ru    0.00010   -0.02677   -0.16850
  8 Ru    0.00038    0.01974    0.21160
  9 O    -0.79552    0.00273    0.08259
 10 O     0.79569    0.00294    0.08260
 11 O    -0.00121   -0.01002   -0.23140
 12 O    -0.00099    0.05042   -0.02597
 13 Ru    0.02187   -0.00369   -0.00050
 14 Ru    0.00013   -0.00466   -0.00042
 15 O    -0.00672    0.00338    0.00975
 16 O     0.00713    0.00015    0.00492
 17 O    -0.01986    0.00531    0.02279
 18 O     0.00073    0.04056   -0.00129
 19 Ru   -0.03121   -0.00734    0.06415
 20 Ru    0.03210   -0.06807    0.08916
 21 O     0.08342   -0.09990   -0.11415
 22 O    -0.04564    0.02170   -0.02869
 23 O     0.01107    0.00535   -0.04299
 24 O     0.00023   -0.00667    1.98314
 25 Ru    0.00063    0.02519   -2.41200
 26 Ru    0.00007    0.00302    1.51575
 27 O    -1.21491   -0.00521   -0.59559
 28 O     1.21465   -0.00505   -0.59539
 29 O    -0.00009    0.00759   -0.21471
 30 O    -0.00014    0.00619    0.35844
 31 Ru    0.00028    0.05274   -0.19234
 32 Ru   -0.00007   -0.05974    0.31248
 33 O    -0.84333   -0.00190    0.01181
 34 O     0.84352   -0.00235    0.01193
 35 O    -0.00122   -0.04848   -0.26026
 36 O    -0.00359   -0.00420    0.00959
 37 Ru    0.01612   -0.11877    0.09984
 38 Ru    0.00036    0.00365   -0.01762
 39 O    -0.00640   -0.00192    0.02082
 40 O     0.00766    0.00093    0.01645
 41 O     0.00251    0.00028    0.07563
 42 O     0.00329    0.00412   -0.00640
 43 Ru   -0.02534   -0.00550    0.12189
 44 Ru    0.00782   -0.06746   -1.17207
 45 O    -0.18226    0.27243    0.25126
 46 O     0.21221    0.17055    0.31209
 47 O    -0.00562    0.00913   -0.15228
 48 O     0.00013    0.02373    1.99943
 49 Ru   -0.00048   -0.00932   -2.40258
 50 Ru    0.00004    0.00765    1.49223
 51 O    -1.21409    0.00140   -0.59098
 52 O     1.21413    0.00139   -0.59087
 53 O     0.00017    0.01917   -0.20772
 54 O    -0.00013    0.00903    0.36745
 55 Ru    0.00048   -0.01426   -0.20241
 56 Ru   -0.00031    0.00468    0.30441
 57 O    -0.86349   -0.01315    0.02194
 58 O     0.86357   -0.01302    0.02116
 59 O    -0.00107    0.02320   -0.23882
 60 O    -0.00455   -0.03405   -0.03680
 61 Ru    0.00221    0.13709    0.01124
 62 Ru    0.00085    0.00780   -0.00245
 63 O     0.00225    0.00346    0.01329
 64 O     0.00189    0.00327    0.01343
 65 O    -0.00207    0.01173    0.05486
 66 O     0.00314   -0.02201   -0.00555
 67 Ru   -0.00247    0.00501    0.13751
 68 Ru    0.01336    0.09178    0.04507
 69 O    -0.17655   -0.23178    0.24833
 70 O     0.18966   -0.23252    0.24826
 71 O     0.00409    0.01053   -0.06341
 72 O    -0.05932    0.00277   -0.08561
 73 N     0.12172   -0.98296    2.83903
 74 O     0.14749   -1.00184    2.48832
 75 N    -0.33445    2.19204   -5.16111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.259334    1.502010   22.852476    ( 0.0000,  0.0000,  0.0000)
  73 N      2.775511    3.484800   24.781988    ( 0.0000,  0.0000,  0.0000)
  74 O      2.901291    2.614875   26.945922    ( 0.0000,  0.0000,  0.0000)
  75 N      2.836087    3.040617   25.882691    ( 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  02:57:58  -2.89   +inf  -539.552477    4      1      
iter:   2  03:01:40  -2.01  -2.19  -567.710678    3      1      
iter:   3  03:05:23  -2.30  -1.42  -539.136294    4      1      
iter:   4  03:09:06  -3.25  -2.63  -539.090699    3      1      
iter:   5  03:12:48  -3.46  -2.74  -539.044697    3      1      
iter:   6  03:16:32  -3.81  -2.87  -539.025797    3      1      
iter:   7  03:20:13  -4.26  -3.22  -539.026291    3      1      
iter:   8  03:23:48  -4.14  -3.31  -539.018737    3      1      
iter:   9  03:27:23  -4.53  -3.47  -539.013629    2      1      
iter:  10  03:30:58  -4.88  -3.61  -539.020852    3      1      
iter:  11  03:34:33  -4.86  -3.33  -539.012859    3      1      
iter:  12  03:38:08  -4.58  -3.56  -539.015760    3      1      
iter:  13  03:41:43  -4.62  -3.35  -539.011837    3      1      
iter:  14  03:45:18  -5.03  -3.86  -539.011700    2      1      
iter:  15  03:48:53  -5.35  -4.07  -539.010744    2      1      
iter:  16  03:52:28  -5.91  -3.78  -539.014508    2      1      
iter:  17  03:56:03  -5.75  -3.70  -539.011419    2      1      
iter:  18  03:59:38  -5.81  -4.00  -539.011852    2      1      
iter:  19  04:03:13  -5.92  -4.07  -539.011486    2      1      
iter:  20  04:06:48  -6.17  -4.02  -539.011604    2      1      
iter:  21  04:10:01  -6.52  -4.17  -539.011521    2      1      
iter:  22  04:13:14  -6.13  -4.14  -539.017846    3      1      
iter:  23  04:16:27  -6.08  -3.48  -539.011862    2      1      
iter:  24  04:19:39  -6.61  -4.36  -539.012239    2      1      
iter:  25  04:22:52  -6.99  -4.53  -539.012064    2      1      
iter:  26  04:26:05  -7.38  -4.51  -539.012189    2      1      
iter:  27  04:29:18  -7.28  -4.82  -539.012278    2      1      
iter:  28  04:32:31  -6.92  -4.92  -539.012744    2      1      
iter:  29  04:35:44  -7.23  -4.46  -539.011920    2      1      
iter:  30  04:39:27  -7.33  -4.43  -539.012405    2      1      
iter:  31  04:43:10  -7.54  -4.81  -539.012269    2      1      

Converged after 31 iterations.

Dipole moment: (-54.570601, -38.092794, 0.075191) |e|*Ang

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

Kinetic:       +334.153642
Potential:     -502.670391
External:        +0.000000
XC:            -386.689494
Entropy (-ST):   -1.847575
Local:          +17.117763
--------------------------
Free energy:   -539.936056
Extrapolated:  -539.012269

Fermi level: -5.77143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.83531    0.14544
  0   346     -5.75434    0.10164
  0   347     -5.74055    0.09409
  0   348     -5.73027    0.08856

  1   345     -5.86129    0.31585
  1   346     -5.82787    0.28332
  1   347     -5.76708    0.21738
  1   348     -5.74249    0.19029



Forces in eV/Ang:
  0 O    -0.00072   -0.01135    2.00813
  1 Ru    0.00024   -0.01712   -2.37834
  2 Ru    0.00000   -0.01139    1.48191
  3 O    -1.15759    0.00405   -0.56980
  4 O     1.15748    0.00394   -0.56966
  5 O    -0.00023   -0.02486   -0.18929
  6 O    -0.00003   -0.02159    0.37798
  7 Ru    0.00011   -0.02710   -0.16962
  8 Ru    0.00037    0.01976    0.21023
  9 O    -0.79543    0.00265    0.08184
 10 O     0.79559    0.00284    0.08184
 11 O    -0.00119   -0.01004   -0.23140
 12 O    -0.00096    0.05050   -0.02611
 13 Ru    0.02127   -0.00427   -0.00136
 14 Ru    0.00015   -0.00465   -0.00134
 15 O    -0.00651    0.00330    0.00926
 16 O     0.00697    0.00015    0.00457
 17 O    -0.01904    0.00558    0.02322
 18 O     0.00059    0.04086   -0.00077
 19 Ru   -0.03005   -0.00670    0.05841
 20 Ru    0.03181   -0.06754    0.13765
 21 O     0.08178   -0.09655   -0.10950
 22 O    -0.04519    0.02070   -0.02734
 23 O     0.01002    0.00495   -0.04581
 24 O     0.00022   -0.00619    1.97979
 25 Ru    0.00062    0.02583   -2.41380
 26 Ru    0.00006    0.00360    1.51661
 27 O    -1.21512   -0.00502   -0.59658
 28 O     1.21486   -0.00486   -0.59639
 29 O    -0.00009    0.00786   -0.21484
 30 O    -0.00014    0.00629    0.35755
 31 Ru    0.00028    0.05313   -0.19346
 32 Ru   -0.00005   -0.05943    0.31082
 33 O    -0.84325   -0.00183    0.01106
 34 O     0.84343   -0.00226    0.01118
 35 O    -0.00120   -0.04852   -0.26025
 36 O    -0.00348   -0.00419    0.00935
 37 Ru    0.01556   -0.11875    0.09928
 38 Ru    0.00035    0.00381   -0.01863
 39 O    -0.00627   -0.00181    0.02033
 40 O     0.00757    0.00095    0.01611
 41 O     0.00246    0.00045    0.07511
 42 O     0.00318    0.00404   -0.00565
 43 Ru   -0.02428   -0.00461    0.11961
 44 Ru    0.00765   -0.06959   -1.17075
 45 O    -0.18172    0.27131    0.25234
 46 O     0.21067    0.17309    0.31014
 47 O    -0.00627    0.00936   -0.15657
 48 O     0.00012    0.02320    1.99614
 49 Ru   -0.00047   -0.00935   -2.40515
 50 Ru    0.00004    0.00701    1.49307
 51 O    -1.21428    0.00139   -0.59193
 52 O     1.21431    0.00138   -0.59182
 53 O     0.00017    0.01883   -0.20787
 54 O    -0.00012    0.00894    0.36659
 55 Ru    0.00048   -0.01432   -0.20374
 56 Ru   -0.00030    0.00440    0.30273
 57 O    -0.86344   -0.01315    0.02112
 58 O     0.86352   -0.01302    0.02036
 59 O    -0.00106    0.02325   -0.23889
 60 O    -0.00443   -0.03416   -0.03710
 61 Ru    0.00217    0.13746    0.01036
 62 Ru    0.00084    0.00764   -0.00342
 63 O     0.00247    0.00343    0.01276
 64 O     0.00159    0.00323    0.01289
 65 O    -0.00202    0.01153    0.05363
 66 O     0.00305   -0.02229   -0.00504
 67 Ru   -0.00230    0.00359    0.13285
 68 Ru    0.01274    0.09207    0.04702
 69 O    -0.17633   -0.23185    0.24767
 70 O     0.18918   -0.23248    0.24738
 71 O     0.00385    0.01082   -0.06368
 72 O    -0.04818   -0.00541   -0.14497
 73 N     0.16704   -1.48807    4.10282
 74 O     0.20661   -1.47377    3.65416
 75 N    -0.39557    3.19697   -7.64090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.257722    1.503205   22.854000    ( 0.0000,  0.0000,  0.0000)
  73 N      2.773746    3.486071   24.776617    ( 0.0000,  0.0000,  0.0000)
  74 O      2.902242    2.613815   26.949133    ( 0.0000,  0.0000,  0.0000)
  75 N      2.832877    3.035800   25.892357    ( 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  04:51:50  -2.99   +inf  -539.044695    4      1      
iter:   2  04:55:33  -2.70  -2.48  -543.364150    3      1      
iter:   3  04:59:17  -2.84  -1.81  -539.538879    3      1      
iter:   4  05:02:52  -3.34  -2.16  -538.946015    3      1      
iter:   5  05:06:28  -3.93  -2.87  -538.927427    3      1      
iter:   6  05:10:03  -4.19  -3.15  -538.912745    3      1      
iter:   7  05:13:38  -4.46  -3.46  -538.909550    3      1      
iter:   8  05:17:11  -4.38  -3.56  -538.908306    3      1      
iter:   9  05:20:48  -4.67  -3.47  -538.905237    3      1      
iter:  10  05:24:24  -4.76  -3.69  -538.904349    3      1      
iter:  11  05:27:59  -4.80  -3.52  -538.910645    2      1      
iter:  12  05:31:37  -4.83  -3.28  -538.900779    3      1      
iter:  13  05:35:02  -5.40  -3.71  -538.902376    3      1      
iter:  14  05:38:16  -5.49  -4.10  -538.901871    3      1      
iter:  15  05:41:29  -5.46  -4.05  -538.901845    3      1      
iter:  16  05:44:43  -5.45  -4.13  -538.901691    3      1      
iter:  17  05:47:56  -5.94  -4.01  -538.902723    2      1      
iter:  18  05:51:11  -6.37  -4.11  -538.901632    2      1      
iter:  19  05:54:24  -6.57  -4.11  -538.902649    2      1      
iter:  20  05:57:37  -6.72  -4.32  -538.901860    2      1      
iter:  21  06:01:23  -6.68  -4.27  -538.901998    2      1      
iter:  22  06:05:08  -6.83  -4.42  -538.901890    2      1      
iter:  23  06:08:54  -7.18  -4.32  -538.902303    2      1      
iter:  24  06:12:40  -7.38  -4.52  -538.901987    2      1      
iter:  25  06:16:25  -6.89  -4.47  -538.902955    2      1      
iter:  26  06:20:11  -7.13  -4.28  -538.902163    2      1      
iter:  27  06:23:52  -7.43  -4.71  -538.902358    2      1      

Converged after 27 iterations.

Dipole moment: (-54.569931, -38.100935, 0.101616) |e|*Ang

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

Kinetic:       +333.325984
Potential:     -501.981215
External:        +0.000000
XC:            -386.441967
Entropy (-ST):   -1.847527
Local:          +17.118604
--------------------------
Free energy:   -539.826121
Extrapolated:  -538.902358

Fermi level: -5.74740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81124    0.14542
  0   346     -5.73032    0.10165
  0   347     -5.71651    0.09409
  0   348     -5.70602    0.08844

  1   345     -5.83734    0.31593
  1   346     -5.80378    0.28327
  1   347     -5.74320    0.21756
  1   348     -5.71854    0.19038



Forces in eV/Ang:
  0 O    -0.00070   -0.01161    2.00935
  1 Ru    0.00023   -0.01767   -2.37383
  2 Ru   -0.00000   -0.01169    1.48336
  3 O    -1.15728    0.00374   -0.56871
  4 O     1.15717    0.00363   -0.56857
  5 O    -0.00023   -0.02505   -0.18919
  6 O    -0.00003   -0.02166    0.37900
  7 Ru    0.00012   -0.02746   -0.16895
  8 Ru    0.00038    0.01963    0.21148
  9 O    -0.79541    0.00250    0.08256
 10 O     0.79556    0.00268    0.08255
 11 O    -0.00117   -0.01005   -0.23114
 12 O    -0.00092    0.05046   -0.02613
 13 Ru    0.02074   -0.00404   -0.00078
 14 Ru    0.00014   -0.00457   -0.00124
 15 O    -0.00663    0.00316    0.00915
 16 O     0.00712    0.00007    0.00459
 17 O    -0.01820    0.00568    0.02292
 18 O     0.00047    0.04096   -0.00120
 19 Ru   -0.02897   -0.00638    0.05647
 20 Ru    0.03159   -0.06729    0.18754
 21 O     0.07922   -0.09293   -0.10828
 22 O    -0.04382    0.02046   -0.02901
 23 O     0.00944    0.00425   -0.05089
 24 O     0.00021   -0.00565    1.98102
 25 Ru    0.00061    0.02608   -2.40888
 26 Ru    0.00006    0.00417    1.51807
 27 O    -1.21483   -0.00482   -0.59550
 28 O     1.21458   -0.00466   -0.59531
 29 O    -0.00010    0.00830   -0.21485
 30 O    -0.00014    0.00649    0.35840
 31 Ru    0.00029    0.05329   -0.19270
 32 Ru   -0.00004   -0.05913    0.31201
 33 O    -0.84323   -0.00173    0.01183
 34 O     0.84341   -0.00215    0.01194
 35 O    -0.00119   -0.04840   -0.26001
 36 O    -0.00335   -0.00423    0.00948
 37 Ru    0.01505   -0.11897    0.10019
 38 Ru    0.00033    0.00371   -0.01853
 39 O    -0.00646   -0.00165    0.02022
 40 O     0.00777    0.00101    0.01616
 41 O     0.00245    0.00045    0.07562
 42 O     0.00308    0.00410   -0.00598
 43 Ru   -0.02310   -0.00441    0.11969
 44 Ru    0.00732   -0.07106   -1.17408
 45 O    -0.18140    0.26993    0.24967
 46 O     0.20927    0.17514    0.30543
 47 O    -0.00626    0.01009   -0.16160
 48 O     0.00012    0.02296    1.99726
 49 Ru   -0.00046   -0.00907   -2.40092
 50 Ru    0.00004    0.00672    1.49464
 51 O    -1.21390    0.00150   -0.59080
 52 O     1.21394    0.00149   -0.59070
 53 O     0.00016    0.01858   -0.20785
 54 O    -0.00012    0.00883    0.36727
 55 Ru    0.00048   -0.01413   -0.20314
 56 Ru   -0.00029    0.00432    0.30385
 57 O    -0.86342   -0.01312    0.02173
 58 O     0.86349   -0.01299    0.02099
 59 O    -0.00105    0.02317   -0.23869
 60 O    -0.00429   -0.03422   -0.03702
 61 Ru    0.00213    0.13724    0.01073
 62 Ru    0.00082    0.00763   -0.00328
 63 O     0.00220    0.00347    0.01281
 64 O     0.00179    0.00327    0.01293
 65 O    -0.00196    0.01151    0.05376
 66 O     0.00295   -0.02243   -0.00562
 67 Ru   -0.00206    0.00288    0.13106
 68 Ru    0.01225    0.09197    0.04217
 69 O    -0.17616   -0.23160    0.24505
 70 O     0.18872   -0.23225    0.24471
 71 O     0.00372    0.01089   -0.06600
 72 O    -0.03783   -0.00895   -0.20248
 73 N     0.21143   -1.89313    5.15576
 74 O     0.24475   -1.73166    4.31302
 75 N    -0.47118    3.85010   -9.28381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.256222    1.504378   22.855327    ( 0.0000,  0.0000,  0.0000)
  73 N      2.771868    3.487140   24.772633    ( 0.0000,  0.0000,  0.0000)
  74 O      2.903360    2.612603   26.953288    ( 0.0000,  0.0000,  0.0000)
  75 N      2.829181    3.032055   25.899632    ( 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  07:00:23  -3.17   +inf  -539.004444    4      1      
iter:   2  07:03:49  -2.45  -2.40  -549.636469    3      1      
iter:   3  07:07:14  -2.67  -1.62  -538.914144    3      1      
iter:   4  07:10:41  -3.44  -2.61  -538.897991    3      1      
iter:   5  07:14:06  -4.03  -2.69  -538.836349    3      1      
iter:   6  07:17:32  -4.37  -3.18  -538.822356    2      1      
iter:   7  07:20:59  -4.66  -3.58  -538.821968    3      1      
iter:   8  07:24:24  -4.51  -3.56  -538.821602    3      1      
iter:   9  07:27:50  -4.64  -3.41  -538.815078    3      1      
iter:  10  07:31:15  -4.90  -3.84  -538.821476    3      1      
iter:  11  07:34:41  -5.17  -3.33  -538.816258    3      1      
iter:  12  07:38:08  -5.24  -3.68  -538.813994    3      1      
iter:  13  07:41:33  -5.27  -3.99  -538.813999    3      1      
iter:  14  07:45:00  -5.52  -4.13  -538.814387    3      1      
iter:  15  07:48:26  -5.68  -4.21  -538.813289    3      1      
iter:  16  07:51:52  -5.94  -3.99  -538.815055    2      1      
iter:  17  07:55:17  -5.98  -3.94  -538.813518    3      1      
iter:  18  07:58:42  -6.21  -3.97  -538.813527    2      1      
iter:  19  08:02:08  -6.34  -4.10  -538.813749    2      1      
iter:  20  08:05:36  -6.43  -4.24  -538.813956    2      1      
iter:  21  08:09:01  -6.74  -4.41  -538.813764    2      1      
iter:  22  08:12:28  -6.61  -4.33  -538.815058    2      1      
iter:  23  08:15:55  -7.01  -4.10  -538.814056    2      1      
iter:  24  08:19:20  -7.44  -4.55  -538.814140    2      1      

Converged after 24 iterations.

Dipole moment: (-54.570085, -38.105832, 0.121645) |e|*Ang

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

Kinetic:       +332.441941
Potential:     -501.249435
External:        +0.000000
XC:            -386.206601
Entropy (-ST):   -1.847917
Local:          +17.123914
--------------------------
Free energy:   -539.738099
Extrapolated:  -538.814140

Fermi level: -5.73003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.79401    0.14549
  0   346     -5.71274    0.10153
  0   347     -5.69906    0.09404
  0   348     -5.68878    0.08851

  1   345     -5.82013    0.31607
  1   346     -5.78647    0.28332
  1   347     -5.72587    0.21760
  1   348     -5.70101    0.19021



Forces in eV/Ang:
  0 O    -0.00068   -0.01161    2.00756
  1 Ru    0.00022   -0.01720   -2.37406
  2 Ru   -0.00000   -0.01169    1.48369
  3 O    -1.15699    0.00399   -0.56860
  4 O     1.15689    0.00389   -0.56846
  5 O    -0.00022   -0.02502   -0.18926
  6 O    -0.00002   -0.02163    0.37886
  7 Ru    0.00013   -0.02712   -0.16898
  8 Ru    0.00038    0.01959    0.21144
  9 O    -0.79557    0.00264    0.08261
 10 O     0.79572    0.00282    0.08259
 11 O    -0.00116   -0.01005   -0.23110
 12 O    -0.00089    0.05060   -0.02659
 13 Ru    0.02023   -0.00336   -0.00128
 14 Ru    0.00015   -0.00454   -0.00164
 15 O    -0.00664    0.00321    0.00904
 16 O     0.00715    0.00020    0.00460
 17 O    -0.01746    0.00618    0.02331
 18 O     0.00036    0.04097   -0.00097
 19 Ru   -0.02790   -0.00545    0.05515
 20 Ru    0.03123   -0.06681    0.22633
 21 O     0.07716   -0.08971   -0.10594
 22 O    -0.04287    0.02009   -0.02940
 23 O     0.00921    0.00474   -0.05013
 24 O     0.00021   -0.00607    1.97933
 25 Ru    0.00060    0.02564   -2.40909
 26 Ru    0.00006    0.00371    1.51827
 27 O    -1.21452   -0.00504   -0.59540
 28 O     1.21427   -0.00488   -0.59522
 29 O    -0.00010    0.00793   -0.21487
 30 O    -0.00013    0.00631    0.35852
 31 Ru    0.00029    0.05295   -0.19275
 32 Ru   -0.00003   -0.05938    0.31200
 33 O    -0.84339   -0.00188    0.01188
 34 O     0.84355   -0.00229    0.01199
 35 O    -0.00118   -0.04848   -0.25989
 36 O    -0.00323   -0.00447    0.00911
 37 Ru    0.01456   -0.12030    0.10002
 38 Ru    0.00033    0.00331   -0.01941
 39 O    -0.00650   -0.00170    0.02008
 40 O     0.00783    0.00087    0.01616
 41 O     0.00243    0.00045    0.07501
 42 O     0.00303    0.00378   -0.00580
 43 Ru   -0.02193   -0.00498    0.12168
 44 Ru    0.00697   -0.07302   -1.17030
 45 O    -0.18125    0.26919    0.25000
 46 O     0.20809    0.17750    0.30393
 47 O    -0.00601    0.00932   -0.15946
 48 O     0.00011    0.02334    1.99561
 49 Ru   -0.00044   -0.00908   -2.40058
 50 Ru    0.00004    0.00719    1.49485
 51 O    -1.21367    0.00146   -0.59074
 52 O     1.21370    0.00145   -0.59064
 53 O     0.00016    0.01888   -0.20788
 54 O    -0.00011    0.00897    0.36741
 55 Ru    0.00048   -0.01413   -0.20307
 56 Ru   -0.00028    0.00470    0.30389
 57 O    -0.86362   -0.01312    0.02184
 58 O     0.86369   -0.01299    0.02111
 59 O    -0.00104    0.02324   -0.23859
 60 O    -0.00418   -0.03426   -0.03747
 61 Ru    0.00210    0.13758    0.01008
 62 Ru    0.00080    0.00798   -0.00403
 63 O     0.00219    0.00347    0.01271
 64 O     0.00174    0.00327    0.01281
 65 O    -0.00190    0.01142    0.05364
 66 O     0.00286   -0.02212   -0.00550
 67 Ru   -0.00175    0.00281    0.12936
 68 Ru    0.01176    0.09271    0.04382
 69 O    -0.17627   -0.23188    0.24326
 70 O     0.18852   -0.23265    0.24300
 71 O     0.00366    0.01114   -0.06475
 72 O    -0.03393   -0.00394   -0.23582
 73 N     0.22028   -2.16368    5.84011
 74 O     0.26535   -1.84949    4.61404
 75 N    -0.47521    4.27341  -10.29684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.254729    1.505634   22.856489    ( 0.0000,  0.0000,  0.0000)
  73 N      2.769681    3.487848   24.770439    ( 0.0000,  0.0000,  0.0000)
  74 O      2.904662    2.611508   26.957666    ( 0.0000,  0.0000,  0.0000)
  75 N      2.825104    3.029690   25.904449    ( 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  08:28:15  -3.44   +inf  -538.779547    4      1      
iter:   2  08:31:41  -3.33  -2.84  -540.080627    3      1      
iter:   3  08:35:07  -3.44  -2.07  -538.830553    3      1      
iter:   4  08:38:32  -3.94  -2.61  -538.771696    3      1      
iter:   5  08:41:57  -4.67  -3.16  -538.768915    3      1      
iter:   6  08:45:24  -5.02  -3.59  -538.766362    3      1      
iter:   7  08:48:51  -5.01  -3.71  -538.764630    3      1      
iter:   8  08:52:17  -4.63  -3.81  -538.766097    3      1      
iter:   9  08:55:43  -5.23  -3.55  -538.763473    2      1      
iter:  10  08:59:11  -5.28  -3.85  -538.765013    2      1      
iter:  11  09:02:36  -5.64  -3.59  -538.763377    3      1      
iter:  12  09:06:01  -5.74  -3.94  -538.761707    3      1      
iter:  13  09:09:27  -6.05  -4.17  -538.762135    3      1      
iter:  14  09:12:53  -6.22  -4.34  -538.762637    3      1      
iter:  15  09:16:18  -6.27  -4.30  -538.761931    3      1      
iter:  16  09:19:44  -6.72  -4.30  -538.762620    2      1      
iter:  17  09:23:10  -6.71  -4.31  -538.762155    2      1      
iter:  18  09:26:37  -7.02  -4.45  -538.762003    2      1      
iter:  19  09:30:03  -7.07  -4.50  -538.762264    2      1      
iter:  20  09:33:31  -7.10  -4.82  -538.762239    2      1      
iter:  21  09:36:56  -7.39  -4.91  -538.762072    2      1      
iter:  22  09:40:22  -7.68  -4.80  -538.762328    2      1      

Converged after 22 iterations.

Dipole moment: (-54.569942, -38.106949, 0.126833) |e|*Ang

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

Kinetic:       +331.736729
Potential:     -500.679589
External:        +0.000000
XC:            -386.017588
Entropy (-ST):   -1.847543
Local:          +17.121890
--------------------------
Free energy:   -539.686100
Extrapolated:  -538.762328

Fermi level: -5.72486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.78862    0.14538
  0   346     -5.70779    0.10165
  0   347     -5.69399    0.09410
  0   348     -5.68324    0.08831

  1   345     -5.81497    0.31608
  1   346     -5.78122    0.28324
  1   347     -5.72086    0.21778
  1   348     -5.69611    0.19050



Forces in eV/Ang:
  0 O    -0.00066   -0.01140    2.00900
  1 Ru    0.00021   -0.01695   -2.37104
  2 Ru   -0.00000   -0.01140    1.48290
  3 O    -1.15719    0.00405   -0.56849
  4 O     1.15709    0.00394   -0.56836
  5 O    -0.00022   -0.02488   -0.18953
  6 O    -0.00002   -0.02160    0.37957
  7 Ru    0.00014   -0.02704   -0.16810
  8 Ru    0.00038    0.01973    0.21243
  9 O    -0.79565    0.00264    0.08281
 10 O     0.79578    0.00281    0.08278
 11 O    -0.00114   -0.01004   -0.23132
 12 O    -0.00086    0.05072   -0.02639
 13 Ru    0.01970   -0.00344   -0.00033
 14 Ru    0.00016   -0.00434   -0.00086
 15 O    -0.00664    0.00321    0.00919
 16 O     0.00719    0.00027    0.00487
 17 O    -0.01680    0.00699    0.02335
 18 O     0.00029    0.04102   -0.00146
 19 Ru   -0.02692   -0.00556    0.06091
 20 Ru    0.03073   -0.06704    0.26751
 21 O     0.07451   -0.08682   -0.10170
 22 O    -0.04141    0.01949   -0.02779
 23 O     0.00874    0.00495   -0.04982
 24 O     0.00020   -0.00624    1.98070
 25 Ru    0.00059    0.02569   -2.40647
 26 Ru    0.00006    0.00349    1.51752
 27 O    -1.21469   -0.00502   -0.59526
 28 O     1.21445   -0.00487   -0.59508
 29 O    -0.00011    0.00782   -0.21519
 30 O    -0.00013    0.00627    0.35925
 31 Ru    0.00030    0.05305   -0.19192
 32 Ru   -0.00001   -0.05938    0.31307
 33 O    -0.84347   -0.00186    0.01208
 34 O     0.84363   -0.00226    0.01217
 35 O    -0.00117   -0.04842   -0.26006
 36 O    -0.00311   -0.00450    0.00947
 37 Ru    0.01410   -0.12037    0.10143
 38 Ru    0.00032    0.00334   -0.01863
 39 O    -0.00660   -0.00162    0.02018
 40 O     0.00795    0.00088    0.01640
 41 O     0.00242    0.00024    0.07500
 42 O     0.00295    0.00404   -0.00623
 43 Ru   -0.02105   -0.00438    0.12824
 44 Ru    0.00673   -0.07392   -1.17118
 45 O    -0.18092    0.26873    0.25094
 46 O     0.20680    0.17993    0.30285
 47 O    -0.00624    0.00988   -0.15866
 48 O     0.00011    0.02330    1.99714
 49 Ru   -0.00043   -0.00938   -2.39765
 50 Ru    0.00003    0.00713    1.49401
 51 O    -1.21386    0.00139   -0.59064
 52 O     1.21390    0.00138   -0.59054
 53 O     0.00015    0.01884   -0.20817
 54 O    -0.00011    0.00897    0.36829
 55 Ru    0.00048   -0.01431   -0.20209
 56 Ru   -0.00027    0.00460    0.30501
 57 O    -0.86368   -0.01316    0.02207
 58 O     0.86374   -0.01303    0.02136
 59 O    -0.00103    0.02318   -0.23875
 60 O    -0.00404   -0.03442   -0.03718
 61 Ru    0.00206    0.13733    0.01063
 62 Ru    0.00079    0.00773   -0.00325
 63 O     0.00206    0.00343    0.01301
 64 O     0.00181    0.00323    0.01311
 65 O    -0.00183    0.01149    0.05380
 66 O     0.00279   -0.02236   -0.00608
 67 Ru   -0.00161    0.00206    0.13562
 68 Ru    0.01131    0.09237    0.04382
 69 O    -0.17630   -0.23174    0.24577
 70 O     0.18828   -0.23252    0.24542
 71 O     0.00359    0.01049   -0.06311
 72 O    -0.03115   -0.00511   -0.27513
 73 N     0.20516   -2.32710    6.22083
 74 O     0.26631   -1.85446    4.60793
 75 N    -0.42927    4.43541  -10.73377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.253244    1.506843   22.857320    ( 0.0000,  0.0000,  0.0000)
  73 N      2.767175    3.488443   24.769622    ( 0.0000,  0.0000,  0.0000)
  74 O      2.905981    2.610912   26.960907    ( 0.0000,  0.0000,  0.0000)
  75 N      2.821436    3.028248   25.907699    ( 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  10:00:14  -3.62   +inf  -538.927364    4      1      
iter:   2  10:03:39  -2.38  -2.39  -552.393352    3      1      
iter:   3  10:07:06  -2.67  -1.57  -538.803449    4      1      
iter:   4  10:10:31  -3.50  -2.77  -538.759733    3      1      
iter:   5  10:13:56  -3.94  -3.04  -538.746852    3      1      
iter:   6  10:17:22  -4.34  -3.16  -538.736101    3      1      
iter:   7  10:20:48  -4.83  -3.71  -538.734747    3      1      
iter:   8  10:24:14  -5.07  -3.81  -538.735143    3      1      
iter:   9  10:27:40  -5.09  -3.65  -538.731619    3      1      
iter:  10  10:31:06  -5.43  -4.17  -538.733173    3      1      
iter:  11  10:34:33  -5.52  -3.83  -538.732217    3      1      
iter:  12  10:37:59  -6.05  -3.96  -538.731369    2      1      
iter:  13  10:41:24  -6.06  -4.07  -538.731302    3      1      
iter:  14  10:44:49  -6.33  -4.51  -538.731528    2      1      
iter:  15  10:48:15  -6.44  -4.45  -538.731215    3      1      
iter:  16  10:51:48  -6.70  -4.67  -538.731057    2      1      
iter:  17  10:55:33  -7.11  -4.52  -538.731751    2      1      
iter:  18  10:59:18  -7.15  -4.32  -538.731324    2      1      
iter:  19  11:03:04  -7.29  -4.76  -538.731106    2      1      
iter:  20  11:06:51  -7.59  -4.77  -538.731196    2      1      

Converged after 20 iterations.

Dipole moment: (-54.570096, -38.107522, 0.131880) |e|*Ang

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

Kinetic:       +331.202821
Potential:     -500.240288
External:        +0.000000
XC:            -385.891781
Entropy (-ST):   -1.847913
Local:          +17.122008
--------------------------
Free energy:   -539.655153
Extrapolated:  -538.731196

Fermi level: -5.72074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.78463    0.14544
  0   346     -5.70347    0.10154
  0   347     -5.68978    0.09405
  0   348     -5.67935    0.08844

  1   345     -5.81096    0.31618
  1   346     -5.77715    0.28329
  1   347     -5.71670    0.21774
  1   348     -5.69180    0.19029



Forces in eV/Ang:
  0 O    -0.00065   -0.01144    2.00702
  1 Ru    0.00021   -0.01679   -2.37298
  2 Ru   -0.00001   -0.01146    1.48327
  3 O    -1.15744    0.00411   -0.56896
  4 O     1.15735    0.00401   -0.56883
  5 O    -0.00022   -0.02491   -0.18938
  6 O    -0.00002   -0.02161    0.37958
  7 Ru    0.00015   -0.02691   -0.16845
  8 Ru    0.00038    0.01965    0.21202
  9 O    -0.79577    0.00268    0.08281
 10 O     0.79589    0.00285    0.08277
 11 O    -0.00113   -0.01004   -0.23122
 12 O    -0.00083    0.05086   -0.02668
 13 Ru    0.01916   -0.00340   -0.00153
 14 Ru    0.00017   -0.00443   -0.00175
 15 O    -0.00655    0.00318    0.00886
 16 O     0.00714    0.00031    0.00467
 17 O    -0.01628    0.00784    0.02345
 18 O     0.00022    0.04084   -0.00136
 19 Ru   -0.02596   -0.00516    0.05988
 20 Ru    0.03009   -0.06794    0.28989
 21 O     0.07251   -0.08382   -0.09773
 22 O    -0.04045    0.01912   -0.02641
 23 O     0.00833    0.00500   -0.04968
 24 O     0.00019   -0.00636    1.97880
 25 Ru    0.00058    0.02550   -2.40831
 26 Ru    0.00005    0.00334    1.51782
 27 O    -1.21493   -0.00510   -0.59573
 28 O     1.21469   -0.00496   -0.59555
 29 O    -0.00011    0.00772   -0.21500
 30 O    -0.00013    0.00623    0.35933
 31 Ru    0.00030    0.05287   -0.19226
 32 Ru   -0.00000   -0.05947    0.31256
 33 O    -0.84359   -0.00191    0.01205
 34 O     0.84374   -0.00230    0.01214
 35 O    -0.00116   -0.04847   -0.25999
 36 O    -0.00300   -0.00473    0.00949
 37 Ru    0.01365   -0.12132    0.10058
 38 Ru    0.00032    0.00320   -0.01969
 39 O    -0.00661   -0.00162    0.01979
 40 O     0.00798    0.00081    0.01613
 41 O     0.00243    0.00019    0.07337
 42 O     0.00290    0.00392   -0.00613
 43 Ru   -0.02014   -0.00461    0.12757
 44 Ru    0.00642   -0.07474   -1.17004
 45 O    -0.18059    0.26798    0.25278
 46 O     0.20562    0.18192    0.30259
 47 O    -0.00645    0.00942   -0.15835
 48 O     0.00010    0.02345    1.99518
 49 Ru   -0.00041   -0.00934   -2.39929
 50 Ru    0.00003    0.00734    1.49433
 51 O    -1.21412    0.00141   -0.59113
 52 O     1.21416    0.00140   -0.59103
 53 O     0.00015    0.01894   -0.20799
 54 O    -0.00011    0.00902    0.36836
 55 Ru    0.00048   -0.01427   -0.20244
 56 Ru   -0.00026    0.00485    0.30453
 57 O    -0.86380   -0.01317    0.02205
 58 O     0.86386   -0.01305    0.02135
 59 O    -0.00102    0.02324   -0.23867
 60 O    -0.00393   -0.03438   -0.03729
 61 Ru    0.00202    0.13792    0.00962
 62 Ru    0.00078    0.00795   -0.00413
 63 O     0.00211    0.00343    0.01265
 64 O     0.00171    0.00322    0.01274
 65 O    -0.00176    0.01145    0.05271
 66 O     0.00273   -0.02203   -0.00599
 67 Ru   -0.00142    0.00224    0.13368
 68 Ru    0.01086    0.09276    0.04622
 69 O    -0.17660   -0.23186    0.24624
 70 O     0.18828   -0.23270    0.24584
 71 O     0.00351    0.01079   -0.06267
 72 O    -0.03287   -0.00503   -0.29614
 73 N     0.18417   -2.41900    6.43320
 74 O     0.26752   -1.84999    4.57619
 75 N    -0.42684    4.49445  -10.90679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.251736    1.507981   22.857943    ( 0.0000,  0.0000,  0.0000)
  73 N      2.764524    3.488992   24.770119    ( 0.0000,  0.0000,  0.0000)
  74 O      2.907341    2.610302   26.964155    ( 0.0000,  0.0000,  0.0000)
  75 N      2.817716    3.027711   25.909338    ( 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  11:58:48  -3.84   +inf  -538.732932    3      1      
iter:   2  12:02:35  -3.61  -3.02  -539.605968    2      1      
iter:   3  12:06:23  -3.78  -2.15  -538.730498    3      1      
iter:   4  12:10:09  -4.59  -3.28  -538.732872    3      1      
iter:   5  12:13:55  -5.01  -3.74  -538.731922    2      1      
iter:   6  12:17:40  -5.12  -3.66  -538.730505    3      1      
iter:   7  12:21:27  -5.48  -3.81  -538.730964    2      1      
iter:   8  12:25:13  -5.87  -4.10  -538.731214    3      1      
iter:   9  12:28:59  -6.08  -3.98  -538.729434    2      1      
iter:  10  12:32:44  -6.36  -4.04  -538.730410    3      1      
iter:  11  12:36:29  -5.86  -4.34  -538.730415    3      1      
iter:  12  12:40:15  -6.32  -4.12  -538.729973    2      1      
iter:  13  12:44:02  -6.11  -4.37  -538.729800    2      1      
iter:  14  12:47:51  -6.69  -4.62  -538.730020    2      1      
iter:  15  12:51:38  -7.04  -4.59  -538.729765    2      1      
iter:  16  12:55:24  -7.24  -4.73  -538.729876    2      1      
iter:  17  12:58:53  -7.44  -4.80  -538.730003    2      1      

Converged after 17 iterations.

Dipole moment: (-54.570407, -38.106439, 0.129761) |e|*Ang

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

Kinetic:       +330.727818
Potential:     -499.860151
External:        +0.000000
XC:            -385.791556
Entropy (-ST):   -1.847675
Local:          +17.117723
--------------------------
Free energy:   -539.653841
Extrapolated:  -538.730003

Fermi level: -5.72272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.78643    0.14536
  0   346     -5.70568    0.10167
  0   347     -5.69188    0.09411
  0   348     -5.68110    0.08832

  1   345     -5.81291    0.31615
  1   346     -5.77905    0.28321
  1   347     -5.71875    0.21781
  1   348     -5.69400    0.19053



Forces in eV/Ang:
  0 O    -0.00063   -0.01154    2.00691
  1 Ru    0.00020   -0.01665   -2.37324
  2 Ru   -0.00001   -0.01155    1.48232
  3 O    -1.15761    0.00417   -0.56895
  4 O     1.15753    0.00407   -0.56882
  5 O    -0.00022   -0.02499   -0.18979
  6 O    -0.00002   -0.02164    0.37920
  7 Ru    0.00015   -0.02686   -0.16843
  8 Ru    0.00038    0.01959    0.21197
  9 O    -0.79571    0.00266    0.08279
 10 O     0.79582    0.00283    0.08274
 11 O    -0.00111   -0.01004   -0.23120
 12 O    -0.00080    0.05091   -0.02656
 13 Ru    0.01859   -0.00430   -0.00088
 14 Ru    0.00017   -0.00437   -0.00121
 15 O    -0.00646    0.00306    0.00911
 16 O     0.00709    0.00027    0.00504
 17 O    -0.01578    0.00886    0.02355
 18 O     0.00013    0.04084   -0.00187
 19 Ru   -0.02511   -0.00579    0.06573
 20 Ru    0.02972   -0.06829    0.31034
 21 O     0.07029   -0.08138   -0.09296
 22 O    -0.03935    0.01802   -0.02452
 23 O     0.00779    0.00554   -0.04658
 24 O     0.00018   -0.00650    1.97870
 25 Ru    0.00057    0.02530   -2.40846
 26 Ru    0.00005    0.00321    1.51685
 27 O    -1.21511   -0.00520   -0.59572
 28 O     1.21488   -0.00506   -0.59555
 29 O    -0.00011    0.00761   -0.21538
 30 O    -0.00012    0.00621    0.35914
 31 Ru    0.00031    0.05277   -0.19220
 32 Ru    0.00001   -0.05943    0.31266
 33 O    -0.84354   -0.00192    0.01206
 34 O     0.84368   -0.00230    0.01214
 35 O    -0.00115   -0.04845   -0.26000
 36 O    -0.00288   -0.00494    0.01010
 37 Ru    0.01318   -0.12079    0.10175
 38 Ru    0.00031    0.00336   -0.01859
 39 O    -0.00659   -0.00147    0.02001
 40 O     0.00798    0.00088    0.01649
 41 O     0.00246    0.00032    0.07355
 42 O     0.00285    0.00444   -0.00657
 43 Ru   -0.01928   -0.00381    0.13419
 44 Ru    0.00602   -0.07448   -1.16787
 45 O    -0.18023    0.26783    0.25522
 46 O     0.20439    0.18463    0.30282
 47 O    -0.00657    0.00965   -0.15494
 48 O     0.00010    0.02368    1.99511
 49 Ru   -0.00040   -0.00927   -2.39926
 50 Ru    0.00003    0.00756    1.49338
 51 O    -1.21433    0.00145   -0.59112
 52 O     1.21436    0.00144   -0.59103
 53 O     0.00014    0.01912   -0.20841
 54 O    -0.00011    0.00907    0.36810
 55 Ru    0.00048   -0.01424   -0.20236
 56 Ru   -0.00026    0.00489    0.30459
 57 O    -0.86371   -0.01316    0.02208
 58 O     0.86376   -0.01304    0.02140
 59 O    -0.00101    0.02322   -0.23868
 60 O    -0.00379   -0.03424   -0.03680
 61 Ru    0.00198    0.13791    0.01097
 62 Ru    0.00076    0.00772   -0.00308
 63 O     0.00211    0.00342    0.01319
 64 O     0.00165    0.00321    0.01327
 65 O    -0.00168    0.01125    0.05339
 66 O     0.00266   -0.02248   -0.00645
 67 Ru   -0.00126    0.00206    0.14057
 68 Ru    0.01043    0.09152    0.04839
 69 O    -0.17700   -0.23188    0.24870
 70 O     0.18842   -0.23281    0.24825
 71 O     0.00342    0.01010   -0.05994
 72 O    -0.03678   -0.00249   -0.31064
 73 N     0.15809   -2.45310    6.51123
 74 O     0.25744   -1.77617    4.36847
 75 N    -0.43034    4.44773  -10.76403

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.250177    1.509088   22.858393    ( 0.0000,  0.0000,  0.0000)
  73 N      2.761710    3.489509   24.772161    ( 0.0000,  0.0000,  0.0000)
  74 O      2.908718    2.609946   26.966763    ( 0.0000,  0.0000,  0.0000)
  75 N      2.813583    3.028229   25.909827    ( 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  13:33:11  -3.83   +inf  -538.804340    3      1      
iter:   2  13:37:00  -2.88  -2.62  -543.352605    3      1      
iter:   3  13:40:47  -3.13  -1.79  -538.770558    3      1      
iter:   4  13:44:36  -3.86  -3.07  -538.762184    3      1      
iter:   5  13:48:26  -4.42  -3.34  -538.758051    3      1      
iter:   6  13:52:15  -4.59  -3.43  -538.751552    3      1      
iter:   7  13:56:02  -5.14  -3.73  -538.754155    2      1      
iter:   8  13:59:49  -5.31  -3.91  -538.753078    3      1      
iter:   9  14:03:38  -5.82  -4.15  -538.752389    2      1      
iter:  10  14:07:26  -6.13  -4.44  -538.752615    2      1      
iter:  11  14:11:15  -6.20  -4.34  -538.753695    2      1      
iter:  12  14:15:03  -5.84  -3.84  -538.752012    3      1      
iter:  13  14:18:53  -6.41  -4.76  -538.752092    2      1      
iter:  14  14:22:40  -6.75  -4.84  -538.752066    2      1      
iter:  15  14:26:27  -7.19  -4.89  -538.752146    2      1      
iter:  16  14:30:16  -7.39  -5.04  -538.751978    2      1      
iter:  17  14:34:05  -7.70  -4.73  -538.752322    2      1      

Converged after 17 iterations.

Dipole moment: (-54.570538, -38.102714, 0.118514) |e|*Ang

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

Kinetic:       +330.487225
Potential:     -499.682646
External:        +0.000000
XC:            -385.749481
Entropy (-ST):   -1.847641
Local:          +17.116400
--------------------------
Free energy:   -539.676143
Extrapolated:  -538.752322

Fermi level: -5.73218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.79587    0.14535
  0   346     -5.71512    0.10165
  0   347     -5.70132    0.09410
  0   348     -5.69053    0.08830

  1   345     -5.82246    0.31623
  1   346     -5.78852    0.28321
  1   347     -5.72829    0.21789
  1   348     -5.70348    0.19055



Forces in eV/Ang:
  0 O    -0.00061   -0.01146    2.00759
  1 Ru    0.00019   -0.01693   -2.37204
  2 Ru   -0.00001   -0.01144    1.48353
  3 O    -1.15789    0.00404   -0.56855
  4 O     1.15782    0.00395   -0.56843
  5 O    -0.00021   -0.02489   -0.18962
  6 O    -0.00002   -0.02160    0.37987
  7 Ru    0.00016   -0.02701   -0.16827
  8 Ru    0.00038    0.01963    0.21229
  9 O    -0.79594    0.00263    0.08304
 10 O     0.79604    0.00279    0.08299
 11 O    -0.00109   -0.01002   -0.23143
 12 O    -0.00077    0.05105   -0.02680
 13 Ru    0.01804   -0.00415   -0.00124
 14 Ru    0.00016   -0.00428   -0.00117
 15 O    -0.00640    0.00302    0.00913
 16 O     0.00706    0.00030    0.00520
 17 O    -0.01501    0.00975    0.02387
 18 O     0.00004    0.04078   -0.00154
 19 Ru   -0.02424   -0.00547    0.06620
 20 Ru    0.02888   -0.06910    0.32402
 21 O     0.06822   -0.07837   -0.09034
 22 O    -0.03846    0.01737   -0.02444
 23 O     0.00712    0.00534   -0.04970
 24 O     0.00017   -0.00622    1.97926
 25 Ru    0.00055    0.02571   -2.40734
 26 Ru    0.00005    0.00351    1.51819
 27 O    -1.21537   -0.00503   -0.59530
 28 O     1.21514   -0.00489   -0.59513
 29 O    -0.00012    0.00782   -0.21532
 30 O    -0.00012    0.00630    0.35956
 31 Ru    0.00031    0.05299   -0.19205
 32 Ru    0.00002   -0.05930    0.31280
 33 O    -0.84377   -0.00187    0.01229
 34 O     0.84390   -0.00223    0.01237
 35 O    -0.00114   -0.04846   -0.26028
 36 O    -0.00277   -0.00491    0.01003
 37 Ru    0.01273   -0.12145    0.10185
 38 Ru    0.00029    0.00323   -0.01880
 39 O    -0.00664   -0.00141    0.02000
 40 O     0.00804    0.00088    0.01662
 41 O     0.00250    0.00014    0.07311
 42 O     0.00278    0.00432   -0.00639
 43 Ru   -0.01836   -0.00405    0.13383
 44 Ru    0.00549   -0.07505   -1.17088
 45 O    -0.17987    0.26701    0.25534
 46 O     0.20312    0.18680    0.30079
 47 O    -0.00694    0.00970   -0.15825
 48 O     0.00009    0.02333    1.99572
 49 Ru   -0.00038   -0.00941   -2.39855
 50 Ru    0.00003    0.00715    1.49470
 51 O    -1.21457    0.00139   -0.59068
 52 O     1.21460    0.00138   -0.59059
 53 O     0.00014    0.01883   -0.20832
 54 O    -0.00010    0.00896    0.36857
 55 Ru    0.00048   -0.01431   -0.20235
 56 Ru   -0.00024    0.00479    0.30479
 57 O    -0.86395   -0.01319    0.02223
 58 O     0.86400   -0.01307    0.02156
 59 O    -0.00100    0.02323   -0.23894
 60 O    -0.00366   -0.03442   -0.03693
 61 Ru    0.00194    0.13804    0.01059
 62 Ru    0.00074    0.00775   -0.00322
 63 O     0.00209    0.00340    0.01319
 64 O     0.00160    0.00318    0.01327
 65 O    -0.00162    0.01129    0.05304
 66 O     0.00259   -0.02226   -0.00625
 67 Ru   -0.00111    0.00217    0.14006
 68 Ru    0.00998    0.09141    0.04697
 69 O    -0.17711   -0.23192    0.24873
 70 O     0.18827   -0.23287    0.24818
 71 O     0.00331    0.01024   -0.06251
 72 O    -0.03548   -0.00620   -0.32929
 73 N     0.14201   -2.43315    6.45096
 74 O     0.24161   -1.67174    4.07560
 75 N    -0.39864    4.31276  -10.39140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.249122    1.509953   22.858612    ( 0.0000,  0.0000,  0.0000)
  73 N      2.759103    3.488895   24.775801    ( 0.0000,  0.0000,  0.0000)
  74 O      2.910222    2.608363   26.972487    ( 0.0000,  0.0000,  0.0000)
  75 N      2.808601    3.031672   25.903206    ( 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  15:11:40  -3.07   +inf  -538.986220    3      1      
iter:   2  15:15:29  -2.69  -2.51  -545.200571    3      1      
iter:   3  15:19:19  -2.95  -1.72  -538.924380    4      1      
iter:   4  15:23:06  -3.40  -2.83  -538.913116    3      1      
iter:   5  15:26:54  -3.72  -2.86  -538.882108    3      1      
iter:   6  15:30:43  -3.77  -3.21  -538.879565    3      1      
iter:   7  15:34:31  -4.37  -3.01  -538.889661    2      1      
iter:   8  15:38:19  -4.50  -3.21  -538.878546    3      1      
iter:   9  15:42:08  -4.86  -3.81  -538.875415    2      1      
iter:  10  15:45:56  -5.06  -3.42  -538.878987    3      1      
iter:  11  15:49:44  -5.03  -3.54  -538.885509    2      1      
iter:  12  15:53:33  -4.69  -3.24  -538.876632    3      1      
iter:  13  15:57:21  -4.82  -4.05  -538.875941    1      1      
iter:  14  16:01:09  -5.37  -4.38  -538.876132    2      1      
iter:  15  16:04:58  -5.89  -4.39  -538.875805    2      1      
iter:  16  16:08:47  -6.44  -4.63  -538.876309    2      1      
iter:  17  16:12:35  -6.51  -4.35  -538.875979    2      1      
iter:  18  16:16:24  -6.62  -4.54  -538.875557    2      1      
iter:  19  16:20:12  -7.26  -4.31  -538.876160    2      1      
iter:  20  16:24:01  -7.11  -4.51  -538.875595    2      1      
iter:  21  16:27:50  -6.89  -4.45  -538.876102    2      1      
iter:  22  16:31:38  -7.03  -4.59  -538.875879    2      1      
iter:  23  16:35:26  -7.74  -5.31  -538.875848    2      1      

Converged after 23 iterations.

Dipole moment: (-54.571764, -38.088797, 0.078408) |e|*Ang

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

Kinetic:       +329.786330
Potential:     -499.207448
External:        +0.000000
XC:            -385.649772
Entropy (-ST):   -1.848015
Local:          +17.119049
--------------------------
Free energy:   -539.799856
Extrapolated:  -538.875848

Fermi level: -5.76819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.83197    0.14539
  0   346     -5.75098    0.10157
  0   347     -5.73724    0.09405
  0   348     -5.72678    0.08842

  1   345     -5.85857    0.31632
  1   346     -5.82460    0.28328
  1   347     -5.76423    0.21782
  1   348     -5.73928    0.19032



Forces in eV/Ang:
  0 O    -0.00060   -0.01140    2.00851
  1 Ru    0.00018   -0.01688   -2.37552
  2 Ru   -0.00001   -0.01134    1.48254
  3 O    -1.15772    0.00405   -0.56915
  4 O     1.15765    0.00396   -0.56903
  5 O    -0.00021   -0.02486   -0.18919
  6 O    -0.00002   -0.02158    0.37931
  7 Ru    0.00017   -0.02700   -0.16869
  8 Ru    0.00038    0.01961    0.21162
  9 O    -0.79576    0.00263    0.08272
 10 O     0.79586    0.00279    0.08266
 11 O    -0.00108   -0.01002   -0.23135
 12 O    -0.00076    0.05130   -0.02703
 13 Ru    0.01762   -0.00436   -0.00160
 14 Ru    0.00017   -0.00426   -0.00154
 15 O    -0.00637    0.00302    0.00870
 16 O     0.00707    0.00035    0.00485
 17 O    -0.01461    0.01130    0.02438
 18 O     0.00001    0.04066   -0.00161
 19 Ru   -0.02339   -0.00559    0.06265
 20 Ru    0.02691   -0.07147    0.32045
 21 O     0.06645   -0.07586   -0.08919
 22 O    -0.03741    0.01771   -0.02456
 23 O     0.00756    0.00532   -0.05112
 24 O     0.00017   -0.00623    1.98017
 25 Ru    0.00054    0.02579   -2.41095
 26 Ru    0.00004    0.00348    1.51718
 27 O    -1.21518   -0.00498   -0.59590
 28 O     1.21496   -0.00485   -0.59573
 29 O    -0.00012    0.00780   -0.21486
 30 O    -0.00011    0.00629    0.35895
 31 Ru    0.00031    0.05302   -0.19250
 32 Ru    0.00003   -0.05925    0.31207
 33 O    -0.84360   -0.00187    0.01196
 34 O     0.84373   -0.00222    0.01203
 35 O    -0.00113   -0.04843   -0.26017
 36 O    -0.00271   -0.00472    0.00999
 37 Ru    0.01246   -0.12256    0.10219
 38 Ru    0.00030    0.00330   -0.01929
 39 O    -0.00670   -0.00138    0.01961
 40 O     0.00811    0.00086    0.01630
 41 O     0.00254   -0.00026    0.07243
 42 O     0.00272    0.00437   -0.00633
 43 Ru   -0.01754   -0.00458    0.12781
 44 Ru    0.00512   -0.07497   -1.17332
 45 O    -0.17948    0.26593    0.25469
 46 O     0.20225    0.18724    0.29892
 47 O    -0.00718    0.00955   -0.15794
 48 O     0.00009    0.02326    1.99667
 49 Ru   -0.00037   -0.00952   -2.40210
 50 Ru    0.00002    0.00708    1.49367
 51 O    -1.21438    0.00136   -0.59129
 52 O     1.21441    0.00135   -0.59120
 53 O     0.00013    0.01878   -0.20789
 54 O    -0.00010    0.00896    0.36801
 55 Ru    0.00048   -0.01437   -0.20272
 56 Ru   -0.00023    0.00482    0.30409
 57 O    -0.86380   -0.01321    0.02192
 58 O     0.86384   -0.01310    0.02127
 59 O    -0.00099    0.02321   -0.23882
 60 O    -0.00357   -0.03478   -0.03721
 61 Ru    0.00190    0.13872    0.01041
 62 Ru    0.00075    0.00763   -0.00370
 63 O     0.00203    0.00336    0.01272
 64 O     0.00163    0.00314    0.01279
 65 O    -0.00157    0.01136    0.05291
 66 O     0.00256   -0.02215   -0.00613
 67 Ru   -0.00102    0.00341    0.13578
 68 Ru    0.00967    0.09192    0.04717
 69 O    -0.17687   -0.23201    0.24801
 70 O     0.18783   -0.23293    0.24734
 71 O     0.00331    0.01020   -0.06570
 72 O    -0.03732   -0.00433   -0.32969
 73 N     0.09642   -2.22047    5.94066
 74 O     0.12344   -1.16026    2.76654
 75 N    -0.20330    3.58224   -8.57557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.247841    1.510877   22.858744    ( 0.0000,  0.0000,  0.0000)
  73 N      2.756479    3.488220   24.781221    ( 0.0000,  0.0000,  0.0000)
  74 O      2.911466    2.607600   26.976129    ( 0.0000,  0.0000,  0.0000)
  75 N      2.804175    3.034992   25.897708    ( 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  17:38:55  -3.20   +inf  -539.044014    3      1      
iter:   2  17:42:24  -3.15  -2.77  -540.533199    3      1      
iter:   3  17:45:51  -3.45  -1.97  -539.059699    3      1      
iter:   4  17:49:18  -3.78  -2.67  -538.991579    3      1      
iter:   5  17:52:47  -3.84  -3.04  -538.973107    2      1      
iter:   6  17:56:13  -4.36  -3.29  -538.971718    3      1      
iter:   7  17:59:39  -4.58  -3.35  -538.971618    2      1      
iter:   8  18:03:06  -4.73  -3.50  -538.971789    3      1      
iter:   9  18:06:34  -4.76  -3.77  -538.972093    2      1      
iter:  10  18:10:00  -4.85  -3.87  -538.971496    3      1      
iter:  11  18:13:28  -5.10  -3.83  -538.970927    2      1      
iter:  12  18:16:55  -5.41  -3.81  -538.974123    2      1      
iter:  13  18:20:22  -6.25  -3.71  -538.972277    2      1      
iter:  14  18:23:50  -6.27  -4.09  -538.971669    2      1      
iter:  15  18:27:16  -5.98  -4.34  -538.972328    2      1      
iter:  16  18:30:44  -6.33  -4.30  -538.971848    2      1      
iter:  17  18:34:11  -6.53  -4.58  -538.971908    2      1      
iter:  18  18:37:38  -6.72  -4.54  -538.972236    2      1      
iter:  19  18:41:06  -6.79  -4.53  -538.972131    2      1      
iter:  20  18:44:32  -6.91  -4.57  -538.971707    2      1      
iter:  21  18:47:58  -7.24  -4.50  -538.972125    2      1      
iter:  22  18:51:27  -7.50  -4.80  -538.971945    2      1      

Converged after 22 iterations.

Dipole moment: (-54.573026, -38.077736, 0.045858) |e|*Ang

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

Kinetic:       +329.648604
Potential:     -499.148815
External:        +0.000000
XC:            -385.668011
Entropy (-ST):   -1.848056
Local:          +17.120305
--------------------------
Free energy:   -539.895973
Extrapolated:  -538.971945

Fermi level: -5.79716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.86097    0.14541
  0   346     -5.77986    0.10152
  0   347     -5.76615    0.09402
  0   348     -5.75574    0.08842

  1   345     -5.88765    0.31642
  1   346     -5.85356    0.28327
  1   347     -5.79325    0.21787
  1   348     -5.76818    0.19024



Forces in eV/Ang:
  0 O    -0.00058   -0.01137    2.00931
  1 Ru    0.00017   -0.01691   -2.37635
  2 Ru   -0.00001   -0.01132    1.48105
  3 O    -1.15748    0.00401   -0.56956
  4 O     1.15741    0.00393   -0.56945
  5 O    -0.00021   -0.02485   -0.18874
  6 O    -0.00002   -0.02155    0.37913
  7 Ru    0.00018   -0.02703   -0.16819
  8 Ru    0.00037    0.01957    0.21204
  9 O    -0.79575    0.00263    0.08267
 10 O     0.79584    0.00279    0.08260
 11 O    -0.00106   -0.01002   -0.23114
 12 O    -0.00073    0.05145   -0.02745
 13 Ru    0.01710   -0.00426   -0.00252
 14 Ru    0.00017   -0.00423   -0.00233
 15 O    -0.00638    0.00298    0.00818
 16 O     0.00711    0.00039    0.00444
 17 O    -0.01412    0.01265    0.02458
 18 O    -0.00003    0.04036   -0.00190
 19 Ru   -0.02261   -0.00593    0.06412
 20 Ru    0.02610   -0.07347    0.31929
 21 O     0.06487   -0.07354   -0.08604
 22 O    -0.03687    0.01709   -0.02341
 23 O     0.00749    0.00569   -0.04926
 24 O     0.00016   -0.00616    1.98097
 25 Ru    0.00052    0.02588   -2.41184
 26 Ru    0.00004    0.00353    1.51569
 27 O    -1.21493   -0.00493   -0.59629
 28 O     1.21472   -0.00480   -0.59613
 29 O    -0.00012    0.00784   -0.21440
 30 O    -0.00011    0.00629    0.35868
 31 Ru    0.00031    0.05305   -0.19200
 32 Ru    0.00004   -0.05921    0.31243
 33 O    -0.84358   -0.00186    0.01190
 34 O     0.84370   -0.00220    0.01196
 35 O    -0.00113   -0.04841   -0.26000
 36 O    -0.00260   -0.00471    0.00987
 37 Ru    0.01209   -0.12346    0.10176
 38 Ru    0.00030    0.00322   -0.02016
 39 O    -0.00670   -0.00136    0.01902
 40 O     0.00812    0.00084    0.01583
 41 O     0.00259   -0.00079    0.07128
 42 O     0.00269    0.00447   -0.00650
 43 Ru   -0.01675   -0.00463    0.12760
 44 Ru    0.00461   -0.07454   -1.17178
 45 O    -0.17887    0.26540    0.25655
 46 O     0.20090    0.18892    0.29917
 47 O    -0.00725    0.00924   -0.15513
 48 O     0.00009    0.02315    1.99748
 49 Ru   -0.00035   -0.00958   -2.40307
 50 Ru    0.00002    0.00701    1.49217
 51 O    -1.21412    0.00133   -0.59168
 52 O     1.21414    0.00132   -0.59160
 53 O     0.00013    0.01872   -0.20742
 54 O    -0.00010    0.00893    0.36779
 55 Ru    0.00048   -0.01438   -0.20225
 56 Ru   -0.00022    0.00490    0.30448
 57 O    -0.86375   -0.01323    0.02181
 58 O     0.86379   -0.01313    0.02117
 59 O    -0.00099    0.02319   -0.23862
 60 O    -0.00346   -0.03493   -0.03741
 61 Ru    0.00186    0.13898    0.00950
 62 Ru    0.00074    0.00766   -0.00447
 63 O     0.00187    0.00336    0.01228
 64 O     0.00174    0.00314    0.01235
 65 O    -0.00150    0.01177    0.05254
 66 O     0.00252   -0.02188   -0.00621
 67 Ru   -0.00087    0.00432    0.13666
 68 Ru    0.00932    0.09182    0.05015
 69 O    -0.17692   -0.23211    0.25033
 70 O     0.18761   -0.23315    0.24965
 71 O     0.00330    0.00998   -0.06538
 72 O    -0.03942   -0.00130   -0.32685
 73 N     0.06303   -1.98120    5.30486
 74 O     0.03583   -0.80986    1.88999
 75 N    -0.06524    3.00260   -7.14062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.246588    1.511784   22.858885    ( 0.0000,  0.0000,  0.0000)
  73 N      2.753863    3.487532   24.786771    ( 0.0000,  0.0000,  0.0000)
  74 O      2.912738    2.606827   26.979793    ( 0.0000,  0.0000,  0.0000)
  75 N      2.799699    3.038390   25.892058    ( 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  -3.18   +inf  -539.143573    3      1      
iter:   2  20:05:58  -3.05  -2.70  -541.013865    3      1      
iter:   3  20:09:24  -3.30  -1.92  -539.207938    3      1      
iter:   4  20:12:50  -3.64  -2.53  -539.069145    3      1      
iter:   5  20:16:16  -3.83  -3.18  -539.055669    3      1      
iter:   6  20:19:42  -4.11  -3.26  -539.051775    3      1      
iter:   7  20:23:08  -4.39  -3.25  -539.051443    2      1      
iter:   8  20:26:34  -4.68  -3.44  -539.052512    3      1      
iter:   9  20:30:00  -4.91  -3.89  -539.050861    2      1      
iter:  10  20:33:26  -4.97  -3.48  -539.055782    3      1      
iter:  11  20:36:52  -4.75  -3.46  -539.052105    2      1      
iter:  12  20:40:19  -5.31  -4.03  -539.051196    3      1      
iter:  13  20:43:45  -5.56  -3.97  -539.052976    2      1      
iter:  14  20:47:10  -6.04  -3.92  -539.051434    2      1      
iter:  15  20:50:37  -6.19  -4.26  -539.052056    2      1      
iter:  16  20:54:03  -6.31  -4.46  -539.051985    2      1      
iter:  17  20:57:29  -6.37  -4.55  -539.051772    2      1      
iter:  18  21:00:56  -6.70  -4.49  -539.051953    2      1      
iter:  19  21:04:23  -7.09  -4.57  -539.052209    2      1      
iter:  20  21:07:50  -7.27  -4.49  -539.051718    2      1      
iter:  21  21:11:17  -7.44  -4.63  -539.051951    2      1      

Converged after 21 iterations.

Dipole moment: (-54.574477, -38.066527, 0.013080) |e|*Ang

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

Kinetic:       +329.659657
Potential:     -499.200176
External:        +0.000000
XC:            -385.706380
Entropy (-ST):   -1.847900
Local:          +17.118899
--------------------------
Free energy:   -539.975901
Extrapolated:  -539.051951

Fermi level: -5.82630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.88995    0.14533
  0   346     -5.80917    0.10162
  0   347     -5.79536    0.09406
  0   348     -5.78483    0.08840

  1   345     -5.91675    0.31639
  1   346     -5.88270    0.28328
  1   347     -5.82238    0.21787
  1   348     -5.79745    0.19040



Forces in eV/Ang:
  0 O    -0.00056   -0.01129    2.01031
  1 Ru    0.00016   -0.01715   -2.37820
  2 Ru   -0.00001   -0.01121    1.48055
  3 O    -1.15764    0.00393   -0.56953
  4 O     1.15758    0.00384   -0.56942
  5 O    -0.00020   -0.02479   -0.18872
  6 O    -0.00002   -0.02152    0.37895
  7 Ru    0.00019   -0.02716   -0.16838
  8 Ru    0.00037    0.01951    0.21162
  9 O    -0.79564    0.00259    0.08271
 10 O     0.79572    0.00274    0.08264
 11 O    -0.00105   -0.01005   -0.23116
 12 O    -0.00071    0.05159   -0.02708
 13 Ru    0.01659   -0.00496   -0.00195
 14 Ru    0.00017   -0.00438   -0.00143
 15 O    -0.00638    0.00298    0.00842
 16 O     0.00715    0.00046    0.00479
 17 O    -0.01367    0.01400    0.02515
 18 O    -0.00008    0.03992   -0.00182
 19 Ru   -0.02196   -0.00609    0.06851
 20 Ru    0.02572   -0.07584    0.32203
 21 O     0.06286   -0.07096   -0.08350
 22 O    -0.03588    0.01671   -0.02300
 23 O     0.00723    0.00555   -0.04901
 24 O     0.00015   -0.00597    1.98177
 25 Ru    0.00051    0.02626   -2.41384
 26 Ru    0.00004    0.00377    1.51528
 27 O    -1.21508   -0.00481   -0.59626
 28 O     1.21487   -0.00469   -0.59610
 29 O    -0.00012    0.00796   -0.21445
 30 O    -0.00011    0.00635    0.35827
 31 Ru    0.00032    0.05321   -0.19225
 32 Ru    0.00004   -0.05905    0.31179
 33 O    -0.84349   -0.00183    0.01191
 34 O     0.84360   -0.00216    0.01196
 35 O    -0.00112   -0.04841   -0.26014
 36 O    -0.00251   -0.00464    0.01040
 37 Ru    0.01173   -0.12384    0.10277
 38 Ru    0.00029    0.00334   -0.01946
 39 O    -0.00681   -0.00144    0.01918
 40 O     0.00825    0.00070    0.01610
 41 O     0.00264   -0.00096    0.07113
 42 O     0.00266    0.00451   -0.00651
 43 Ru   -0.01606   -0.00526    0.12903
 44 Ru    0.00404   -0.07441   -1.17253
 45 O    -0.17852    0.26458    0.25756
 46 O     0.19983    0.19043    0.29862
 47 O    -0.00727    0.00909   -0.15394
 48 O     0.00008    0.02287    1.99839
 49 Ru   -0.00033   -0.00972   -2.40539
 50 Ru    0.00002    0.00667    1.49176
 51 O    -1.21426    0.00130   -0.59165
 52 O     1.21429    0.00129   -0.59157
 53 O     0.00012    0.01854   -0.20747
 54 O    -0.00010    0.00885    0.36745
 55 Ru    0.00048   -0.01440   -0.20260
 56 Ru   -0.00021    0.00480    0.30393
 57 O    -0.86365   -0.01323    0.02175
 58 O     0.86369   -0.01313    0.02113
 59 O    -0.00098    0.02325   -0.23867
 60 O    -0.00334   -0.03511   -0.03705
 61 Ru    0.00182    0.13959    0.01023
 62 Ru    0.00074    0.00769   -0.00364
 63 O     0.00186    0.00339    0.01242
 64 O     0.00171    0.00316    0.01249
 65 O    -0.00143    0.01182    0.05329
 66 O     0.00248   -0.02141   -0.00614
 67 Ru   -0.00075    0.00545    0.13929
 68 Ru    0.00898    0.09187    0.05043
 69 O    -0.17683   -0.23206    0.25120
 70 O     0.18726   -0.23317    0.25050
 71 O     0.00328    0.01014   -0.06637
 72 O    -0.03964    0.00013   -0.32849
 73 N     0.00677   -1.70680    4.53259
 74 O    -0.05392   -0.47177    1.05482
 75 N     0.08344    2.37714   -5.57240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.245380    1.512659   22.858946    ( 0.0000,  0.0000,  0.0000)
  73 N      2.751078    3.486704   24.792231    ( 0.0000,  0.0000,  0.0000)
  74 O      2.914014    2.605816   26.984062    ( 0.0000,  0.0000,  0.0000)
  75 N      2.795313    3.041899   25.886278    ( 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  22:05:23  -3.15   +inf  -539.158824    3      1      
iter:   2  22:09:10  -3.43  -2.97  -539.515206    3      1      
iter:   3  22:12:56  -3.69  -2.24  -539.205666    3      1      
iter:   4  22:16:43  -3.65  -2.66  -539.141434    3      1      
iter:   5  22:20:28  -3.65  -2.87  -539.115098    3      1      
iter:   6  22:24:16  -4.28  -3.19  -539.114586    3      1      
iter:   7  22:28:01  -4.56  -3.66  -539.113516    2      1      
iter:   8  22:31:47  -4.61  -3.46  -539.117547    3      1      
iter:   9  22:35:34  -4.71  -3.55  -539.113972    3      1      
iter:  10  22:39:19  -4.79  -3.90  -539.113560    2      1      
iter:  11  22:43:06  -5.01  -3.62  -539.114985    3      1      
iter:  12  22:46:52  -5.40  -3.79  -539.114976    2      1      
iter:  13  22:50:39  -5.73  -3.87  -539.112863    2      1      
iter:  14  22:54:25  -6.25  -4.11  -539.113832    2      1      
iter:  15  22:58:11  -6.05  -4.36  -539.113461    2      1      
iter:  16  23:01:57  -5.94  -4.50  -539.113395    2      1      
iter:  17  23:05:42  -6.72  -4.25  -539.113925    2      1      
iter:  18  23:09:29  -6.56  -4.26  -539.113876    2      1      
iter:  19  23:13:15  -6.93  -4.54  -539.113217    2      1      
iter:  20  23:17:03  -6.86  -4.35  -539.113735    2      1      
iter:  21  23:20:48  -7.00  -4.74  -539.113675    2      1      
iter:  22  23:24:34  -7.29  -4.93  -539.113580    2      1      
iter:  23  23:28:22  -7.25  -4.79  -539.113757    2      1      
iter:  24  23:32:06  -7.51  -4.56  -539.113691    2      1      

Converged after 24 iterations.

Dipole moment: (-54.576136, -38.055062, -0.020405) |e|*Ang

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

Kinetic:       +329.766224
Potential:     -499.336605
External:        +0.000000
XC:            -385.745715
Entropy (-ST):   -1.847896
Local:          +17.126354
--------------------------
Free energy:   -540.037639
Extrapolated:  -539.113691

Fermi level: -5.85621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.91979    0.14529
  0   346     -5.83913    0.10165
  0   347     -5.82528    0.09406
  0   348     -5.81473    0.08839

  1   345     -5.94668    0.31641
  1   346     -5.91262    0.28329
  1   347     -5.85229    0.21788
  1   348     -5.82737    0.19041



Forces in eV/Ang:
  0 O    -0.00054   -0.01169    2.01123
  1 Ru    0.00016   -0.01752   -2.38040
  2 Ru   -0.00002   -0.01167    1.47960
  3 O    -1.15802    0.00373   -0.56957
  4 O     1.15796    0.00364   -0.56946
  5 O    -0.00020   -0.02510   -0.18905
  6 O    -0.00001   -0.02163    0.37844
  7 Ru    0.00019   -0.02748   -0.16877
  8 Ru    0.00036    0.01923    0.21139
  9 O    -0.79565    0.00248    0.08218
 10 O     0.79572    0.00262    0.08210
 11 O    -0.00104   -0.01011   -0.23148
 12 O    -0.00068    0.05166   -0.02733
 13 Ru    0.01612   -0.00561   -0.00206
 14 Ru    0.00017   -0.00453   -0.00120
 15 O    -0.00619    0.00283    0.00878
 16 O     0.00699    0.00038    0.00526
 17 O    -0.01312    0.01521    0.02553
 18 O    -0.00014    0.03963   -0.00167
 19 Ru   -0.02120   -0.00696    0.07027
 20 Ru    0.02436   -0.07721    0.31797
 21 O     0.06084   -0.06872   -0.08173
 22 O    -0.03475    0.01623   -0.02308
 23 O     0.00736    0.00577   -0.04739
 24 O     0.00015   -0.00556    1.98282
 25 Ru    0.00049    0.02621   -2.41546
 26 Ru    0.00004    0.00418    1.51432
 27 O    -1.21548   -0.00479   -0.59635
 28 O     1.21529   -0.00467   -0.59619
 29 O    -0.00012    0.00830   -0.21478
 30 O    -0.00010    0.00650    0.35778
 31 Ru    0.00032    0.05320   -0.19254
 32 Ru    0.00005   -0.05875    0.31158
 33 O    -0.84349   -0.00183    0.01144
 34 O     0.84360   -0.00215    0.01149
 35 O    -0.00111   -0.04831   -0.26044
 36 O    -0.00242   -0.00452    0.01052
 37 Ru    0.01139   -0.12430    0.10331
 38 Ru    0.00029    0.00368   -0.01909
 39 O    -0.00672   -0.00135    0.01954
 40 O     0.00817    0.00074    0.01656
 41 O     0.00266   -0.00077    0.07115
 42 O     0.00262    0.00509   -0.00647
 43 Ru   -0.01523   -0.00545    0.12925
 44 Ru    0.00363   -0.07389   -1.17142
 45 O    -0.17846    0.26396    0.25774
 46 O     0.19911    0.19193    0.29732
 47 O    -0.00725    0.00921   -0.15065
 48 O     0.00008    0.02290    1.99935
 49 Ru   -0.00032   -0.00929   -2.40744
 50 Ru    0.00002    0.00669    1.49093
 51 O    -1.21461    0.00149   -0.59168
 52 O     1.21464    0.00148   -0.59160
 53 O     0.00011    0.01852   -0.20787
 54 O    -0.00009    0.00884    0.36670
 55 Ru    0.00048   -0.01409   -0.20292
 56 Ru   -0.00020    0.00482    0.30360
 57 O    -0.86370   -0.01312    0.02125
 58 O     0.86373   -0.01303    0.02064
 59 O    -0.00097    0.02323   -0.23895
 60 O    -0.00323   -0.03527   -0.03714
 61 Ru    0.00178    0.14017    0.01070
 62 Ru    0.00073    0.00747   -0.00329
 63 O     0.00198    0.00346    0.01287
 64 O     0.00154    0.00323    0.01293
 65 O    -0.00137    0.01153    0.05415
 66 O     0.00244   -0.02157   -0.00591
 67 Ru   -0.00063    0.00681    0.14134
 68 Ru    0.00867    0.09151    0.05176
 69 O    -0.17711   -0.23209    0.25093
 70 O     0.18731   -0.23329    0.25020
 71 O     0.00327    0.00968   -0.06667
 72 O    -0.03925    0.00272   -0.31880
 73 N    -0.10178   -1.40853    3.77056
 74 O    -0.14999   -0.14210    0.25939
 75 N     0.25394    1.72167   -3.92816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.244146    1.513548   22.858985    ( 0.0000,  0.0000,  0.0000)
  73 N      2.748660    3.485900   24.797478    ( 0.0000,  0.0000,  0.0000)
  74 O      2.915343    2.604978   26.987821    ( 0.0000,  0.0000,  0.0000)
  75 N      2.790702    3.045507   25.880241    ( 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  00:28:57  -3.16   +inf  -539.201121    3      1      
iter:   2  00:32:43  -3.39  -2.96  -539.724018    3      1      
iter:   3  00:36:30  -3.65  -2.17  -539.222401    3      1      
iter:   4  00:40:16  -3.65  -2.75  -539.181726    3      1      
iter:   5  00:44:02  -3.63  -2.88  -539.157206    3      1      
iter:   6  00:47:49  -4.17  -3.14  -539.155547    3      1      
iter:   7  00:51:37  -4.51  -3.56  -539.154804    3      1      
iter:   8  00:55:23  -4.74  -3.43  -539.156944    3      1      
iter:   9  00:59:11  -4.80  -3.78  -539.154519    3      1      
iter:  10  01:02:58  -4.85  -3.87  -539.155846    3      1      
iter:  11  01:06:45  -5.23  -3.93  -539.157696    3      1      
iter:  12  01:10:32  -5.30  -3.56  -539.155600    3      1      
iter:  13  01:14:20  -5.61  -4.07  -539.154002    2      1      
iter:  14  01:18:06  -5.96  -3.96  -539.155553    2      1      
iter:  15  01:21:54  -6.20  -4.20  -539.154894    2      1      
iter:  16  01:25:40  -6.35  -4.45  -539.155122    2      1      
iter:  17  01:29:27  -6.49  -4.47  -539.155790    2      1      
iter:  18  01:33:13  -6.61  -4.03  -539.155221    2      1      
iter:  19  01:37:00  -6.91  -4.50  -539.154708    2      1      
iter:  20  01:40:46  -6.95  -4.42  -539.155412    2      1      
iter:  21  01:44:32  -7.13  -4.47  -539.155078    2      1      
iter:  22  01:48:19  -7.32  -4.87  -539.155145    2      1      
iter:  23  01:52:06  -7.22  -4.92  -539.155328    2      1      
iter:  24  01:55:52  -7.59  -4.46  -539.155065    2      1      

Converged after 24 iterations.

Dipole moment: (-54.577894, -38.043719, -0.052784) |e|*Ang

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

Kinetic:       +330.038975
Potential:     -499.586555
External:        +0.000000
XC:            -385.810801
Entropy (-ST):   -1.848082
Local:          +17.127358
--------------------------
Free energy:   -540.079106
Extrapolated:  -539.155065

Fermi level: -5.88529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.94890    0.14531
  0   346     -5.86813    0.10160
  0   347     -5.85433    0.09405
  0   348     -5.84397    0.08848

  1   345     -5.97582    0.31646
  1   346     -5.94173    0.28332
  1   347     -5.88131    0.21780
  1   348     -5.85634    0.19029



Forces in eV/Ang:
  0 O    -0.00053   -0.01173    2.01141
  1 Ru    0.00015   -0.01716   -2.38358
  2 Ru   -0.00002   -0.01168    1.47915
  3 O    -1.15822    0.00395   -0.56988
  4 O     1.15816    0.00387   -0.56977
  5 O    -0.00019   -0.02504   -0.18896
  6 O    -0.00001   -0.02159    0.37761
  7 Ru    0.00020   -0.02720   -0.16957
  8 Ru    0.00036    0.01926    0.21041
  9 O    -0.79566    0.00262    0.08174
 10 O     0.79572    0.00276    0.08165
 11 O    -0.00102   -0.01002   -0.23178
 12 O    -0.00065    0.05187   -0.02760
 13 Ru    0.01562   -0.00593   -0.00283
 14 Ru    0.00017   -0.00437   -0.00160
 15 O    -0.00609    0.00288    0.00847
 16 O     0.00692    0.00049    0.00506
 17 O    -0.01262    0.01670    0.02578
 18 O    -0.00019    0.03981   -0.00154
 19 Ru   -0.02051   -0.00709    0.06934
 20 Ru    0.02360   -0.07882    0.31284
 21 O     0.05911   -0.06607   -0.07946
 22 O    -0.03397    0.01603   -0.02277
 23 O     0.00726    0.00643   -0.04707
 24 O     0.00014   -0.00593    1.98297
 25 Ru    0.00048    0.02586   -2.41853
 26 Ru    0.00003    0.00383    1.51379
 27 O    -1.21566   -0.00498   -0.59662
 28 O     1.21547   -0.00486   -0.59647
 29 O    -0.00012    0.00795   -0.21461
 30 O    -0.00010    0.00632    0.35722
 31 Ru    0.00032    0.05299   -0.19331
 32 Ru    0.00006   -0.05890    0.31071
 33 O    -0.84350   -0.00192    0.01107
 34 O     0.84360   -0.00223    0.01111
 35 O    -0.00110   -0.04841   -0.26069
 36 O    -0.00233   -0.00456    0.01057
 37 Ru    0.01104   -0.12484    0.10317
 38 Ru    0.00028    0.00362   -0.01934
 39 O    -0.00674   -0.00130    0.01929
 40 O     0.00819    0.00074    0.01642
 41 O     0.00270   -0.00114    0.07053
 42 O     0.00258    0.00496   -0.00632
 43 Ru   -0.01455   -0.00549    0.12745
 44 Ru    0.00318   -0.07374   -1.17123
 45 O    -0.17810    0.26338    0.25866
 46 O     0.19807    0.19356    0.29671
 47 O    -0.00724    0.00875   -0.14907
 48 O     0.00008    0.02326    1.99948
 49 Ru   -0.00030   -0.00930   -2.41022
 50 Ru    0.00002    0.00707    1.49033
 51 O    -1.21486    0.00143   -0.59200
 52 O     1.21489    0.00142   -0.59192
 53 O     0.00011    0.01878   -0.20773
 54 O    -0.00009    0.00896    0.36614
 55 Ru    0.00048   -0.01418   -0.20356
 56 Ru   -0.00019    0.00500    0.30270
 57 O    -0.86370   -0.01320    0.02094
 58 O     0.86373   -0.01311    0.02035
 59 O    -0.00097    0.02322   -0.23920
 60 O    -0.00313   -0.03539   -0.03737
 61 Ru    0.00175    0.14048    0.01036
 62 Ru    0.00073    0.00736   -0.00366
 63 O     0.00201    0.00334    0.01261
 64 O     0.00146    0.00310    0.01267
 65 O    -0.00131    0.01156    0.05397
 66 O     0.00240   -0.02163   -0.00570
 67 Ru   -0.00053    0.00747    0.14049
 68 Ru    0.00834    0.09131    0.05350
 69 O    -0.17718   -0.23253    0.25136
 70 O     0.18714   -0.23381    0.25062
 71 O     0.00325    0.00930   -0.06791
 72 O    -0.03600    0.00140   -0.31212
 73 N    -0.19066   -1.04914    2.85761
 74 O    -0.24786    0.15547   -0.45967
 75 N     0.37940    1.08205   -2.32638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.242912    1.514436   22.859026    ( 0.0000,  0.0000,  0.0000)
  73 N      2.746236    3.485096   24.802732    ( 0.0000,  0.0000,  0.0000)
  74 O      2.916671    2.604138   26.991587    ( 0.0000,  0.0000,  0.0000)
  75 N      2.786098    3.049113   25.874211    ( 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  02:52:17  -3.15   +inf  -539.322398    3      1      
iter:   2  02:56:02  -2.74  -2.57  -545.255049    3      1      
iter:   3  02:59:48  -2.99  -1.69  -539.214227    3      1      
iter:   4  03:03:35  -3.55  -2.90  -539.208339    3      1      
iter:   5  03:07:22  -3.87  -2.93  -539.180185    3      1      
iter:   6  03:11:08  -3.96  -3.41  -539.176571    3      1      
iter:   7  03:14:54  -4.25  -3.19  -539.175342    2      1      
iter:   8  03:18:40  -4.58  -3.43  -539.178305    2      1      
iter:   9  03:22:26  -5.08  -3.74  -539.175332    2      1      
iter:  10  03:26:13  -5.08  -3.60  -539.178764    3      1      
iter:  11  03:29:59  -4.71  -3.65  -539.176012    3      1      
iter:  12  03:33:46  -4.96  -3.67  -539.175398    3      1      
iter:  13  03:37:32  -5.64  -4.09  -539.175945    2      1      
iter:  14  03:41:19  -5.99  -4.23  -539.176381    2      1      
iter:  15  03:45:05  -6.11  -4.16  -539.174959    2      1      
iter:  16  03:48:53  -6.19  -4.03  -539.176432    2      1      
iter:  17  03:52:41  -6.36  -4.21  -539.176041    2      1      
iter:  18  03:56:27  -6.66  -4.25  -539.175933    2      1      
iter:  19  04:00:14  -6.82  -4.55  -539.175957    2      1      
iter:  20  04:03:59  -6.97  -4.64  -539.175803    2      1      
iter:  21  04:07:45  -7.03  -4.74  -539.175413    2      1      
iter:  22  04:11:32  -6.93  -4.33  -539.176657    2      1      
iter:  23  04:15:18  -6.93  -4.18  -539.175957    2      1      
iter:  24  04:19:05  -7.37  -4.60  -539.175808    2      1      
iter:  25  04:22:50  -7.33  -4.69  -539.175885    2      1      
iter:  26  04:26:38  -7.54  -5.12  -539.175838    2      1      

Converged after 26 iterations.

Dipole moment: (-54.579708, -38.032354, -0.085361) |e|*Ang

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

Kinetic:       +330.535346
Potential:     -500.019265
External:        +0.000000
XC:            -385.897844
Entropy (-ST):   -1.848189
Local:          +17.130020
--------------------------
Free energy:   -540.099932
Extrapolated:  -539.175838

Fermi level: -5.91409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97783    0.14537
  0   346     -5.89679    0.10152
  0   347     -5.88306    0.09401
  0   348     -5.87279    0.08848

  1   345     -6.00478    0.31661
  1   346     -5.97050    0.28329
  1   347     -5.91016    0.21785
  1   348     -5.88504    0.19017



Forces in eV/Ang:
  0 O    -0.00051   -0.01135    2.01240
  1 Ru    0.00014   -0.01659   -2.38285
  2 Ru   -0.00002   -0.01123    1.47978
  3 O    -1.15821    0.00412   -0.56882
  4 O     1.15816    0.00404   -0.56872
  5 O    -0.00019   -0.02478   -0.18798
  6 O    -0.00001   -0.02151    0.37779
  7 Ru    0.00021   -0.02687   -0.16917
  8 Ru    0.00036    0.01946    0.21098
  9 O    -0.79572    0.00269    0.08234
 10 O     0.79577    0.00283    0.08225
 11 O    -0.00101   -0.01000   -0.23153
 12 O    -0.00063    0.05208   -0.02808
 13 Ru    0.01513   -0.00525   -0.00335
 14 Ru    0.00017   -0.00406   -0.00202
 15 O    -0.00588    0.00288    0.00827
 16 O     0.00675    0.00056    0.00497
 17 O    -0.01214    0.01796    0.02568
 18 O    -0.00026    0.03992   -0.00189
 19 Ru   -0.01984   -0.00734    0.06685
 20 Ru    0.02252   -0.07975    0.30515
 21 O     0.05805   -0.06356   -0.07870
 22 O    -0.03375    0.01574   -0.02404
 23 O     0.00716    0.00687   -0.04872
 24 O     0.00013   -0.00641    1.98400
 25 Ru    0.00046    0.02576   -2.41837
 26 Ru    0.00003    0.00326    1.51437
 27 O    -1.21560   -0.00500   -0.59553
 28 O     1.21543   -0.00489   -0.59539
 29 O    -0.00012    0.00767   -0.21364
 30 O    -0.00010    0.00624    0.35743
 31 Ru    0.00032    0.05292   -0.19296
 32 Ru    0.00006   -0.05916    0.31131
 33 O    -0.84357   -0.00192    0.01162
 34 O     0.84366   -0.00222    0.01166
 35 O    -0.00109   -0.04843   -0.26041
 36 O    -0.00224   -0.00467    0.01046
 37 Ru    0.01068   -0.12600    0.10328
 38 Ru    0.00028    0.00328   -0.01971
 39 O    -0.00656   -0.00121    0.01909
 40 O     0.00803    0.00078    0.01632
 41 O     0.00272   -0.00137    0.07007
 42 O     0.00255    0.00497   -0.00666
 43 Ru   -0.01381   -0.00571    0.12420
 44 Ru    0.00277   -0.07355   -1.17245
 45 O    -0.17728    0.26275    0.25760
 46 O     0.19661    0.19517    0.29407
 47 O    -0.00720    0.00824   -0.14925
 48 O     0.00007    0.02334    2.00066
 49 Ru   -0.00029   -0.00976   -2.40926
 50 Ru    0.00001    0.00720    1.49082
 51 O    -1.21486    0.00129   -0.59096
 52 O     1.21488    0.00129   -0.59088
 53 O     0.00010    0.01878   -0.20669
 54 O    -0.00009    0.00896    0.36658
 55 Ru    0.00048   -0.01445   -0.20314
 56 Ru   -0.00018    0.00514    0.30340
 57 O    -0.86374   -0.01328    0.02155
 58 O     0.86377   -0.01319    0.02097
 59 O    -0.00096    0.02323   -0.23890
 60 O    -0.00302   -0.03548   -0.03755
 61 Ru    0.00171    0.14043    0.01021
 62 Ru    0.00072    0.00737   -0.00405
 63 O     0.00208    0.00326    0.01258
 64 O     0.00134    0.00302    0.01263
 65 O    -0.00125    0.01152    0.05394
 66 O     0.00236   -0.02167   -0.00597
 67 Ru   -0.00041    0.00835    0.13752
 68 Ru    0.00803    0.09102    0.05303
 69 O    -0.17696   -0.23282    0.25018
 70 O     0.18669   -0.23422    0.24943
 71 O     0.00319    0.00919   -0.07110
 72 O    -0.03263    0.00032   -0.30287
 73 N    -0.23277   -0.66414    1.87050
 74 O    -0.34222    0.40052   -1.05921
 75 N     0.50816    0.41340   -0.72348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.241668    1.515326   22.859098    ( 0.0000,  0.0000,  0.0000)
  73 N      2.743805    3.484311   24.808138    ( 0.0000,  0.0000,  0.0000)
  74 O      2.917993    2.603224   26.995562    ( 0.0000,  0.0000,  0.0000)
  75 N      2.781679    3.052607   25.868425    ( 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  04:54:06  -3.14   +inf  -539.346736    3      1      
iter:   2  04:57:53  -2.67  -2.54  -546.131797    3      1      
iter:   3  05:01:40  -2.97  -1.66  -539.254113    4      1      
iter:   4  05:05:27  -3.59  -2.67  -539.198615    3      1      
iter:   5  05:09:12  -4.01  -3.08  -539.183345    3      1      
iter:   6  05:12:58  -3.94  -3.41  -539.175455    2      1      
iter:   7  05:16:44  -4.15  -3.23  -539.174255    2      1      
iter:   8  05:20:31  -4.43  -3.37  -539.183482    2      1      
iter:   9  05:24:17  -4.83  -3.31  -539.174559    3      1      
iter:  10  05:28:04  -5.17  -3.66  -539.175736    2      1      
iter:  11  05:31:50  -5.13  -3.53  -539.176594    3      1      
iter:  12  05:35:37  -5.00  -3.69  -539.174066    3      1      
iter:  13  05:39:23  -5.08  -4.00  -539.174305    2      1      
iter:  14  05:43:11  -5.43  -4.20  -539.175285    2      1      
iter:  15  05:46:57  -5.92  -4.12  -539.174105    2      1      
iter:  16  05:50:44  -6.06  -4.19  -539.175315    2      1      
iter:  17  05:54:30  -6.20  -4.18  -539.175574    2      1      
iter:  18  05:58:17  -6.28  -4.01  -539.175024    2      1      
iter:  19  06:02:05  -6.55  -4.44  -539.175039    2      1      
iter:  20  06:05:53  -6.93  -4.48  -539.174967    2      1      
iter:  21  06:09:40  -7.04  -4.60  -539.174217    2      1      
iter:  22  06:13:26  -7.22  -4.27  -539.174870    2      1      
iter:  23  06:17:14  -7.73  -4.90  -539.174823    2      1      

Converged after 23 iterations.

Dipole moment: (-54.581408, -38.021534, -0.118556) |e|*Ang

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

Kinetic:       +331.086713
Potential:     -500.468873
External:        +0.000000
XC:            -385.995771
Entropy (-ST):   -1.847993
Local:          +17.127104
--------------------------
Free energy:   -540.098820
Extrapolated:  -539.174823

Fermi level: -5.94316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.00687    0.14536
  0   346     -5.92589    0.10154
  0   347     -5.91211    0.09400
  0   348     -5.90165    0.08837

  1   345     -6.03397    0.31671
  1   346     -5.99949    0.28321
  1   347     -5.93937    0.21802
  1   348     -5.91420    0.19026



Forces in eV/Ang:
  0 O    -0.00049   -0.01145    2.01496
  1 Ru    0.00013   -0.01700   -2.38105
  2 Ru   -0.00002   -0.01130    1.47934
  3 O    -1.15795    0.00395   -0.56884
  4 O     1.15790    0.00387   -0.56874
  5 O    -0.00019   -0.02486   -0.18750
  6 O    -0.00001   -0.02154    0.37862
  7 Ru    0.00022   -0.02717   -0.16814
  8 Ru    0.00036    0.01941    0.21227
  9 O    -0.79576    0.00262    0.08289
 10 O     0.79580    0.00276    0.08279
 11 O    -0.00099   -0.00998   -0.23120
 12 O    -0.00061    0.05223   -0.02813
 13 Ru    0.01462   -0.00490   -0.00331
 14 Ru    0.00017   -0.00387   -0.00185
 15 O    -0.00595    0.00278    0.00806
 16 O     0.00685    0.00053    0.00487
 17 O    -0.01174    0.01922    0.02623
 18 O    -0.00029    0.03978   -0.00212
 19 Ru   -0.01917   -0.00788    0.06830
 20 Ru    0.02210   -0.08180    0.30277
 21 O     0.05606   -0.06127   -0.07592
 22 O    -0.03274    0.01521   -0.02332
 23 O     0.00697    0.00702   -0.04914
 24 O     0.00013   -0.00599    1.98641
 25 Ru    0.00045    0.02615   -2.41649
 26 Ru    0.00003    0.00370    1.51404
 27 O    -1.21534   -0.00486   -0.59555
 28 O     1.21517   -0.00475   -0.59541
 29 O    -0.00013    0.00796   -0.21317
 30 O    -0.00009    0.00633    0.35811
 31 Ru    0.00033    0.05318   -0.19188
 32 Ru    0.00007   -0.05892    0.31251
 33 O    -0.84360   -0.00187    0.01217
 34 O     0.84369   -0.00216    0.01221
 35 O    -0.00108   -0.04838   -0.26015
 36 O    -0.00214   -0.00452    0.01084
 37 Ru    0.01030   -0.12666    0.10391
 38 Ru    0.00027    0.00319   -0.01949
 39 O    -0.00667   -0.00109    0.01887
 40 O     0.00814    0.00085    0.01622
 41 O     0.00276   -0.00177    0.06932
 42 O     0.00251    0.00525   -0.00698
 43 Ru   -0.01324   -0.00564    0.12334
 44 Ru    0.00239   -0.07293   -1.17499
 45 O    -0.17692    0.26222    0.25857
 46 O     0.19554    0.19686    0.29343
 47 O    -0.00719    0.00851   -0.14867
 48 O     0.00007    0.02303    2.00314
 49 Ru   -0.00028   -0.00973   -2.40795
 50 Ru    0.00001    0.00683    1.49053
 51 O    -1.21456    0.00132   -0.59095
 52 O     1.21458    0.00132   -0.59087
 53 O     0.00009    0.01855   -0.20626
 54 O    -0.00009    0.00890    0.36720
 55 Ru    0.00049   -0.01442   -0.20218
 56 Ru   -0.00016    0.00501    0.30461
 57 O    -0.86377   -0.01326    0.02200
 58 O     0.86380   -0.01319    0.02143
 59 O    -0.00095    0.02319   -0.23860
 60 O    -0.00289   -0.03577   -0.03719
 61 Ru    0.00167    0.14028    0.01016
 62 Ru    0.00071    0.00724   -0.00387
 63 O     0.00181    0.00326    0.01250
 64 O     0.00156    0.00302    0.01255
 65 O    -0.00118    0.01171    0.05362
 66 O     0.00234   -0.02177   -0.00616
 67 Ru   -0.00035    0.00907    0.13910
 68 Ru    0.00770    0.09057    0.05234
 69 O    -0.17697   -0.23285    0.25170
 70 O     0.18644   -0.23429    0.25093
 71 O     0.00318    0.00866   -0.07249
 72 O    -0.02735   -0.00488   -0.30240
 73 N    -0.26094   -0.22515    0.75129
 74 O    -0.44154    0.63304   -1.64499
 75 N     0.67627   -0.28665    0.94344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.240442    1.516154   22.859085    ( 0.0000,  0.0000,  0.0000)
  73 N      2.741347    3.483599   24.814143    ( 0.0000,  0.0000,  0.0000)
  74 O      2.919223    2.602140   26.999715    ( 0.0000,  0.0000,  0.0000)
  75 N      2.779412    3.055356   25.864122    ( 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  07:13:29  -3.24   +inf  -539.215683    3      1      
iter:   2  07:17:16  -3.42  -2.79  -539.348711    4      1      
iter:   3  07:21:02  -3.62  -2.41  -539.440949    3      1      
iter:   4  07:24:48  -3.83  -2.39  -539.169409    3      1      
iter:   5  07:28:34  -3.80  -3.12  -539.158859    3      1      
iter:   6  07:32:22  -4.11  -3.14  -539.157547    3      1      
iter:   7  07:36:10  -4.43  -3.59  -539.156782    2      1      
iter:   8  07:39:57  -4.78  -3.44  -539.157909    3      1      
iter:   9  07:43:43  -4.86  -3.77  -539.157889    3      1      
iter:  10  07:47:30  -5.00  -4.05  -539.156820    3      1      
iter:  11  07:51:17  -5.16  -3.86  -539.158898    3      1      
iter:  12  07:55:03  -5.71  -3.87  -539.157956    2      1      
iter:  13  07:58:50  -5.59  -4.03  -539.155644    2      1      
iter:  14  08:02:35  -5.77  -3.49  -539.157065    2      1      
iter:  15  08:06:23  -6.07  -4.33  -539.157494    2      1      
iter:  16  08:10:09  -6.44  -4.42  -539.157159    2      1      
iter:  17  08:13:56  -6.83  -4.54  -539.157325    2      1      
iter:  18  08:17:41  -6.82  -4.56  -539.157786    2      1      
iter:  19  08:21:30  -7.08  -4.31  -539.157311    2      1      
iter:  20  08:25:16  -7.12  -4.70  -539.157353    2      1      
iter:  21  08:29:03  -7.32  -4.90  -539.157470    2      1      
iter:  22  08:32:49  -7.52  -4.89  -539.157361    2      1      

Converged after 22 iterations.

Dipole moment: (-54.582845, -38.012086, -0.145823) |e|*Ang

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

Kinetic:       +331.762557
Potential:     -501.015289
External:        +0.000000
XC:            -386.111072
Entropy (-ST):   -1.848080
Local:          +17.130483
--------------------------
Free energy:   -540.081401
Extrapolated:  -539.157361

Fermi level: -5.96747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.03116    0.14534
  0   346     -5.95021    0.10155
  0   347     -5.93645    0.09402
  0   348     -5.92602    0.08841

  1   345     -6.05830    0.31674
  1   346     -6.02383    0.28324
  1   347     -5.96365    0.21798
  1   348     -5.93851    0.19027



Forces in eV/Ang:
  0 O    -0.00048   -0.01155    2.01561
  1 Ru    0.00012   -0.01675   -2.38324
  2 Ru   -0.00002   -0.01142    1.47959
  3 O    -1.15853    0.00405   -0.56855
  4 O     1.15849    0.00398   -0.56845
  5 O    -0.00018   -0.02493   -0.18772
  6 O    -0.00001   -0.02155    0.37828
  7 Ru    0.00022   -0.02704   -0.16804
  8 Ru    0.00035    0.01929    0.21217
  9 O    -0.79560    0.00266    0.08287
 10 O     0.79564    0.00280    0.08277
 11 O    -0.00098   -0.01001   -0.23117
 12 O    -0.00057    0.05237   -0.02823
 13 Ru    0.01414   -0.00517   -0.00378
 14 Ru    0.00017   -0.00401   -0.00185
 15 O    -0.00603    0.00277    0.00810
 16 O     0.00697    0.00059    0.00501
 17 O    -0.01124    0.02022    0.02627
 18 O    -0.00034    0.03938   -0.00216
 19 Ru   -0.01846   -0.00803    0.07015
 20 Ru    0.02109   -0.08314    0.29877
 21 O     0.05394   -0.05902   -0.07399
 22 O    -0.03151    0.01473   -0.02330
 23 O     0.00692    0.00705   -0.04709
 24 O     0.00012   -0.00619    1.98717
 25 Ru    0.00044    0.02582   -2.41854
 26 Ru    0.00003    0.00348    1.51415
 27 O    -1.21593   -0.00501   -0.59526
 28 O     1.21576   -0.00491   -0.59512
 29 O    -0.00013    0.00780   -0.21338
 30 O    -0.00009    0.00629    0.35793
 31 Ru    0.00033    0.05294   -0.19176
 32 Ru    0.00008   -0.05897    0.31245
 33 O    -0.84346   -0.00195    0.01217
 34 O     0.84354   -0.00223    0.01219
 35 O    -0.00108   -0.04843   -0.26011
 36 O    -0.00205   -0.00460    0.01106
 37 Ru    0.00995   -0.12739    0.10381
 38 Ru    0.00027    0.00306   -0.01965
 39 O    -0.00686   -0.00113    0.01885
 40 O     0.00834    0.00074    0.01629
 41 O     0.00275   -0.00165    0.06871
 42 O     0.00248    0.00520   -0.00696
 43 Ru   -0.01254   -0.00627    0.12333
 44 Ru    0.00208   -0.07264   -1.17467
 45 O    -0.17718    0.26146    0.25936
 46 O     0.19508    0.19836    0.29275
 47 O    -0.00712    0.00814   -0.14553
 48 O     0.00007    0.02332    2.00386
 49 Ru   -0.00026   -0.00963   -2.40969
 50 Ru    0.00001    0.00717    1.49068
 51 O    -1.21519    0.00137   -0.59066
 52 O     1.21521    0.00137   -0.59059
 53 O     0.00009    0.01877   -0.20650
 54 O    -0.00008    0.00897    0.36698
 55 Ru    0.00049   -0.01432   -0.20203
 56 Ru   -0.00015    0.00524    0.30456
 57 O    -0.86368   -0.01324    0.02203
 58 O     0.86369   -0.01317    0.02148
 59 O    -0.00094    0.02327   -0.23855
 60 O    -0.00279   -0.03584   -0.03712
 61 Ru    0.00163    0.14092    0.01025
 62 Ru    0.00071    0.00749   -0.00388
 63 O     0.00175    0.00328    0.01251
 64 O     0.00157    0.00304    0.01255
 65 O    -0.00112    0.01149    0.05389
 66 O     0.00230   -0.02125   -0.00608
 67 Ru   -0.00025    0.01023    0.13963
 68 Ru    0.00737    0.09055    0.05318
 69 O    -0.17766   -0.23288    0.25125
 70 O     0.18689   -0.23440    0.25048
 71 O     0.00317    0.00885   -0.07210
 72 O    -0.02112   -0.00899   -0.29348
 73 N    -0.31824    0.21489   -0.27800
 74 O    -0.51444    0.81039   -2.10775
 75 N     0.79547   -0.89858    2.46270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.239249    1.516979   22.858981    ( 0.0000,  0.0000,  0.0000)
  73 N      2.738431    3.482736   24.822054    ( 0.0000,  0.0000,  0.0000)
  74 O      2.920854    2.600788   27.003757    ( 0.0000,  0.0000,  0.0000)
  75 N      2.778071    3.058480   25.859940    ( 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  09:28:18  -3.13   +inf  -539.237538    4      1      
iter:   2  09:32:05  -2.97  -2.64  -541.523300    4      1      
iter:   3  09:35:53  -3.19  -1.89  -539.402885    3      1      
iter:   4  09:39:41  -3.62  -2.40  -539.143579    3      1      
iter:   5  09:43:27  -3.79  -3.23  -539.125730    2      1      
iter:   6  09:47:16  -3.90  -3.16  -539.123441    3      1      
iter:   7  09:51:03  -4.11  -3.05  -539.120329    2      1      
iter:   8  09:54:50  -4.40  -3.26  -539.121224    3      1      
iter:   9  09:58:37  -4.80  -3.74  -539.120751    3      1      
iter:  10  10:02:24  -5.14  -3.70  -539.121336    3      1      
iter:  11  10:06:10  -4.87  -3.74  -539.119258    3      1      
iter:  12  10:09:58  -4.85  -3.51  -539.122035    3      1      
iter:  13  10:13:44  -5.65  -3.84  -539.120446    2      1      
iter:  14  10:17:31  -5.89  -4.15  -539.120835    2      1      
iter:  15  10:21:18  -6.05  -4.17  -539.121164    2      1      
iter:  16  10:25:05  -5.89  -4.22  -539.120974    2      1      
iter:  17  10:28:51  -6.16  -4.37  -539.120680    2      1      
iter:  18  10:32:38  -6.69  -4.58  -539.120990    2      1      
iter:  19  10:36:24  -7.06  -4.46  -539.120498    2      1      
iter:  20  10:40:11  -7.45  -4.72  -539.120710    2      1      

Converged after 20 iterations.

Dipole moment: (-54.584012, -38.002038, -0.175541) |e|*Ang

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

Kinetic:       +332.868826
Potential:     -501.895485
External:        +0.000000
XC:            -386.302171
Entropy (-ST):   -1.848024
Local:          +17.132131
--------------------------
Free energy:   -540.044722
Extrapolated:  -539.120710

Fermi level: -5.99420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.05769    0.14525
  0   346     -5.97712    0.10165
  0   347     -5.96327    0.09407
  0   348     -5.95286    0.08847

  1   345     -6.08493    0.31664
  1   346     -6.05063    0.28332
  1   347     -5.99026    0.21785
  1   348     -5.96531    0.19035



Forces in eV/Ang:
  0 O    -0.00046   -0.01169    2.01548
  1 Ru    0.00012   -0.01667   -2.38779
  2 Ru   -0.00002   -0.01153    1.47829
  3 O    -1.15868    0.00406   -0.56929
  4 O     1.15864    0.00399   -0.56919
  5 O    -0.00018   -0.02498   -0.18793
  6 O    -0.00001   -0.02157    0.37699
  7 Ru    0.00023   -0.02698   -0.16987
  8 Ru    0.00034    0.01922    0.21012
  9 O    -0.79548    0.00265    0.08192
 10 O     0.79551    0.00278    0.08181
 11 O    -0.00096   -0.00996   -0.23175
 12 O    -0.00055    0.05252   -0.02780
 13 Ru    0.01363   -0.00642   -0.00288
 14 Ru    0.00020   -0.00409   -0.00059
 15 O    -0.00591    0.00285    0.00850
 16 O     0.00688    0.00074    0.00551
 17 O    -0.01086    0.02160    0.02732
 18 O    -0.00038    0.03937   -0.00130
 19 Ru   -0.01784   -0.00814    0.07276
 20 Ru    0.02064   -0.08452    0.29419
 21 O     0.05268   -0.05667   -0.07140
 22 O    -0.03114    0.01440   -0.02281
 23 O     0.00656    0.00725   -0.04830
 24 O     0.00011   -0.00625    1.98706
 25 Ru    0.00042    0.02564   -2.42287
 26 Ru    0.00002    0.00339    1.51287
 27 O    -1.21609   -0.00509   -0.59600
 28 O     1.21593   -0.00499   -0.59587
 29 O    -0.00013    0.00777   -0.21352
 30 O    -0.00009    0.00629    0.35674
 31 Ru    0.00033    0.05287   -0.19354
 32 Ru    0.00008   -0.05888    0.31038
 33 O    -0.84334   -0.00195    0.01127
 34 O     0.84341   -0.00222    0.01129
 35 O    -0.00107   -0.04838   -0.26063
 36 O    -0.00197   -0.00433    0.01136
 37 Ru    0.00959   -0.12722    0.10536
 38 Ru    0.00029    0.00360   -0.01840
 39 O    -0.00688   -0.00116    0.01930
 40 O     0.00838    0.00066    0.01684
 41 O     0.00275   -0.00215    0.06929
 42 O     0.00246    0.00533   -0.00620
 43 Ru   -0.01195   -0.00626    0.12442
 44 Ru    0.00168   -0.07259   -1.17561
 45 O    -0.17669    0.26078    0.26023
 46 O     0.19386    0.19994    0.29200
 47 O    -0.00715    0.00829   -0.14577
 48 O     0.00006    0.02352    2.00376
 49 Ru   -0.00025   -0.00953   -2.41390
 50 Ru    0.00001    0.00737    1.48939
 51 O    -1.21535    0.00143   -0.59142
 52 O     1.21537    0.00143   -0.59135
 53 O     0.00008    0.01889   -0.20671
 54 O    -0.00008    0.00900    0.36571
 55 Ru    0.00049   -0.01431   -0.20374
 56 Ru   -0.00015    0.00519    0.30237
 57 O    -0.86354   -0.01324    0.02118
 58 O     0.86355   -0.01317    0.02064
 59 O    -0.00094    0.02318   -0.23907
 60 O    -0.00268   -0.03617   -0.03719
 61 Ru    0.00158    0.14157    0.01137
 62 Ru    0.00073    0.00704   -0.00272
 63 O     0.00188    0.00319    0.01286
 64 O     0.00140    0.00295    0.01290
 65 O    -0.00107    0.01158    0.05514
 66 O     0.00228   -0.02133   -0.00533
 67 Ru   -0.00014    0.01053    0.14244
 68 Ru    0.00702    0.09041    0.05445
 69 O    -0.17692   -0.23299    0.25276
 70 O     0.18591   -0.23461    0.25193
 71 O     0.00313    0.00843   -0.07396
 72 O    -0.01423   -0.01471   -0.28820
 73 N    -0.39805    0.78837   -1.58630
 74 O    -0.57686    0.96529   -2.51745
 75 N     0.92061   -1.60759    4.18895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.238218    1.517490   22.858054    ( 0.0000,  0.0000,  0.0000)
  73 N      2.731147    3.479871   24.841009    ( 0.0000,  0.0000,  0.0000)
  74 O      2.920444    2.600124   27.006189    ( 0.0000,  0.0000,  0.0000)
  75 N      2.786630    3.062326   25.858765    ( 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  12:41:42  -2.58   +inf  -539.872148    37     1      
iter:   2  12:44:39  -1.95  -2.18  -570.395829    37     1      
iter:   3  12:47:37  -2.26  -1.40  -539.658921    4      1      
iter:   4  12:50:35  -2.85  -2.19  -539.130939    4      1      
iter:   5  12:53:32  -3.57  -2.77  -539.089313    3      1      
iter:   6  12:56:30  -3.81  -3.19  -539.076569    3      1      
iter:   7  12:59:27  -3.77  -3.25  -539.070391    3      1      
iter:   8  13:02:25  -4.10  -2.98  -539.165191    3      1      
iter:   9  13:05:23  -3.77  -2.64  -539.059502    3      1      
iter:  10  13:08:20  -4.11  -3.31  -539.058443    3      1      
iter:  11  13:11:18  -4.27  -3.39  -539.056004    3      1      
iter:  12  13:14:16  -4.61  -3.24  -539.054747    3      1      
iter:  13  13:17:14  -4.53  -3.62  -539.053498    3      1      
iter:  14  13:20:29  -4.95  -3.49  -539.055998    3      1      
iter:  15  13:23:47  -5.68  -3.77  -539.053566    2      1      
