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

User:   hao@node493.cluster
Date:   Thu Feb 10 11:26:35 2022
Arch:   x86_64
Pid:    43113
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: 106.74 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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.444671    1.398244   24.037225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.299212    1.523813   22.886562    ( 0.0000,  0.0000,  0.0000)
  74 O      2.734314    2.703126   26.811652    ( 0.0000,  0.0000,  0.0000)
  75 N      2.553365    1.592534   27.018832    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:32:13  +0.81   +inf  -656.282833    4      1      
iter:   2  11:36:33  -0.06  -1.02  -652.315401    37     1      
iter:   3  11:40:52  -0.26  -1.00  -778.999971    35     1      
iter:   4  11:45:11  -0.28  -0.94  -595.575419    36     1      
iter:   5  11:49:30  -0.07  -1.17  -592.820890    38     1      
iter:   6  11:53:50  -0.68  -1.26  -549.866950    35     1      
iter:   7  11:58:09  -1.21  -1.44  -547.253833    3      1      
iter:   8  12:02:28  -1.48  -1.45  -550.285919    31     1      
iter:   9  12:06:47  -1.98  -1.40  -544.837706    4      1      
iter:  10  12:11:05  -2.09  -1.46  -541.561597    36     1      
iter:  11  12:15:24  -1.73  -1.50  -545.057497    37     1      
iter:  12  12:19:42  -2.24  -1.49  -539.949109    36     1      
iter:  13  12:24:01  -2.47  -1.54  -540.707341    4      1      
iter:  14  12:28:19  -2.09  -1.54  -547.560128    37     1      
iter:  15  12:32:39  -1.86  -1.46  -541.407383    3      1      
iter:  16  12:37:00  -1.97  -1.66  -542.015644    36     1      
iter:  17  12:41:20  -1.90  -1.65  -543.289280    4      1      
iter:  18  12:45:40  -2.05  -1.54  -539.647879    4      1      
iter:  19  12:49:58  -2.00  -1.84  -541.107131    3      1      
iter:  20  12:54:18  -2.32  -1.70  -538.952338    3      1      
iter:  21  12:58:37  -2.38  -2.09  -540.595074    3      1      
iter:  22  13:02:57  -2.77  -1.90  -538.638970    3      1      
iter:  23  13:07:18  -2.70  -2.12  -538.702746    2      1      
iter:  24  13:11:39  -2.95  -2.33  -538.588730    3      1      
iter:  25  13:15:59  -2.98  -2.38  -538.648086    3      1      
iter:  26  13:20:18  -3.22  -2.43  -538.545509    3      1      
iter:  27  13:24:38  -3.14  -2.52  -538.904803    3      1      
iter:  28  13:28:57  -3.50  -2.12  -538.484055    2      1      
iter:  29  13:33:16  -3.70  -2.71  -538.532642    3      1      
iter:  30  13:37:36  -4.37  -2.59  -538.506455    3      1      
iter:  31  13:41:56  -4.67  -2.64  -538.524966    3      1      
iter:  32  13:46:17  -5.18  -2.60  -538.522537    3      1      
iter:  33  13:50:36  -4.10  -2.60  -538.457526    3      1      
iter:  34  13:54:55  -4.54  -2.81  -538.458562    2      1      
iter:  35  13:59:14  -4.40  -2.82  -538.518099    3      1      
iter:  36  14:03:33  -4.42  -2.67  -538.480012    3      1      
iter:  37  14:07:52  -4.28  -2.84  -538.459268    3      1      
iter:  38  14:12:10  -4.32  -2.97  -538.456782    2      1      
iter:  39  14:16:29  -4.43  -3.32  -538.458390    2      1      
iter:  40  14:20:48  -4.74  -3.40  -538.458880    2      1      
iter:  41  14:25:09  -5.12  -3.44  -538.458166    2      1      
iter:  42  14:29:29  -5.35  -3.46  -538.472862    2      1      
iter:  43  14:33:49  -5.57  -3.22  -538.460692    2      1      
iter:  44  14:38:08  -5.85  -3.47  -538.464863    2      1      
iter:  45  14:42:25  -5.72  -3.40  -538.459568    2      1      
iter:  46  14:46:43  -5.56  -3.57  -538.463636    2      1      
iter:  47  14:51:00  -5.90  -3.63  -538.463145    2      1      
iter:  48  14:55:17  -6.32  -3.69  -538.464283    2      1      
iter:  49  14:59:35  -6.39  -3.59  -538.462843    2      1      
iter:  50  15:03:53  -6.35  -3.73  -538.462589    2      1      
iter:  51  15:08:11  -6.21  -3.74  -538.459369    2      1      
iter:  52  15:12:30  -6.39  -3.65  -538.462876    2      1      
iter:  53  15:16:47  -5.83  -3.76  -538.461119    2      1      
iter:  54  15:21:04  -6.19  -3.94  -538.465329    2      1      
iter:  55  15:25:22  -6.32  -3.67  -538.461824    2      1      
iter:  56  15:29:40  -7.00  -4.08  -538.462161    2      1      
iter:  57  15:33:58  -6.77  -4.14  -538.462389    2      1      
iter:  58  15:38:16  -6.63  -4.17  -538.460861    2      1      
iter:  59  15:42:34  -6.86  -4.18  -538.461886    2      1      
iter:  60  15:46:52  -7.40  -4.64  -538.461692    2      1      
iter:  61  15:51:09  -7.48  -4.47  -538.461925    2      1      

Converged after 61 iterations.

Dipole moment: (-54.592324, -38.928314, 1.036013) |e|*Ang

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

Kinetic:       +342.857484
Potential:     -510.401153
External:        +0.000000
XC:            -387.011097
Entropy (-ST):   -2.027190
Local:          +17.106435
--------------------------
Free energy:   -539.475520
Extrapolated:  -538.461925

Fermi level: -4.91545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.94403    0.12688
  0   346     -4.89835    0.10163
  0   347     -4.88877    0.09637
  0   348     -4.88010    0.09168

  1   345     -4.97308    0.28453
  1   346     -4.95637    0.26706
  1   347     -4.89024    0.19435
  1   348     -4.85380    0.15581



Forces in eV/Ang:
  0 O    -0.00047   -0.01247    1.97897
  1 Ru    0.00047   -0.01563   -2.34729
  2 Ru   -0.00004   -0.01106    1.48935
  3 O    -1.15377    0.00544   -0.57197
  4 O     1.15356    0.00539   -0.57188
  5 O    -0.00026   -0.02522   -0.18935
  6 O     0.00011   -0.02118    0.37441
  7 Ru    0.00052   -0.02102   -0.17822
  8 Ru    0.00053    0.01647    0.21986
  9 O    -0.79578   -0.00283    0.08318
 10 O     0.79559   -0.00255    0.08325
 11 O    -0.00085   -0.00946   -0.22091
 12 O    -0.00065    0.06894    0.02876
 13 Ru    0.01298   -0.31713    0.06176
 14 Ru    0.00084   -0.00184   -0.01236
 15 O     0.01182    0.01072    0.00135
 16 O    -0.01120    0.01010   -0.00039
 17 O    -0.01735    0.11551    0.16108
 18 O    -0.00060    0.03430    0.03130
 19 Ru    0.01163   -0.27353   -0.13656
 20 Ru    0.08108   -0.27750   -0.84996
 21 O     0.37557   -0.40896    0.07278
 22 O    -0.38629   -0.33054    0.14384
 23 O     0.00571    0.01112    0.36043
 24 O     0.00005   -0.00533    1.95347
 25 Ru    0.00052    0.02652   -2.37987
 26 Ru   -0.00002    0.00279    1.52384
 27 O    -1.21071   -0.00652   -0.59861
 28 O     1.21048   -0.00650   -0.59852
 29 O    -0.00007    0.00513   -0.23824
 30 O    -0.00010    0.00529    0.36250
 31 Ru    0.00050    0.04595   -0.20124
 32 Ru    0.00020   -0.05108    0.31354
 33 O    -0.84482    0.00204    0.01253
 34 O     0.84465    0.00183    0.01256
 35 O    -0.00078   -0.03988   -0.24307
 36 O    -0.00238   -0.12061   -0.00606
 37 Ru    0.01148    0.11816    0.19752
 38 Ru   -0.00073    0.01764    0.01180
 39 O     0.00218   -0.00523    0.01024
 40 O    -0.00145   -0.00476    0.00903
 41 O    -0.00258   -0.01399    0.00700
 42 O     0.00045    0.06417    0.00468
 43 Ru    0.00057    0.27204   -0.10623
 44 Ru    0.01645   -0.11439   -1.37949
 45 O     0.30952    0.75358    0.30522
 46 O    -0.30657    0.66694    0.37779
 47 O     0.00157   -0.06939    0.05396
 48 O     0.00006    0.02336    1.97340
 49 Ru   -0.00040   -0.01165   -2.37315
 50 Ru   -0.00002    0.00771    1.50051
 51 O    -1.21065    0.00134   -0.59307
 52 O     1.21075    0.00134   -0.59300
 53 O    -0.00007    0.02182   -0.23515
 54 O    -0.00011    0.00999    0.37131
 55 Ru    0.00057   -0.01459   -0.20916
 56 Ru    0.00021   -0.00029    0.30976
 57 O    -0.86035   -0.01319    0.02068
 58 O     0.86018   -0.01320    0.02014
 59 O    -0.00083    0.01658   -0.21911
 60 O    -0.00311    0.07382   -0.07251
 61 Ru    0.00248    0.15345    0.05921
 62 Ru    0.00011   -0.01393    0.03672
 63 O     0.01659    0.00215    0.00997
 64 O    -0.01409    0.00166    0.00966
 65 O    -0.00159    0.02308    0.02869
 66 O     0.00002   -0.07030    0.00044
 67 Ru   -0.00157    0.04327   -0.08608
 68 Ru    0.00779    0.14350   -0.13173
 69 O    -0.20951   -0.25410    0.28305
 70 O     0.21818   -0.25681    0.28916
 71 O     0.00217    0.06808    0.08416
 72 O     0.00891   -0.01649    0.34436
 73 N    -0.10345   -0.05170   -0.12152
 74 O     0.07681    0.39794   -0.03378
 75 N    -0.10534   -0.36952    0.07854

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.445253    1.398483   24.040436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296995    1.522992   22.887455    ( 0.0000,  0.0000,  0.0000)
  74 O      2.735028    2.707124   26.811021    ( 0.0000,  0.0000,  0.0000)
  75 N      2.551852    1.584935   27.019902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:01:19  -2.97   +inf  -540.282004    4      1      
iter:   2  16:05:39  -1.96  -2.04  -566.615328    37     1      
iter:   3  16:09:59  -1.32  -1.45  -602.233725    36     1      
iter:   4  16:14:18  -1.83  -1.24  -541.479662    4      1      
iter:   5  16:18:38  -2.20  -1.95  -540.315633    3      1      
iter:   6  16:22:56  -2.82  -2.17  -539.693802    4      1      
iter:   7  16:27:15  -2.73  -2.44  -538.648470    37     1      
iter:   8  16:31:34  -3.26  -2.40  -538.534497    3      1      
iter:   9  16:35:53  -3.38  -2.80  -538.549546    3      1      
iter:  10  16:40:12  -3.87  -2.57  -538.559800    3      1      
iter:  11  16:44:31  -4.16  -2.79  -538.463231    3      1      
iter:  12  16:48:50  -4.61  -2.80  -538.477868    3      1      
iter:  13  16:53:09  -4.80  -3.28  -538.462849    2      1      
iter:  14  16:57:27  -5.24  -3.44  -538.460948    2      1      
iter:  15  17:01:47  -5.03  -3.52  -538.468640    2      1      
iter:  16  17:06:06  -5.08  -3.60  -538.463407    2      1      
iter:  17  17:10:25  -5.58  -3.71  -538.455045    2      1      
iter:  18  17:14:45  -5.33  -3.31  -538.461567    2      1      
iter:  19  17:19:05  -5.60  -3.88  -538.460820    2      1      
iter:  20  17:23:24  -5.75  -4.01  -538.460105    2      1      
iter:  21  17:27:43  -5.83  -4.03  -538.458905    2      1      
iter:  22  17:32:03  -6.28  -4.06  -538.460149    2      1      
iter:  23  17:36:21  -6.60  -4.34  -538.459037    2      1      
iter:  24  17:40:41  -6.84  -4.22  -538.459191    2      1      
iter:  25  17:44:58  -6.80  -4.19  -538.459158    2      1      
iter:  26  17:49:16  -7.12  -4.13  -538.459513    2      1      
iter:  27  17:53:34  -7.39  -4.39  -538.459274    2      1      
iter:  28  17:57:52  -7.18  -4.28  -538.459996    2      1      
iter:  29  18:02:10  -7.58  -4.41  -538.459821    2      1      

Converged after 29 iterations.

Dipole moment: (-54.589549, -38.917562, 0.979987) |e|*Ang

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

Kinetic:       +340.800517
Potential:     -508.738092
External:        +0.000000
XC:            -386.598505
Entropy (-ST):   -2.029259
Local:          +17.090889
--------------------------
Free energy:   -539.474451
Extrapolated:  -538.459821

Fermi level: -4.96556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.99421    0.12692
  0   346     -4.94842    0.10161
  0   347     -4.93906    0.09648
  0   348     -4.93023    0.09169

  1   345     -5.02261    0.28395
  1   346     -5.00649    0.26708
  1   347     -4.94013    0.19412
  1   348     -4.90396    0.15587



Forces in eV/Ang:
  0 O    -0.00051   -0.01249    1.97662
  1 Ru    0.00054   -0.01569   -2.35747
  2 Ru   -0.00004   -0.01106    1.49411
  3 O    -1.15488    0.00543   -0.57469
  4 O     1.15464    0.00538   -0.57459
  5 O    -0.00031   -0.02527   -0.19106
  6 O     0.00011   -0.02122    0.37867
  7 Ru    0.00052   -0.02106   -0.17794
  8 Ru    0.00066    0.01641    0.21910
  9 O    -0.79696   -0.00285    0.08339
 10 O     0.79678   -0.00258    0.08349
 11 O    -0.00087   -0.00949   -0.22229
 12 O    -0.00067    0.06909    0.02939
 13 Ru    0.01378   -0.31759    0.06171
 14 Ru    0.00081   -0.00192   -0.01400
 15 O     0.01082    0.01081    0.00079
 16 O    -0.01031    0.00999   -0.00105
 17 O    -0.01648    0.11779    0.15711
 18 O    -0.00058    0.03430    0.03237
 19 Ru    0.01220   -0.27191   -0.12512
 20 Ru    0.06575   -0.28584   -0.80596
 21 O     0.37380   -0.40902    0.07594
 22 O    -0.38484   -0.33428    0.14319
 23 O     0.00638    0.01070    0.35165
 24 O     0.00005   -0.00524    1.95105
 25 Ru    0.00060    0.02657   -2.39008
 26 Ru   -0.00002    0.00288    1.52867
 27 O    -1.21179   -0.00656   -0.60134
 28 O     1.21154   -0.00653   -0.60123
 29 O    -0.00008    0.00522   -0.23987
 30 O    -0.00009    0.00534    0.36662
 31 Ru    0.00049    0.04594   -0.20092
 32 Ru    0.00020   -0.05105    0.31285
 33 O    -0.84598    0.00202    0.01272
 34 O     0.84581    0.00181    0.01278
 35 O    -0.00077   -0.03998   -0.24445
 36 O    -0.00250   -0.12124   -0.00472
 37 Ru    0.01213    0.11714    0.19744
 38 Ru   -0.00076    0.01748    0.01021
 39 O     0.00101   -0.00537    0.00956
 40 O    -0.00039   -0.00472    0.00827
 41 O    -0.00243   -0.01443   -0.00113
 42 O     0.00038    0.06349    0.00574
 43 Ru    0.00148    0.27107   -0.09369
 44 Ru    0.01584   -0.11598   -1.38232
 45 O     0.30663    0.75128    0.31135
 46 O    -0.30439    0.66828    0.38028
 47 O     0.00171   -0.06873    0.04755
 48 O     0.00005    0.02329    1.97105
 49 Ru   -0.00045   -0.01163   -2.38342
 50 Ru   -0.00002    0.00762    1.50533
 51 O    -1.21176    0.00139   -0.59571
 52 O     1.21188    0.00139   -0.59564
 53 O    -0.00006    0.02178   -0.23676
 54 O    -0.00011    0.01000    0.37548
 55 Ru    0.00059   -0.01455   -0.20897
 56 Ru    0.00019   -0.00030    0.30917
 57 O    -0.86157   -0.01317    0.02094
 58 O     0.86138   -0.01318    0.02034
 59 O    -0.00082    0.01670   -0.22054
 60 O    -0.00327    0.07480   -0.07133
 61 Ru    0.00276    0.15382    0.05822
 62 Ru    0.00008   -0.01360    0.03512
 63 O     0.01571    0.00210    0.00871
 64 O    -0.01341    0.00160    0.00839
 65 O    -0.00152    0.02372    0.02093
 66 O    -0.00002   -0.06976    0.00130
 67 Ru   -0.00167    0.04296   -0.07568
 68 Ru    0.00711    0.14575   -0.13270
 69 O    -0.21286   -0.25401    0.28494
 70 O     0.22150   -0.25673    0.29092
 71 O     0.00239    0.06781    0.07892
 72 O    -0.03373    0.00662    0.09287
 73 N    -0.03973   -0.06357    0.09316
 74 O    -0.11375   -0.76359    0.18620
 75 N     0.07135    0.82673   -0.12999

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.445179    1.398603   24.041232    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296596    1.522598   22.888029    ( 0.0000,  0.0000,  0.0000)
  74 O      2.734389    2.703169   26.811888    ( 0.0000,  0.0000,  0.0000)
  75 N      2.552032    1.588014   27.019662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:11  -3.67   +inf  -539.240588    4      1      
iter:   2  18:19:29  -2.17  -2.26  -561.733897    37     1      
iter:   3  18:23:48  -2.24  -1.44  -540.391940    37     1      
iter:   4  18:28:07  -3.31  -1.97  -538.623399    3      1      
iter:   5  18:32:24  -3.40  -2.62  -538.595859    2      1      
iter:   6  18:36:43  -3.79  -2.61  -538.470084    3      1      
iter:   7  18:41:03  -4.48  -2.69  -538.468852    3      1      
iter:   8  18:45:22  -4.62  -2.87  -538.470695    2      1      
iter:   9  18:49:42  -4.70  -2.81  -538.464097    2      1      
iter:  10  18:54:01  -4.99  -3.44  -538.462670    2      1      
iter:  11  18:58:20  -5.13  -3.56  -538.463596    2      1      
iter:  12  19:02:40  -5.18  -3.64  -538.462643    2      1      
iter:  13  19:06:59  -5.56  -3.58  -538.467685    2      1      
iter:  14  19:11:17  -6.14  -3.71  -538.464317    1      1      
iter:  15  19:15:36  -5.92  -3.95  -538.465217    2      1      
iter:  16  19:19:54  -5.73  -3.99  -538.465858    2      1      
iter:  17  19:24:12  -5.80  -3.86  -538.463218    2      1      
iter:  18  19:28:31  -6.32  -4.24  -538.463998    2      1      
iter:  19  19:32:49  -6.66  -4.48  -538.463500    2      1      
iter:  20  19:37:08  -6.84  -4.34  -538.463796    2      1      
iter:  21  19:41:27  -6.87  -4.61  -538.463681    2      1      
iter:  22  19:45:45  -7.44  -4.63  -538.463719    2      1      

Converged after 22 iterations.

Dipole moment: (-54.592078, -38.922832, 1.012845) |e|*Ang

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

Kinetic:       +341.873610
Potential:     -509.627393
External:        +0.000000
XC:            -386.802504
Entropy (-ST):   -2.027512
Local:          +17.106324
--------------------------
Free energy:   -539.477475
Extrapolated:  -538.463719

Fermi level: -4.93541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.96399    0.12688
  0   346     -4.91823    0.10159
  0   347     -4.90875    0.09638
  0   348     -4.90006    0.09167

  1   345     -4.99300    0.28450
  1   346     -4.97634    0.26707
  1   347     -4.91007    0.19421
  1   348     -4.87386    0.15591



Forces in eV/Ang:
  0 O    -0.00052   -0.01241    1.98165
  1 Ru    0.00056   -0.01567   -2.34989
  2 Ru   -0.00004   -0.01097    1.49633
  3 O    -1.15676    0.00542   -0.57307
  4 O     1.15651    0.00536   -0.57297
  5 O    -0.00032   -0.02523   -0.19063
  6 O     0.00012   -0.02122    0.37809
  7 Ru    0.00051   -0.02104   -0.17698
  8 Ru    0.00068    0.01646    0.22066
  9 O    -0.79678   -0.00281    0.08383
 10 O     0.79660   -0.00254    0.08393
 11 O    -0.00087   -0.00947   -0.22146
 12 O    -0.00067    0.06902    0.03072
 13 Ru    0.01386   -0.31773    0.06118
 14 Ru    0.00085   -0.00173   -0.01309
 15 O     0.01023    0.01085    0.00108
 16 O    -0.00973    0.00996   -0.00083
 17 O    -0.01563    0.11882    0.16135
 18 O    -0.00053    0.03442    0.03233
 19 Ru    0.01197   -0.27234   -0.13094
 20 Ru    0.06396   -0.29030   -0.78881
 21 O     0.37408   -0.40858    0.07477
 22 O    -0.38476   -0.33420    0.14076
 23 O     0.00610    0.01092    0.35816
 24 O     0.00004   -0.00530    1.95605
 25 Ru    0.00061    0.02666   -2.38256
 26 Ru   -0.00002    0.00286    1.53084
 27 O    -1.21366   -0.00652   -0.59972
 28 O     1.21340   -0.00650   -0.59961
 29 O    -0.00008    0.00519   -0.23938
 30 O    -0.00009    0.00535    0.36609
 31 Ru    0.00049    0.04598   -0.19997
 32 Ru    0.00020   -0.05112    0.31448
 33 O    -0.84580    0.00204    0.01320
 34 O     0.84564    0.00183    0.01326
 35 O    -0.00076   -0.04003   -0.24361
 36 O    -0.00252   -0.12087   -0.00370
 37 Ru    0.01218    0.11738    0.19719
 38 Ru   -0.00076    0.01722    0.01146
 39 O     0.00051   -0.00537    0.00987
 40 O     0.00011   -0.00465    0.00851
 41 O    -0.00244   -0.01306    0.00108
 42 O     0.00041    0.06350    0.00588
 43 Ru    0.00124    0.27153   -0.10020
 44 Ru    0.01581   -0.11560   -1.38254
 45 O     0.30572    0.75014    0.31097
 46 O    -0.30318    0.66761    0.37861
 47 O     0.00171   -0.06906    0.05322
 48 O     0.00005    0.02327    1.97607
 49 Ru   -0.00046   -0.01175   -2.37587
 50 Ru   -0.00001    0.00756    1.50748
 51 O    -1.21362    0.00137   -0.59413
 52 O     1.21374    0.00137   -0.59407
 53 O    -0.00007    0.02176   -0.23630
 54 O    -0.00011    0.00998    0.37497
 55 Ru    0.00059   -0.01460   -0.20807
 56 Ru    0.00019   -0.00023    0.31081
 57 O    -0.86137   -0.01321    0.02139
 58 O     0.86118   -0.01322    0.02077
 59 O    -0.00081    0.01674   -0.21964
 60 O    -0.00330    0.07467   -0.07046
 61 Ru    0.00280    0.15335    0.05887
 62 Ru    0.00007   -0.01349    0.03625
 63 O     0.01510    0.00209    0.00946
 64 O    -0.01284    0.00159    0.00913
 65 O    -0.00151    0.02250    0.02369
 66 O     0.00001   -0.06977    0.00163
 67 Ru   -0.00175    0.04314   -0.08192
 68 Ru    0.00701    0.14568   -0.13393
 69 O    -0.21230   -0.25418    0.28354
 70 O     0.22096   -0.25691    0.28941
 71 O     0.00237    0.06776    0.08454
 72 O    -0.03447    0.00103    0.11276
 73 N    -0.04590   -0.05111    0.05425
 74 O     0.00154   -0.06858    0.05335
 75 N    -0.04428    0.07564   -0.00197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.444721    1.398682   24.042397    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295995    1.521902   22.889123    ( 0.0000,  0.0000,  0.0000)
  74 O      2.734182    2.700980   26.812791    ( 0.0000,  0.0000,  0.0000)
  75 N      2.551599    1.589898   27.019496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:36:49  -4.16   +inf  -538.705309    3      1      
iter:   2  20:41:08  -2.88  -2.60  -543.169746    36     1      
iter:   3  20:45:27  -2.78  -1.75  -540.116845    4      1      
iter:   4  20:49:46  -3.32  -2.00  -538.519184    3      1      
iter:   5  20:54:05  -3.82  -2.86  -538.489344    3      1      
iter:   6  20:58:26  -4.46  -3.11  -538.461034    3      1      
iter:   7  21:02:45  -4.77  -3.63  -538.459009    2      1      
iter:   8  21:07:03  -5.56  -3.42  -538.463391    2      1      
iter:   9  21:11:22  -5.92  -3.76  -538.465214    2      1      
iter:  10  21:15:40  -6.05  -3.96  -538.463969    2      1      
iter:  11  21:19:59  -5.99  -4.17  -538.462083    2      1      
iter:  12  21:24:17  -6.21  -3.86  -538.462820    2      1      
iter:  13  21:28:35  -6.30  -4.04  -538.464649    2      1      
iter:  14  21:32:54  -6.55  -4.05  -538.465396    2      1      
iter:  15  21:37:13  -6.66  -3.98  -538.463562    2      1      
iter:  16  21:41:31  -6.77  -4.47  -538.463974    2      1      
iter:  17  21:45:49  -6.54  -4.26  -538.462825    2      1      
iter:  18  21:50:08  -6.51  -3.82  -538.464135    2      1      
iter:  19  21:54:27  -6.64  -4.61  -538.464160    2      1      
iter:  20  21:58:45  -7.03  -4.51  -538.463223    2      1      
iter:  21  22:03:03  -7.33  -4.52  -538.463451    2      1      
iter:  22  22:07:22  -7.09  -4.55  -538.463690    2      1      
iter:  23  22:11:40  -7.56  -4.80  -538.464335    2      1      

Converged after 23 iterations.

Dipole moment: (-54.593382, -38.926493, 1.031437) |e|*Ang

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

Kinetic:       +342.391649
Potential:     -510.047403
External:        +0.000000
XC:            -386.902478
Entropy (-ST):   -2.025822
Local:          +17.106808
--------------------------
Free energy:   -539.477246
Extrapolated:  -538.464335

Fermi level: -4.91828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.94709    0.12701
  0   346     -4.90150    0.10181
  0   347     -4.89113    0.09612
  0   348     -4.88312    0.09178

  1   345     -4.97646    0.28510
  1   346     -4.95924    0.26711
  1   347     -4.89352    0.19485
  1   348     -4.85661    0.15579



Forces in eV/Ang:
  0 O    -0.00052   -0.01245    1.98146
  1 Ru    0.00057   -0.01567   -2.34453
  2 Ru   -0.00004   -0.01101    1.49263
  3 O    -1.15469    0.00543   -0.57296
  4 O     1.15444    0.00538   -0.57286
  5 O    -0.00033   -0.02525   -0.18959
  6 O     0.00012   -0.02122    0.37913
  7 Ru    0.00051   -0.02105   -0.17532
  8 Ru    0.00071    0.01641    0.22272
  9 O    -0.79612   -0.00280    0.08479
 10 O     0.79594   -0.00253    0.08489
 11 O    -0.00087   -0.00945   -0.22101
 12 O    -0.00067    0.06906    0.02969
 13 Ru    0.01401   -0.31899    0.06206
 14 Ru    0.00084   -0.00180   -0.01163
 15 O     0.01118    0.01088    0.00183
 16 O    -0.01069    0.00994   -0.00011
 17 O    -0.01522    0.12053    0.16695
 18 O    -0.00052    0.03423    0.03054
 19 Ru    0.01187   -0.27184   -0.12627
 20 Ru    0.06280   -0.29640   -0.75720
 21 O     0.37434   -0.40894    0.07492
 22 O    -0.38488   -0.33527    0.13969
 23 O     0.00596    0.01076    0.35887
 24 O     0.00004   -0.00531    1.95592
 25 Ru    0.00063    0.02669   -2.37720
 26 Ru   -0.00002    0.00283    1.52713
 27 O    -1.21158   -0.00650   -0.59961
 28 O     1.21132   -0.00648   -0.59951
 29 O    -0.00009    0.00520   -0.23839
 30 O    -0.00009    0.00531    0.36714
 31 Ru    0.00049    0.04597   -0.19834
 32 Ru    0.00021   -0.05120    0.31642
 33 O    -0.84514    0.00205    0.01418
 34 O     0.84498    0.00184    0.01424
 35 O    -0.00076   -0.03999   -0.24327
 36 O    -0.00253   -0.12060   -0.00490
 37 Ru    0.01229    0.11804    0.19787
 38 Ru   -0.00077    0.01737    0.01257
 39 O     0.00165   -0.00544    0.01070
 40 O    -0.00104   -0.00469    0.00931
 41 O    -0.00241   -0.01321    0.00345
 42 O     0.00042    0.06389    0.00418
 43 Ru    0.00120    0.27110   -0.09594
 44 Ru    0.01575   -0.11537   -1.38261
 45 O     0.30541    0.74886    0.31280
 46 O    -0.30297    0.66724    0.37908
 47 O     0.00175   -0.06860    0.05434
 48 O     0.00005    0.02332    1.97594
 49 Ru   -0.00047   -0.01179   -2.37049
 50 Ru   -0.00001    0.00762    1.50379
 51 O    -1.21154    0.00133   -0.59406
 52 O     1.21167    0.00134   -0.59400
 53 O    -0.00007    0.02182   -0.23527
 54 O    -0.00011    0.01001    0.37603
 55 Ru    0.00059   -0.01458   -0.20641
 56 Ru    0.00019   -0.00019    0.31282
 57 O    -0.86069   -0.01323    0.02231
 58 O     0.86050   -0.01324    0.02169
 59 O    -0.00081    0.01668   -0.21933
 60 O    -0.00332    0.07471   -0.07159
 61 Ru    0.00285    0.15327    0.05979
 62 Ru    0.00006   -0.01361    0.03737
 63 O     0.01579    0.00216    0.01040
 64 O    -0.01357    0.00166    0.01007
 65 O    -0.00150    0.02292    0.02635
 66 O     0.00002   -0.06999   -0.00009
 67 Ru   -0.00184    0.04331   -0.07723
 68 Ru    0.00691    0.14553   -0.13455
 69 O    -0.21117   -0.25379    0.28694
 70 O     0.21985   -0.25653    0.29281
 71 O     0.00238    0.06744    0.08555
 72 O    -0.03725   -0.00028    0.12436
 73 N    -0.04311   -0.03090    0.01060
 74 O     0.06015    0.29192   -0.01132
 75 N    -0.10104   -0.29269    0.06188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.444145    1.398911   24.043645    ( 0.0000,  0.0000,  0.0000)
  73 N      3.294424    1.520744   22.892124    ( 0.0000,  0.0000,  0.0000)
  74 O      2.734285    2.699598   26.813904    ( 0.0000,  0.0000,  0.0000)
  75 N      2.550629    1.590565   27.018720    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:58:34  -3.79   +inf  -538.895821    2      1      
iter:   2  23:02:52  -2.02  -2.21  -566.876371    3      1      
iter:   3  23:07:11  -2.35  -1.41  -538.947415    3      1      
iter:   4  23:11:30  -3.23  -2.31  -538.750983    3      1      
iter:   5  23:15:49  -3.49  -2.43  -538.513106    3      1      
iter:   6  23:20:09  -3.76  -2.68  -538.488864    3      1      
iter:   7  23:24:28  -3.94  -3.09  -538.458984    2      1      
iter:   8  23:28:47  -4.88  -3.23  -538.467667    2      1      
iter:   9  23:33:05  -5.08  -3.63  -538.460230    2      1      
iter:  10  23:37:25  -5.48  -3.64  -538.464743    2      1      
iter:  11  23:41:43  -5.61  -4.01  -538.462881    2      1      
iter:  12  23:46:01  -5.82  -4.16  -538.462634    2      1      
iter:  13  23:50:20  -6.08  -4.21  -538.463926    2      1      
iter:  14  23:54:38  -6.24  -4.19  -538.463226    2      1      
iter:  15  23:58:56  -6.40  -4.14  -538.461793    2      1      
iter:  16  00:03:14  -6.68  -4.17  -538.462272    2      1      
iter:  17  00:07:32  -6.81  -4.36  -538.462887    2      1      
iter:  18  00:11:51  -7.08  -4.79  -538.462889    2      1      
iter:  19  00:16:10  -7.39  -4.89  -538.462711    2      1      
iter:  20  00:20:28  -7.52  -4.77  -538.462997    2      1      

Converged after 20 iterations.

Dipole moment: (-54.593551, -38.931335, 1.043695) |e|*Ang

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

Kinetic:       +342.648012
Potential:     -510.237335
External:        +0.000000
XC:            -386.966788
Entropy (-ST):   -2.026787
Local:          +17.106507
--------------------------
Free energy:   -539.476391
Extrapolated:  -538.462997

Fermi level: -4.90807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.93684    0.12699
  0   346     -4.89103    0.10167
  0   347     -4.88153    0.09645
  0   348     -4.87288    0.09176

  1   345     -4.96573    0.28458
  1   346     -4.94908    0.26717
  1   347     -4.88287    0.19437
  1   348     -4.84662    0.15602



Forces in eV/Ang:
  0 O    -0.00054   -0.01241    1.97740
  1 Ru    0.00062   -0.01568   -2.34863
  2 Ru   -0.00004   -0.01094    1.49469
  3 O    -1.15571    0.00545   -0.57277
  4 O     1.15544    0.00540   -0.57267
  5 O    -0.00036   -0.02520   -0.18995
  6 O     0.00013   -0.02121    0.37860
  7 Ru    0.00051   -0.02102   -0.17721
  8 Ru    0.00079    0.01638    0.22062
  9 O    -0.79606   -0.00280    0.08418
 10 O     0.79589   -0.00254    0.08429
 11 O    -0.00089   -0.00945   -0.22148
 12 O    -0.00067    0.06928    0.02941
 13 Ru    0.01449   -0.32126    0.06119
 14 Ru    0.00083   -0.00181   -0.01287
 15 O     0.01097    0.01093    0.00153
 16 O    -0.01057    0.00985   -0.00049
 17 O    -0.01400    0.12359    0.17365
 18 O    -0.00052    0.03464    0.03230
 19 Ru    0.01218   -0.27138   -0.13631
 20 Ru    0.05600   -0.30726   -0.67644
 21 O     0.37416   -0.40708    0.07689
 22 O    -0.38473   -0.33639    0.13816
 23 O     0.00569    0.01095    0.35823
 24 O     0.00004   -0.00532    1.95179
 25 Ru    0.00068    0.02679   -2.38138
 26 Ru   -0.00002    0.00280    1.52918
 27 O    -1.21259   -0.00651   -0.59940
 28 O     1.21231   -0.00649   -0.59929
 29 O    -0.00009    0.00522   -0.23872
 30 O    -0.00009    0.00529    0.36656
 31 Ru    0.00048    0.04601   -0.20026
 32 Ru    0.00020   -0.05126    0.31423
 33 O    -0.84505    0.00204    0.01360
 34 O     0.84489    0.00184    0.01368
 35 O    -0.00075   -0.03998   -0.24366
 36 O    -0.00261   -0.12097   -0.00502
 37 Ru    0.01267    0.11833    0.19731
 38 Ru   -0.00079    0.01748    0.01134
 39 O     0.00143   -0.00550    0.01048
 40 O    -0.00091   -0.00462    0.00902
 41 O    -0.00234   -0.01328    0.00142
 42 O     0.00037    0.06389    0.00587
 43 Ru    0.00168    0.27141   -0.10439
 44 Ru    0.01532   -0.11652   -1.38245
 45 O     0.30371    0.74486    0.31849
 46 O    -0.30174    0.66644    0.38125
 47 O     0.00182   -0.06891    0.05266
 48 O     0.00005    0.02327    1.97183
 49 Ru   -0.00050   -0.01189   -2.37463
 50 Ru   -0.00001    0.00759    1.50584
 51 O    -1.21252    0.00132   -0.59381
 52 O     1.21267    0.00133   -0.59376
 53 O    -0.00007    0.02173   -0.23562
 54 O    -0.00011    0.01003    0.37546
 55 Ru    0.00060   -0.01465   -0.20830
 56 Ru    0.00017   -0.00012    0.31066
 57 O    -0.86065   -0.01323    0.02185
 58 O     0.86044   -0.01324    0.02119
 59 O    -0.00079    0.01664   -0.21969
 60 O    -0.00343    0.07534   -0.07212
 61 Ru    0.00303    0.15375    0.05866
 62 Ru    0.00005   -0.01367    0.03607
 63 O     0.01571    0.00211    0.00983
 64 O    -0.01362    0.00160    0.00948
 65 O    -0.00147    0.02309    0.02435
 66 O    -0.00001   -0.07056    0.00171
 67 Ru   -0.00191    0.04341   -0.08569
 68 Ru    0.00636    0.14721   -0.13344
 69 O    -0.21048   -0.25400    0.28646
 70 O     0.21915   -0.25673    0.29220
 71 O     0.00243    0.06719    0.08350
 72 O    -0.02301   -0.01735    0.27250
 73 N    -0.04191    0.02328   -0.22984
 74 O     0.09996    0.53429   -0.05243
 75 N    -0.13938   -0.53184    0.10301

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.442953    1.399376   24.046117    ( 0.0000,  0.0000,  0.0000)
  73 N      3.291302    1.518375   22.898254    ( 0.0000,  0.0000,  0.0000)
  74 O      2.734459    2.696637   26.816184    ( 0.0000,  0.0000,  0.0000)
  75 N      2.548689    1.592110   27.017195    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:46:26  -3.61   +inf  -538.689988    3      1      
iter:   2  00:50:45  -2.94  -2.66  -541.534590    37     1      
iter:   3  00:55:04  -2.93  -1.85  -539.827283    4      1      
iter:   4  00:59:23  -3.42  -2.04  -538.497247    3      1      
iter:   5  01:03:42  -4.03  -3.04  -538.461718    2      1      
iter:   6  01:08:00  -4.60  -3.43  -538.453479    3      1      
iter:   7  01:12:19  -4.96  -3.59  -538.454538    2      1      
iter:   8  01:16:39  -5.61  -3.46  -538.457231    2      1      
iter:   9  01:20:57  -5.61  -3.86  -538.461244    2      1      
iter:  10  01:25:15  -5.95  -3.61  -538.456585    2      1      
iter:  11  01:29:34  -5.80  -3.91  -538.456244    2      1      
iter:  12  01:33:52  -5.59  -3.88  -538.456559    2      1      
iter:  13  01:38:10  -5.89  -3.51  -538.459673    2      1      
iter:  14  01:42:29  -6.02  -4.00  -538.459999    2      1      
iter:  15  01:46:48  -6.61  -3.87  -538.457436    2      1      
iter:  16  01:51:07  -6.42  -4.33  -538.457417    2      1      
iter:  17  01:55:26  -6.43  -4.10  -538.457845    2      1      
iter:  18  01:59:46  -6.52  -4.35  -538.458453    2      1      
iter:  19  02:04:05  -6.40  -4.35  -538.457662    2      1      
iter:  20  02:08:24  -7.04  -4.72  -538.457389    2      1      
iter:  21  02:12:43  -7.19  -4.56  -538.457701    2      1      
iter:  22  02:17:03  -7.49  -4.95  -538.457802    2      1      

Converged after 22 iterations.

Dipole moment: (-54.593969, -38.942121, 1.069188) |e|*Ang

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

Kinetic:       +343.218783
Potential:     -510.669046
External:        +0.000000
XC:            -387.110959
Entropy (-ST):   -2.026499
Local:          +17.116670
--------------------------
Free energy:   -539.471052
Extrapolated:  -538.457802

Fermi level: -4.88573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.91461    0.12704
  0   346     -4.86877    0.10171
  0   347     -4.85939    0.09656
  0   348     -4.85066    0.09183

  1   345     -4.94344    0.28462
  1   346     -4.92677    0.26719
  1   347     -4.86060    0.19444
  1   348     -4.82435    0.15608



Forces in eV/Ang:
  0 O    -0.00059   -0.01249    1.97669
  1 Ru    0.00071   -0.01562   -2.34862
  2 Ru   -0.00004   -0.01100    1.49350
  3 O    -1.15486    0.00544   -0.57393
  4 O     1.15455    0.00538   -0.57381
  5 O    -0.00043   -0.02524   -0.18964
  6 O     0.00014   -0.02121    0.37819
  7 Ru    0.00050   -0.02102   -0.17741
  8 Ru    0.00096    0.01625    0.21996
  9 O    -0.79605   -0.00279    0.08387
 10 O     0.79589   -0.00253    0.08401
 11 O    -0.00091   -0.00943   -0.22134
 12 O    -0.00068    0.06967    0.02931
 13 Ru    0.01542   -0.32577    0.06179
 14 Ru    0.00084   -0.00185   -0.01243
 15 O     0.01100    0.01105    0.00171
 16 O    -0.01074    0.00968   -0.00048
 17 O    -0.01188    0.12990    0.18773
 18 O    -0.00048    0.03481    0.03181
 19 Ru    0.01274   -0.27140   -0.14194
 20 Ru    0.04245   -0.32978   -0.51998
 21 O     0.37415   -0.40515    0.08201
 22 O    -0.38483   -0.34025    0.13620
 23 O     0.00495    0.01085    0.36850
 24 O     0.00004   -0.00529    1.95111
 25 Ru    0.00078    0.02674   -2.38131
 26 Ru   -0.00002    0.00282    1.52803
 27 O    -1.21174   -0.00651   -0.60058
 28 O     1.21141   -0.00648   -0.60045
 29 O    -0.00010    0.00529   -0.23854
 30 O    -0.00008    0.00529    0.36617
 31 Ru    0.00047    0.04595   -0.20041
 32 Ru    0.00020   -0.05134    0.31339
 33 O    -0.84501    0.00204    0.01329
 34 O     0.84487    0.00184    0.01340
 35 O    -0.00072   -0.03994   -0.24351
 36 O    -0.00274   -0.12124   -0.00485
 37 Ru    0.01337    0.11955    0.19845
 38 Ru   -0.00081    0.01760    0.01173
 39 O     0.00155   -0.00568    0.01072
 40 O    -0.00116   -0.00456    0.00910
 41 O    -0.00220   -0.01269   -0.00017
 42 O     0.00033    0.06431    0.00571
 43 Ru    0.00258    0.27269   -0.10929
 44 Ru    0.01445   -0.11826   -1.38143
 45 O     0.30124    0.73824    0.32992
 46 O    -0.30021    0.66604    0.38558
 47 O     0.00192   -0.06887    0.06016
 48 O     0.00004    0.02332    1.97118
 49 Ru   -0.00057   -0.01186   -2.37448
 50 Ru   -0.00001    0.00763    1.50468
 51 O    -1.21165    0.00132   -0.59499
 52 O     1.21182    0.00133   -0.59494
 53 O    -0.00006    0.02174   -0.23548
 54 O    -0.00010    0.01003    0.37506
 55 Ru    0.00061   -0.01461   -0.20840
 56 Ru    0.00015   -0.00002    0.30980
 57 O    -0.86064   -0.01325    0.02163
 58 O     0.86042   -0.01325    0.02090
 59 O    -0.00077    0.01659   -0.21954
 60 O    -0.00362    0.07634   -0.07242
 61 Ru    0.00337    0.15420    0.05941
 62 Ru    0.00002   -0.01368    0.03629
 63 O     0.01564    0.00211    0.00981
 64 O    -0.01382    0.00159    0.00943
 65 O    -0.00139    0.02303    0.02369
 66 O    -0.00002   -0.07128    0.00176
 67 Ru   -0.00206    0.04375   -0.08924
 68 Ru    0.00526    0.14953   -0.13186
 69 O    -0.20933   -0.25390    0.28813
 70 O     0.21796   -0.25659    0.29358
 71 O     0.00251    0.06681    0.09121
 72 O     0.01177   -0.05529    0.58967
 73 N    -0.06483    0.11507   -0.71753
 74 O     0.17944    1.01177   -0.13261
 75 N    -0.21359   -1.02790    0.18989

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.441745    1.399838   24.048342    ( 0.0000,  0.0000,  0.0000)
  73 N      3.287802    1.515158   22.905206    ( 0.0000,  0.0000,  0.0000)
  74 O      2.734503    2.693150   26.818471    ( 0.0000,  0.0000,  0.0000)
  75 N      2.546838    1.593668   27.015977    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:59:52  -3.52   +inf  -538.713589    3      1      
iter:   2  03:04:12  -2.90  -2.64  -541.823208    35     1      
iter:   3  03:08:32  -2.88  -1.83  -540.078175    4      1      
iter:   4  03:12:50  -3.46  -2.00  -538.499471    3      1      
iter:   5  03:17:09  -4.02  -2.95  -538.449869    2      1      
iter:   6  03:21:27  -4.58  -3.29  -538.439084    3      1      
iter:   7  03:25:45  -5.00  -3.43  -538.441804    2      1      
iter:   8  03:30:03  -5.50  -3.38  -538.444830    2      1      
iter:   9  03:34:21  -5.47  -3.71  -538.450977    2      1      
iter:  10  03:38:39  -5.74  -3.48  -538.443757    2      1      
iter:  11  03:42:57  -5.69  -3.70  -538.444811    2      1      
iter:  12  03:47:16  -5.39  -3.86  -538.446111    2      1      
iter:  13  03:51:35  -5.88  -3.55  -538.448488    2      1      
iter:  14  03:55:53  -5.99  -3.87  -538.448425    2      1      
iter:  15  04:00:11  -6.35  -3.80  -538.444560    2      1      
iter:  16  04:04:30  -6.12  -4.02  -538.445389    2      1      
iter:  17  04:08:49  -6.40  -4.06  -538.446724    2      1      
iter:  18  04:13:08  -6.19  -4.16  -538.447105    2      1      
iter:  19  04:17:27  -6.25  -4.12  -538.445787    2      1      
iter:  20  04:21:43  -6.86  -4.65  -538.445535    2      1      
iter:  21  04:26:00  -7.05  -4.54  -538.445888    2      1      
iter:  22  04:30:17  -7.40  -4.88  -538.445997    2      1      

Converged after 22 iterations.

Dipole moment: (-54.594146, -38.955596, 1.097529) |e|*Ang

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

Kinetic:       +343.997253
Potential:     -511.259136
External:        +0.000000
XC:            -387.292163
Entropy (-ST):   -2.026155
Local:          +17.121126
--------------------------
Free energy:   -539.459074
Extrapolated:  -538.445997

Fermi level: -4.86050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.88948    0.12710
  0   346     -4.84367    0.10179
  0   347     -4.83435    0.09667
  0   348     -4.82559    0.09192

  1   345     -4.91832    0.28473
  1   346     -4.90157    0.26722
  1   347     -4.83551    0.19461
  1   348     -4.79916    0.15613



Forces in eV/Ang:
  0 O    -0.00065   -0.01255    1.97592
  1 Ru    0.00082   -0.01557   -2.34739
  2 Ru   -0.00004   -0.01102    1.49354
  3 O    -1.15485    0.00544   -0.57401
  4 O     1.15449    0.00538   -0.57389
  5 O    -0.00051   -0.02526   -0.18973
  6 O     0.00015   -0.02120    0.37857
  7 Ru    0.00049   -0.02101   -0.17728
  8 Ru    0.00115    0.01607    0.21988
  9 O    -0.79606   -0.00278    0.08396
 10 O     0.79591   -0.00253    0.08412
 11 O    -0.00093   -0.00943   -0.22137
 12 O    -0.00069    0.07017    0.02941
 13 Ru    0.01654   -0.33105    0.06282
 14 Ru    0.00084   -0.00188   -0.01163
 15 O     0.01076    0.01117    0.00198
 16 O    -0.01065    0.00944   -0.00041
 17 O    -0.00945    0.13818    0.20266
 18 O    -0.00050    0.03503    0.03200
 19 Ru    0.01361   -0.27163   -0.14833
 20 Ru    0.02421   -0.35891   -0.36162
 21 O     0.37451   -0.40382    0.08624
 22 O    -0.38515   -0.34508    0.13317
 23 O     0.00454    0.01066    0.37791
 24 O     0.00003   -0.00528    1.95036
 25 Ru    0.00090    0.02676   -2.38007
 26 Ru   -0.00002    0.00282    1.52806
 27 O    -1.21171   -0.00651   -0.60066
 28 O     1.21134   -0.00648   -0.60053
 29 O    -0.00011    0.00537   -0.23875
 30 O    -0.00008    0.00528    0.36656
 31 Ru    0.00046    0.04590   -0.20029
 32 Ru    0.00020   -0.05145    0.31309
 33 O    -0.84499    0.00204    0.01339
 34 O     0.84486    0.00184    0.01354
 35 O    -0.00070   -0.03989   -0.24348
 36 O    -0.00291   -0.12166   -0.00432
 37 Ru    0.01420    0.12041    0.20030
 38 Ru   -0.00085    0.01768    0.01237
 39 O     0.00141   -0.00587    0.01112
 40 O    -0.00117   -0.00445    0.00932
 41 O    -0.00203   -0.01209   -0.00233
 42 O     0.00023    0.06476    0.00607
 43 Ru    0.00385    0.27466   -0.11465
 44 Ru    0.01343   -0.11966   -1.38255
 45 O     0.29834    0.73079    0.34246
 46 O    -0.29835    0.66548    0.39085
 47 O     0.00201   -0.06886    0.06630
 48 O     0.00004    0.02335    1.97046
 49 Ru   -0.00065   -0.01192   -2.37315
 50 Ru   -0.00001    0.00766    1.50473
 51 O    -1.21159    0.00132   -0.59506
 52 O     1.21180    0.00133   -0.59503
 53 O    -0.00006    0.02173   -0.23577
 54 O    -0.00010    0.01006    0.37545
 55 Ru    0.00062   -0.01457   -0.20822
 56 Ru    0.00012    0.00012    0.30955
 57 O    -0.86066   -0.01326    0.02185
 58 O     0.86042   -0.01326    0.02103
 59 O    -0.00074    0.01654   -0.21949
 60 O    -0.00386    0.07771   -0.07246
 61 Ru    0.00376    0.15475    0.06074
 62 Ru   -0.00002   -0.01364    0.03676
 63 O     0.01539    0.00211    0.00996
 64 O    -0.01387    0.00156    0.00954
 65 O    -0.00131    0.02313    0.02256
 66 O    -0.00008   -0.07210    0.00233
 67 Ru   -0.00222    0.04410   -0.09296
 68 Ru    0.00402    0.15178   -0.13209
 69 O    -0.20824   -0.25376    0.28975
 70 O     0.21683   -0.25641    0.29488
 71 O     0.00258    0.06628    0.09773
 72 O     0.06167   -0.10406    1.00007
 73 N    -0.09666    0.19198   -1.28795
 74 O     0.27117    1.55184   -0.22261
 75 N    -0.29887   -1.57991    0.29087

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.441052    1.400277   24.050842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282435    1.509948   22.913826    ( 0.0000,  0.0000,  0.0000)
  74 O      2.734883    2.691205   26.820404    ( 0.0000,  0.0000,  0.0000)
  75 N      2.544786    1.592590   27.014098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:52:57  -3.42   +inf  -538.450263    2      1      
iter:   2  04:57:15  -3.51  -2.92  -539.276858    3      1      
iter:   3  05:01:35  -3.87  -2.14  -538.428047    3      1      
iter:   4  05:05:53  -4.23  -2.90  -538.431857    3      1      
iter:   5  05:10:12  -4.49  -3.30  -538.426635    3      1      
iter:   6  05:14:31  -4.78  -3.08  -538.429280    3      1      
iter:   7  05:18:50  -5.40  -3.73  -538.430640    2      1      
iter:   8  05:23:08  -5.41  -3.82  -538.441587    2      1      
iter:   9  05:27:28  -5.75  -3.37  -538.431571    2      1      
iter:  10  05:31:48  -5.64  -3.96  -538.435390    2      1      
iter:  11  05:36:07  -5.67  -3.81  -538.431741    2      1      
iter:  12  05:40:26  -5.61  -3.94  -538.432547    2      1      
iter:  13  05:44:45  -6.09  -4.41  -538.435025    2      1      
iter:  14  05:49:04  -6.29  -3.86  -538.432988    2      1      
iter:  15  05:53:23  -6.49  -4.35  -538.432715    2      1      
iter:  16  05:57:43  -6.95  -4.38  -538.432397    2      1      
iter:  17  06:02:02  -7.16  -4.72  -538.432374    2      1      
iter:  18  06:06:21  -7.31  -4.76  -538.431859    2      1      
iter:  19  06:10:39  -7.88  -4.57  -538.432443    2      1      

Converged after 19 iterations.

Dipole moment: (-54.592557, -38.969086, 1.106529) |e|*Ang

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

Kinetic:       +344.405497
Potential:     -511.567710
External:        +0.000000
XC:            -387.377765
Entropy (-ST):   -2.026552
Local:          +17.120811
--------------------------
Free energy:   -539.445719
Extrapolated:  -538.432443

Fermi level: -4.85222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.88099    0.12698
  0   346     -4.83531    0.10174
  0   347     -4.82625    0.09676
  0   348     -4.81738    0.09195

  1   345     -4.91019    0.28489
  1   346     -4.89321    0.26714
  1   347     -4.82715    0.19451
  1   348     -4.79085    0.15610



Forces in eV/Ang:
  0 O    -0.00074   -0.01263    1.97683
  1 Ru    0.00100   -0.01558   -2.34457
  2 Ru   -0.00004   -0.01103    1.49331
  3 O    -1.15424    0.00540   -0.57383
  4 O     1.15380    0.00534   -0.57369
  5 O    -0.00064   -0.02526   -0.18905
  6 O     0.00017   -0.02118    0.37869
  7 Ru    0.00047   -0.02106   -0.17669
  8 Ru    0.00146    0.01584    0.22082
  9 O    -0.79591   -0.00277    0.08416
 10 O     0.79578   -0.00253    0.08437
 11 O    -0.00098   -0.00941   -0.22104
 12 O    -0.00071    0.07098    0.02871
 13 Ru    0.01842   -0.33717    0.06322
 14 Ru    0.00082   -0.00171   -0.01208
 15 O     0.01027    0.01129    0.00167
 16 O    -0.01041    0.00902   -0.00104
 17 O    -0.00531    0.15135    0.21945
 18 O    -0.00048    0.03561    0.03187
 19 Ru    0.01503   -0.27228   -0.15981
 20 Ru   -0.00966   -0.40372   -0.18456
 21 O     0.37547   -0.40192    0.09048
 22 O    -0.38610   -0.35247    0.12590
 23 O     0.00400    0.01034    0.38421
 24 O     0.00002   -0.00518    1.95121
 25 Ru    0.00110    0.02692   -2.37727
 26 Ru   -0.00002    0.00291    1.52785
 27 O    -1.21108   -0.00646   -0.60048
 28 O     1.21063   -0.00642   -0.60033
 29 O    -0.00013    0.00552   -0.23829
 30 O    -0.00007    0.00524    0.36669
 31 Ru    0.00044    0.04594   -0.19971
 32 Ru    0.00020   -0.05150    0.31370
 33 O    -0.84477    0.00206    0.01365
 34 O     0.84466    0.00187    0.01385
 35 O    -0.00065   -0.03981   -0.24304
 36 O    -0.00316   -0.12203   -0.00438
 37 Ru    0.01557    0.11997    0.20210
 38 Ru   -0.00092    0.01767    0.01176
 39 O     0.00113   -0.00607    0.01099
 40 O    -0.00114   -0.00420    0.00890
 41 O    -0.00174   -0.01142   -0.00474
 42 O     0.00008    0.06549    0.00640
 43 Ru    0.00599    0.27836   -0.12336
 44 Ru    0.01181   -0.12100   -1.38518
 45 O     0.29418    0.71939    0.35926
 46 O    -0.29583    0.66440    0.39652
 47 O     0.00220   -0.06837    0.06801
 48 O     0.00002    0.02329    1.97139
 49 Ru   -0.00077   -0.01207   -2.37034
 50 Ru   -0.00001    0.00758    1.50453
 51 O    -1.21089    0.00130   -0.59490
 52 O     1.21116    0.00131   -0.59487
 53 O    -0.00006    0.02163   -0.23535
 54 O    -0.00009    0.01009    0.37557
 55 Ru    0.00064   -0.01459   -0.20755
 56 Ru    0.00007    0.00025    0.31026
 57 O    -0.86052   -0.01330    0.02223
 58 O     0.86023   -0.01330    0.02127
 59 O    -0.00069    0.01642   -0.21904
 60 O    -0.00426    0.07960   -0.07317
 61 Ru    0.00441    0.15513    0.06108
 62 Ru   -0.00009   -0.01368    0.03586
 63 O     0.01479    0.00212    0.00966
 64 O    -0.01376    0.00153    0.00919
 65 O    -0.00117    0.02354    0.02126
 66 O    -0.00018   -0.07374    0.00293
 67 Ru   -0.00248    0.04438   -0.09941
 68 Ru    0.00210    0.15467   -0.13341
 69 O    -0.20709   -0.25369    0.29086
 70 O     0.21566   -0.25625    0.29553
 71 O     0.00277    0.06506    0.10069
 72 O     0.12556   -0.16820    1.51499
 73 N    -0.10565    0.33211   -2.01887
 74 O     0.29545    1.68188   -0.23807
 75 N    -0.30988   -1.69324    0.32087

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.441132    1.400592   24.054092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275378    1.503853   22.922360    ( 0.0000,  0.0000,  0.0000)
  74 O      2.735185    2.688197   26.822484    ( 0.0000,  0.0000,  0.0000)
  75 N      2.543227    1.591905   27.010410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:02:03  -3.30   +inf  -538.535374    3      1      
iter:   2  07:06:22  -2.94  -2.57  -540.565872    4      1      
iter:   3  07:10:41  -3.14  -1.87  -538.472826    4      1      
iter:   4  07:14:59  -4.03  -2.53  -538.437169    3      1      
iter:   5  07:19:17  -4.28  -3.12  -538.429154    2      1      
iter:   6  07:23:36  -4.88  -3.25  -538.411050    3      1      
iter:   7  07:27:55  -5.28  -3.51  -538.409228    2      1      
iter:   8  07:32:13  -5.46  -3.80  -538.410600    2      1      
iter:   9  07:36:32  -5.52  -3.94  -538.412330    2      1      
iter:  10  07:40:52  -5.71  -4.07  -538.410988    2      1      
iter:  11  07:45:11  -5.54  -4.19  -538.411606    2      1      
iter:  12  07:49:31  -5.92  -4.47  -538.412735    2      1      
iter:  13  07:53:51  -6.30  -4.05  -538.409968    2      1      
iter:  14  07:58:10  -6.17  -3.91  -538.411452    2      1      
iter:  15  08:02:29  -6.52  -3.92  -538.411227    2      1      
iter:  16  08:06:48  -6.93  -4.64  -538.411438    2      1      
iter:  17  08:11:08  -7.08  -4.71  -538.411439    2      1      
iter:  18  08:15:28  -7.39  -4.67  -538.410724    2      1      
iter:  19  08:19:46  -7.45  -4.50  -538.411304    2      1      

Converged after 19 iterations.

Dipole moment: (-54.592308, -38.983622, 1.124760) |e|*Ang

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

Kinetic:       +344.869396
Potential:     -511.901204
External:        +0.000000
XC:            -387.486922
Entropy (-ST):   -2.026905
Local:          +17.120878
--------------------------
Free energy:   -539.424757
Extrapolated:  -538.411304

Fermi level: -4.83637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.86521    0.12702
  0   346     -4.81945    0.10173
  0   347     -4.81085    0.09701
  0   348     -4.80164    0.09201

  1   345     -4.89418    0.28472
  1   346     -4.87740    0.26718
  1   347     -4.81121    0.19442
  1   348     -4.77516    0.15626



Forces in eV/Ang:
  0 O    -0.00086   -0.01272    1.97482
  1 Ru    0.00124   -0.01556   -2.34600
  2 Ru   -0.00005   -0.01105    1.49345
  3 O    -1.15433    0.00538   -0.57428
  4 O     1.15379    0.00531   -0.57412
  5 O    -0.00082   -0.02527   -0.18900
  6 O     0.00020   -0.02116    0.37838
  7 Ru    0.00045   -0.02105   -0.17725
  8 Ru    0.00187    0.01551    0.21986
  9 O    -0.79588   -0.00277    0.08378
 10 O     0.79578   -0.00255    0.08406
 11 O    -0.00104   -0.00943   -0.22123
 12 O    -0.00076    0.07190    0.02890
 13 Ru    0.02116   -0.34448    0.06395
 14 Ru    0.00080   -0.00183   -0.01161
 15 O     0.00965    0.01153    0.00205
 16 O    -0.01010    0.00848   -0.00111
 17 O    -0.00055    0.16636    0.23567
 18 O    -0.00041    0.03608    0.03254
 19 Ru    0.01683   -0.27186   -0.16832
 20 Ru   -0.05842   -0.45553   -0.01958
 21 O     0.37675   -0.39948    0.09414
 22 O    -0.38766   -0.36166    0.11559
 23 O     0.00399    0.00974    0.39231
 24 O     0.00001   -0.00506    1.94915
 25 Ru    0.00136    0.02706   -2.37873
 26 Ru   -0.00001    0.00299    1.52796
 27 O    -1.21115   -0.00643   -0.60093
 28 O     1.21059   -0.00638   -0.60074
 29 O    -0.00015    0.00567   -0.23841
 30 O    -0.00005    0.00525    0.36632
 31 Ru    0.00042    0.04585   -0.20028
 32 Ru    0.00020   -0.05163    0.31242
 33 O    -0.84468    0.00207    0.01331
 34 O     0.84459    0.00188    0.01360
 35 O    -0.00060   -0.03979   -0.24309
 36 O    -0.00355   -0.12214   -0.00388
 37 Ru    0.01756    0.11903    0.20473
 38 Ru   -0.00103    0.01773    0.01194
 39 O     0.00066   -0.00647    0.01156
 40 O    -0.00099   -0.00396    0.00908
 41 O    -0.00135   -0.01075   -0.00730
 42 O    -0.00011    0.06566    0.00739
 43 Ru    0.00876    0.28113   -0.13010
 44 Ru    0.00969   -0.12217   -1.38637
 45 O     0.28863    0.70565    0.37699
 46 O    -0.29247    0.66329    0.40148
 47 O     0.00254   -0.06831    0.07175
 48 O     0.00001    0.02323    1.96939
 49 Ru   -0.00095   -0.01221   -2.37183
 50 Ru   -0.00001    0.00753    1.50468
 51 O    -1.21086    0.00129   -0.59534
 52 O     1.21121    0.00130   -0.59534
 53 O    -0.00005    0.02155   -0.23559
 54 O    -0.00007    0.01008    0.37521
 55 Ru    0.00067   -0.01452   -0.20810
 56 Ru    0.00001    0.00049    0.30909
 57 O    -0.86049   -0.01332    0.02209
 58 O     0.86015   -0.01332    0.02094
 59 O    -0.00063    0.01640   -0.21903
 60 O    -0.00485    0.08133   -0.07358
 61 Ru    0.00532    0.15629    0.06242
 62 Ru   -0.00020   -0.01344    0.03576
 63 O     0.01427    0.00214    0.00962
 64 O    -0.01391    0.00150    0.00910
 65 O    -0.00100    0.02398    0.02028
 66 O    -0.00030   -0.07469    0.00428
 67 Ru   -0.00293    0.04508   -0.10540
 68 Ru   -0.00041    0.15882   -0.13189
 69 O    -0.20590   -0.25378    0.29182
 70 O     0.21457   -0.25616    0.29587
 71 O     0.00317    0.06434    0.10551
 72 O     0.18819   -0.22582    1.96098
 73 N    -0.11119    0.42610   -2.64495
 74 O     0.35874    2.02006   -0.28944
 75 N    -0.36267   -2.02574    0.38666

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.442268    1.400796   24.058149    ( 0.0000,  0.0000,  0.0000)
  73 N      3.265877    1.496537   22.930971    ( 0.0000,  0.0000,  0.0000)
  74 O      2.735864    2.686138   26.824471    ( 0.0000,  0.0000,  0.0000)
  75 N      2.541826    1.589192   27.004433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:29:58  -3.17   +inf  -538.386304    2      1      
iter:   2  08:34:18  -3.36  -2.91  -539.698424    3      1      
iter:   3  08:38:39  -3.41  -2.06  -538.473464    3      1      
iter:   4  08:42:58  -4.07  -2.57  -538.408875    3      1      
iter:   5  08:47:17  -4.55  -3.24  -538.401893    2      1      
iter:   6  08:51:36  -4.93  -3.44  -538.388149    3      1      
iter:   7  08:55:53  -5.35  -3.59  -538.391975    2      1      
iter:   8  09:00:11  -5.55  -4.10  -538.392825    2      1      
iter:   9  09:04:30  -5.56  -4.00  -538.391279    2      1      
iter:  10  09:08:49  -5.67  -3.97  -538.393430    2      1      
iter:  11  09:13:09  -5.74  -3.81  -538.394564    2      1      
iter:  12  09:17:29  -6.32  -3.88  -538.394648    2      1      
iter:  13  09:21:47  -6.06  -3.76  -538.391487    2      1      
iter:  14  09:26:05  -6.16  -4.32  -538.392104    2      1      
iter:  15  09:30:24  -6.37  -4.50  -538.392058    2      1      
iter:  16  09:34:41  -6.59  -4.65  -538.391635    2      1      
iter:  17  09:38:57  -6.90  -4.36  -538.392109    2      1      
iter:  18  09:43:14  -7.25  -4.25  -538.391923    2      1      
iter:  19  09:47:30  -7.37  -4.70  -538.392387    2      1      
iter:  20  09:51:46  -7.64  -4.53  -538.391704    2      1      

Converged after 20 iterations.

Dipole moment: (-54.592069, -38.995209, 1.129360) |e|*Ang

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

Kinetic:       +344.902456
Potential:     -511.902703
External:        +0.000000
XC:            -387.492557
Entropy (-ST):   -2.027910
Local:          +17.115055
--------------------------
Free energy:   -539.405658
Extrapolated:  -538.391704

Fermi level: -4.83249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.86129    0.12700
  0   346     -4.81549    0.10169
  0   347     -4.80723    0.09715
  0   348     -4.79779    0.09202

  1   345     -4.89009    0.28451
  1   346     -4.87349    0.26715
  1   347     -4.80717    0.19423
  1   348     -4.77134    0.15632



Forces in eV/Ang:
  0 O    -0.00106   -0.01275    1.97431
  1 Ru    0.00158   -0.01563   -2.34665
  2 Ru   -0.00005   -0.01097    1.49395
  3 O    -1.15463    0.00527   -0.57434
  4 O     1.15394    0.00520   -0.57414
  5 O    -0.00105   -0.02521   -0.18875
  6 O     0.00023   -0.02112    0.37830
  7 Ru    0.00042   -0.02118   -0.17779
  8 Ru    0.00245    0.01525    0.21906
  9 O    -0.79596   -0.00276    0.08345
 10 O     0.79589   -0.00257    0.08382
 11 O    -0.00112   -0.00935   -0.22129
 12 O    -0.00085    0.07305    0.02869
 13 Ru    0.02498   -0.35180    0.06324
 14 Ru    0.00086   -0.00171   -0.01202
 15 O     0.00922    0.01199    0.00171
 16 O    -0.01010    0.00782   -0.00216
 17 O     0.00432    0.18400    0.24494
 18 O    -0.00033    0.03690    0.03182
 19 Ru    0.01782   -0.27075   -0.17688
 20 Ru   -0.12234   -0.51234    0.15225
 21 O     0.37825   -0.39447    0.10087
 22 O    -0.39010   -0.37447    0.10089
 23 O     0.00143    0.00966    0.39665
 24 O     0.00000   -0.00484    1.94854
 25 Ru    0.00173    0.02741   -2.37951
 26 Ru   -0.00000    0.00322    1.52849
 27 O    -1.21142   -0.00629   -0.60099
 28 O     1.21070   -0.00623   -0.60076
 29 O    -0.00018    0.00592   -0.23829
 30 O    -0.00003    0.00524    0.36607
 31 Ru    0.00038    0.04603   -0.20084
 32 Ru    0.00019   -0.05160    0.31123
 33 O    -0.84466    0.00214    0.01303
 34 O     0.84461    0.00195    0.01344
 35 O    -0.00053   -0.03973   -0.24315
 36 O    -0.00408   -0.12191   -0.00401
 37 Ru    0.02025    0.11699    0.20610
 38 Ru   -0.00114    0.01788    0.01150
 39 O     0.00044   -0.00701    0.01148
 40 O    -0.00122   -0.00357    0.00837
 41 O    -0.00091   -0.00913   -0.01023
 42 O    -0.00019    0.06590    0.00703
 43 Ru    0.01117    0.28397   -0.13409
 44 Ru    0.00666   -0.12393   -1.38541
 45 O     0.28056    0.68628    0.40196
 46 O    -0.28785    0.66296    0.40731
 47 O     0.00281   -0.06826    0.07283
 48 O    -0.00001    0.02300    1.96891
 49 Ru   -0.00120   -0.01247   -2.37276
 50 Ru   -0.00000    0.00723    1.50519
 51 O    -1.21099    0.00124   -0.59535
 52 O     1.21146    0.00125   -0.59538
 53 O    -0.00004    0.02134   -0.23560
 54 O    -0.00005    0.01008    0.37502
 55 Ru    0.00072   -0.01461   -0.20862
 56 Ru   -0.00007    0.00046    0.30800
 57 O    -0.86061   -0.01340    0.02198
 58 O     0.86020   -0.01339    0.02055
 59 O    -0.00056    0.01625   -0.21904
 60 O    -0.00569    0.08301   -0.07473
 61 Ru    0.00659    0.15714    0.06265
 62 Ru   -0.00030   -0.01350    0.03483
 63 O     0.01374    0.00211    0.00917
 64 O    -0.01431    0.00138    0.00854
 65 O    -0.00087    0.02413    0.01908
 66 O    -0.00032   -0.07615    0.00435
 67 Ru   -0.00355    0.04556   -0.11077
 68 Ru   -0.00393    0.16276   -0.13012
 69 O    -0.20430   -0.25408    0.29243
 70 O     0.21317   -0.25612    0.29562
 71 O     0.00354    0.06308    0.10800
 72 O     0.25280   -0.26671    2.30339
 73 N    -0.07267    0.54845   -3.22035
 74 O     0.37206    2.07533   -0.28454
 75 N    -0.37647   -2.06242    0.40359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.444299    1.401016   24.062196    ( 0.0000,  0.0000,  0.0000)
  73 N      3.255072    1.488856   22.938871    ( 0.0000,  0.0000,  0.0000)
  74 O      2.736640    2.683864   26.826629    ( 0.0000,  0.0000,  0.0000)
  75 N      2.540702    1.586026   26.996682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:01:55  -3.09   +inf  -538.414355    2      1      
iter:   2  10:06:16  -3.27  -2.97  -539.374790    4      1      
iter:   3  10:10:35  -3.62  -1.99  -538.392611    3      1      
iter:   4  10:14:55  -4.35  -3.16  -538.371778    2      1      
iter:   5  10:19:13  -4.57  -3.47  -538.376884    2      1      
iter:   6  10:23:33  -4.89  -3.49  -538.372777    2      1      
iter:   7  10:27:53  -5.20  -3.83  -538.371110    2      1      
iter:   8  10:32:13  -5.50  -4.05  -538.371201    2      1      
iter:   9  10:36:33  -5.65  -4.05  -538.373601    2      1      
iter:  10  10:40:53  -5.71  -4.00  -538.375318    2      1      
iter:  11  10:45:12  -6.11  -3.68  -538.370156    2      1      
iter:  12  10:49:30  -5.90  -3.69  -538.370463    2      1      
iter:  13  10:53:48  -6.22  -3.77  -538.369759    2      1      
iter:  14  10:58:06  -6.32  -3.86  -538.372120    2      1      
iter:  15  11:02:24  -6.40  -4.27  -538.372635    2      1      
iter:  16  11:06:42  -6.92  -4.10  -538.370995    2      1      
iter:  17  11:11:02  -6.59  -4.37  -538.370901    2      1      
iter:  18  11:15:21  -6.40  -4.07  -538.369865    2      1      
iter:  19  11:19:39  -6.46  -3.69  -538.372516    2      1      
iter:  20  11:23:54  -6.94  -4.28  -538.372318    2      1      
iter:  21  11:28:11  -7.35  -4.25  -538.371804    2      1      
iter:  22  11:32:29  -7.20  -4.50  -538.371427    2      1      
iter:  23  11:36:46  -7.35  -4.55  -538.371928    2      1      
iter:  24  11:41:04  -7.25  -4.42  -538.372733    2      1      
iter:  25  11:45:21  -7.34  -4.12  -538.372067    2      1      
iter:  26  11:49:38  -7.47  -4.45  -538.371202    2      1      

Converged after 26 iterations.

Dipole moment: (-54.592080, -39.004961, 1.133462) |e|*Ang

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

Kinetic:       +344.911518
Potential:     -511.904260
External:        +0.000000
XC:            -387.483628
Entropy (-ST):   -2.028565
Local:          +17.119450
--------------------------
Free energy:   -539.385485
Extrapolated:  -538.371202

Fermi level: -4.82878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.85746    0.12693
  0   346     -4.81166    0.10162
  0   347     -4.80375    0.09728
  0   348     -4.79411    0.09204

  1   345     -4.88639    0.28452
  1   346     -4.86980    0.26717
  1   347     -4.80329    0.19405
  1   348     -4.76778    0.15647



Forces in eV/Ang:
  0 O    -0.00124   -0.01225    1.97486
  1 Ru    0.00198   -0.01609   -2.34478
  2 Ru   -0.00006   -0.01026    1.49442
  3 O    -1.15457    0.00501   -0.57429
  4 O     1.15371    0.00493   -0.57407
  5 O    -0.00135   -0.02476   -0.18814
  6 O     0.00031   -0.02091    0.37903
  7 Ru    0.00039   -0.02145   -0.17711
  8 Ru    0.00312    0.01524    0.21952
  9 O    -0.79602   -0.00283    0.08363
 10 O     0.79598   -0.00265    0.08410
 11 O    -0.00122   -0.00929   -0.22094
 12 O    -0.00088    0.07424    0.02842
 13 Ru    0.02951   -0.35806    0.06429
 14 Ru    0.00078   -0.00145   -0.01239
 15 O     0.00846    0.01241    0.00194
 16 O    -0.00983    0.00700   -0.00275
 17 O     0.01598    0.20238    0.26038
 18 O    -0.00020    0.03783    0.03160
 19 Ru    0.02085   -0.26908   -0.18527
 20 Ru   -0.21352   -0.57942    0.25831
 21 O     0.38078   -0.39178    0.10282
 22 O    -0.39053   -0.38565    0.08140
 23 O     0.00337    0.00918    0.39923
 24 O    -0.00001   -0.00428    1.94878
 25 Ru    0.00216    0.02876   -2.37857
 26 Ru    0.00000    0.00382    1.52931
 27 O    -1.21124   -0.00570   -0.60089
 28 O     1.21035   -0.00563   -0.60061
 29 O    -0.00022    0.00648   -0.23804
 30 O    -0.00002    0.00539    0.36592
 31 Ru    0.00034    0.04670   -0.20039
 32 Ru    0.00018   -0.05146    0.31106
 33 O    -0.84465    0.00237    0.01319
 34 O     0.84464    0.00217    0.01371
 35 O    -0.00043   -0.03970   -0.24285
 36 O    -0.00473   -0.12177   -0.00406
 37 Ru    0.02335    0.11451    0.20915
 38 Ru   -0.00132    0.01773    0.01095
 39 O    -0.00008   -0.00743    0.01188
 40 O    -0.00122   -0.00299    0.00805
 41 O    -0.00030   -0.00838   -0.01252
 42 O    -0.00056    0.06591    0.00701
 43 Ru    0.01570    0.28673   -0.14003
 44 Ru    0.00400   -0.12402   -1.38985
 45 O     0.27552    0.67253    0.42010
 46 O    -0.28324    0.66413    0.40779
 47 O     0.00320   -0.06813    0.07315
 48 O    -0.00004    0.02190    1.96944
 49 Ru   -0.00148   -0.01336   -2.37244
 50 Ru    0.00000    0.00595    1.50581
 51 O    -1.21061    0.00091   -0.59522
 52 O     1.21121    0.00091   -0.59527
 53 O    -0.00006    0.02043   -0.23530
 54 O    -0.00005    0.00976    0.37533
 55 Ru    0.00076   -0.01504   -0.20831
 56 Ru   -0.00016    0.00008    0.30811
 57 O    -0.86069   -0.01359    0.02223
 58 O     0.86020   -0.01357    0.02051
 59 O    -0.00044    0.01613   -0.21870
 60 O    -0.00674    0.08491   -0.07539
 61 Ru    0.00800    0.15787    0.06333
 62 Ru   -0.00047   -0.01342    0.03395
 63 O     0.01292    0.00209    0.00887
 64 O    -0.01446    0.00124    0.00811
 65 O    -0.00067    0.02418    0.01843
 66 O    -0.00059   -0.07743    0.00463
 67 Ru   -0.00440    0.04589   -0.11651
 68 Ru   -0.00695    0.16764   -0.12955
 69 O    -0.20347   -0.25453    0.29240
 70 O     0.21246   -0.25613    0.29469
 71 O     0.00413    0.06185    0.10971
 72 O     0.26145   -0.30619    2.48792
 73 N    -0.06158    0.65289   -3.53538
 74 O     0.38878    2.12769   -0.27865
 75 N    -0.39892   -2.10306    0.32309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.446333    1.401096   24.066071    ( 0.0000,  0.0000,  0.0000)
  73 N      3.243811    1.481530   22.946216    ( 0.0000,  0.0000,  0.0000)
  74 O      2.737555    2.681969   26.828847    ( 0.0000,  0.0000,  0.0000)
  75 N      2.539538    1.582271   26.987680    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:48  -3.07   +inf  -538.415903    3      1      
iter:   2  12:04:09  -3.06  -2.80  -540.711068    4      1      
iter:   3  12:08:34  -3.41  -1.83  -538.357662    3      1      
iter:   4  12:12:54  -3.64  -2.83  -538.369049    3      1      
iter:   5  12:17:13  -4.41  -3.17  -538.356291    2      1      
iter:   6  12:21:34  -4.75  -3.62  -538.356274    2      1      
iter:   7  12:25:55  -5.09  -3.65  -538.353799    2      1      
iter:   8  12:30:14  -5.39  -3.98  -538.351808    2      1      
iter:   9  12:34:34  -5.42  -4.06  -538.354541    2      1      
iter:  10  12:38:54  -5.68  -3.81  -538.350731    2      1      
iter:  11  12:43:13  -5.94  -4.05  -538.350035    2      1      
iter:  12  12:47:31  -6.26  -3.82  -538.351869    2      1      
iter:  13  12:51:49  -6.38  -4.13  -538.351786    2      1      
iter:  14  12:56:08  -6.33  -4.43  -538.351265    2      1      
iter:  15  13:00:27  -6.53  -4.42  -538.351388    2      1      
iter:  16  13:04:45  -7.07  -4.30  -538.351967    2      1      
iter:  17  13:09:04  -7.32  -4.66  -538.351328    2      1      
iter:  18  13:13:24  -7.27  -4.47  -538.351766    2      1      
iter:  19  13:17:42  -7.35  -4.49  -538.351749    2      1      
iter:  20  13:21:59  -7.56  -4.55  -538.351864    2      1      

Converged after 20 iterations.

Dipole moment: (-54.592338, -39.012654, 1.132154) |e|*Ang

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

Kinetic:       +344.670273
Potential:     -511.681941
External:        +0.000000
XC:            -387.435375
Entropy (-ST):   -2.028132
Local:          +17.109245
--------------------------
Free energy:   -539.365930
Extrapolated:  -538.351864

Fermi level: -4.82981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.85881    0.12711
  0   346     -4.81294    0.10176
  0   347     -4.80486    0.09732
  0   348     -4.79536    0.09216

  1   345     -4.88754    0.28464
  1   346     -4.87093    0.26728
  1   347     -4.80463    0.19440
  1   348     -4.76882    0.15648



Forces in eV/Ang:
  0 O    -0.00148   -0.01297    1.97494
  1 Ru    0.00238   -0.01506   -2.34576
  2 Ru   -0.00006   -0.01098    1.49401
  3 O    -1.15472    0.00532   -0.57418
  4 O     1.15368    0.00523   -0.57392
  5 O    -0.00160   -0.02523   -0.18848
  6 O     0.00031   -0.02107    0.37842
  7 Ru    0.00037   -0.02095   -0.17737
  8 Ru    0.00376    0.01447    0.21887
  9 O    -0.79606   -0.00266    0.08358
 10 O     0.79607   -0.00252    0.08420
 11 O    -0.00130   -0.00935   -0.22093
 12 O    -0.00108    0.07523    0.02923
 13 Ru    0.03466   -0.36427    0.06555
 14 Ru    0.00073   -0.00182   -0.01081
 15 O     0.00778    0.01297    0.00289
 16 O    -0.00954    0.00614   -0.00252
 17 O     0.01771    0.21921    0.26169
 18 O    -0.00026    0.03821    0.03128
 19 Ru    0.02336   -0.26770   -0.18395
 20 Ru   -0.29145   -0.63244    0.38654
 21 O     0.38029   -0.38608    0.10856
 22 O    -0.39269   -0.39924    0.06803
 23 O     0.00373    0.00788    0.40180
 24 O    -0.00002   -0.00496    1.94945
 25 Ru    0.00259    0.02727   -2.37863
 26 Ru    0.00001    0.00296    1.52852
 27 O    -1.21145   -0.00630   -0.60084
 28 O     1.21037   -0.00620   -0.60051
 29 O    -0.00023    0.00604   -0.23836
 30 O     0.00002    0.00517    0.36630
 31 Ru    0.00030    0.04563   -0.20050
 32 Ru    0.00017   -0.05185    0.31074
 33 O    -0.84462    0.00214    0.01324
 34 O     0.84464    0.00192    0.01391
 35 O    -0.00037   -0.03965   -0.24275
 36 O    -0.00541   -0.12134   -0.00364
 37 Ru    0.02693    0.11047    0.21355
 38 Ru   -0.00154    0.01780    0.01231
 39 O    -0.00062   -0.00822    0.01306
 40 O    -0.00116   -0.00264    0.00863
 41 O     0.00041   -0.00711   -0.01324
 42 O    -0.00082    0.06618    0.00699
 43 Ru    0.02008    0.28869   -0.13780
 44 Ru    0.00005   -0.12463   -1.39037
 45 O     0.26553    0.65092    0.43903
 46 O    -0.27895    0.66376    0.41165
 47 O     0.00379   -0.06722    0.07390
 48 O    -0.00007    0.02327    1.96994
 49 Ru   -0.00177   -0.01284   -2.37125
 50 Ru    0.00000    0.00751    1.50524
 51 O    -1.21080    0.00118   -0.59520
 52 O     1.21155    0.00118   -0.59530
 53 O    -0.00001    0.02141   -0.23591
 54 O    -0.00001    0.01015    0.37529
 55 Ru    0.00080   -0.01450   -0.20803
 56 Ru   -0.00028    0.00090    0.30772
 57 O    -0.86075   -0.01351    0.02267
 58 O     0.86019   -0.01347    0.02060
 59 O    -0.00038    0.01612   -0.21852
 60 O    -0.00784    0.08607   -0.07611
 61 Ru    0.00961    0.15930    0.06590
 62 Ru   -0.00068   -0.01290    0.03485
 63 O     0.01227    0.00223    0.00951
 64 O    -0.01497    0.00124    0.00871
 65 O    -0.00042    0.02467    0.01952
 66 O    -0.00082   -0.07824    0.00496
 67 Ru   -0.00520    0.04697   -0.11397
 68 Ru   -0.01137    0.17237   -0.12734
 69 O    -0.20199   -0.25469    0.29362
 70 O     0.21150   -0.25559    0.29481
 71 O     0.00494    0.06085    0.11237
 72 O     0.31734   -0.31554    2.66680
 73 N     0.05575    0.74952   -3.84082
 74 O     0.37602    2.05580   -0.24499
 75 N    -0.40310   -2.04887    0.34307

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               NO                 
                                  
                                  
            O                     
                 O  Ru            
          ORu   N     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.449139    1.401415   24.069669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.232728    1.474231   22.953600    ( 0.0000,  0.0000,  0.0000)
  74 O      2.738394    2.679354   26.831427    ( 0.0000,  0.0000,  0.0000)
  75 N      2.538525    1.578350   26.978041    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:25  -3.03   +inf  -538.317805    3      1      
iter:   2  13:38:44  -3.28  -2.88  -539.690625    3      1      
iter:   3  13:43:03  -3.27  -2.06  -538.612766    3      1      
iter:   4  13:47:21  -3.71  -2.32  -538.362109    3      1      
iter:   5  13:51:39  -4.35  -3.10  -538.353130    2      1      
iter:   6  13:55:58  -4.73  -3.25  -538.335293    3      1      
iter:   7  14:00:17  -5.08  -3.55  -538.327643    2      1      
iter:   8  14:04:35  -5.38  -3.99  -538.330723    2      1      
iter:   9  14:08:56  -5.37  -3.71  -538.326097    2      1      
iter:  10  14:13:15  -5.88  -3.85  -538.327634    2      1      
iter:  11  14:17:34  -5.84  -4.06  -538.327286    2      1      
iter:  12  14:21:52  -6.00  -4.15  -538.325042    2      1      
iter:  13  14:26:10  -6.25  -3.87  -538.326714    2      1      
iter:  14  14:30:28  -6.27  -4.06  -538.327908    2      1      
iter:  15  14:34:47  -6.69  -4.36  -538.327365    2      1      
iter:  16  14:39:05  -6.84  -4.43  -538.327425    2      1      
iter:  17  14:43:25  -7.10  -4.58  -538.327610    2      1      
iter:  18  14:47:44  -7.29  -4.75  -538.327827    2      1      
iter:  19  14:52:04  -7.54  -4.31  -538.327123    2      1      

Converged after 19 iterations.

Dipole moment: (-54.592960, -39.020733, 1.134651) |e|*Ang

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

Kinetic:       +344.567988
Potential:     -511.586079
External:        +0.000000
XC:            -387.406549
Entropy (-ST):   -2.028993
Local:          +17.112013
--------------------------
Free energy:   -539.341620
Extrapolated:  -538.327123

Fermi level: -4.82776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.85670    0.12708
  0   346     -4.81078    0.10170
  0   347     -4.80306    0.09746
  0   348     -4.79333    0.09217

  1   345     -4.88541    0.28457
  1   346     -4.86892    0.26732
  1   347     -4.80240    0.19420
  1   348     -4.76689    0.15661



Forces in eV/Ang:
  0 O    -0.00172   -0.01301    1.97413
  1 Ru    0.00282   -0.01478   -2.34636
  2 Ru   -0.00007   -0.01090    1.49418
  3 O    -1.15487    0.00538   -0.57445
  4 O     1.15365    0.00528   -0.57415
  5 O    -0.00190   -0.02518   -0.18827
  6 O     0.00036   -0.02103    0.37805
  7 Ru    0.00034   -0.02086   -0.17760
  8 Ru    0.00445    0.01417    0.21835
  9 O    -0.79608   -0.00259    0.08329
 10 O     0.79613   -0.00249    0.08402
 11 O    -0.00141   -0.00932   -0.22116
 12 O    -0.00118    0.07630    0.02911
 13 Ru    0.03974   -0.36908    0.06575
 14 Ru    0.00080   -0.00167   -0.01141
 15 O     0.00696    0.01345    0.00277
 16 O    -0.00920    0.00518   -0.00365
 17 O     0.02540    0.23597    0.26437
 18 O    -0.00005    0.03906    0.03064
 19 Ru    0.02474   -0.26568   -0.19112
 20 Ru   -0.37503   -0.68754    0.49674
 21 O     0.38153   -0.38067    0.11632
 22 O    -0.39311   -0.41103    0.05080
 23 O     0.00188    0.00788    0.40342
 24 O    -0.00002   -0.00503    1.94854
 25 Ru    0.00306    0.02726   -2.37941
 26 Ru    0.00002    0.00287    1.52856
 27 O    -1.21155   -0.00636   -0.60110
 28 O     1.21028   -0.00625   -0.60071
 29 O    -0.00026    0.00607   -0.23815
 30 O     0.00005    0.00511    0.36597
 31 Ru    0.00026    0.04558   -0.20073
 32 Ru    0.00015   -0.05196    0.31011
 33 O    -0.84454    0.00212    0.01305
 34 O     0.84460    0.00187    0.01385
 35 O    -0.00028   -0.03960   -0.24293
 36 O    -0.00607   -0.12085   -0.00417
 37 Ru    0.03015    0.10667    0.21558
 38 Ru   -0.00170    0.01773    0.01168
 39 O    -0.00130   -0.00877    0.01318
 40 O    -0.00102   -0.00204    0.00787
 41 O     0.00097   -0.00570   -0.01622
 42 O    -0.00100    0.06641    0.00671
 43 Ru    0.02338    0.29065   -0.14080
 44 Ru   -0.00320   -0.12603   -1.39021
 45 O     0.25758    0.63251    0.46358
 46 O    -0.27333    0.66443    0.41621
 47 O     0.00397   -0.06709    0.07413
 48 O    -0.00009    0.02331    1.96925
 49 Ru   -0.00208   -0.01310   -2.37180
 50 Ru    0.00001    0.00754    1.50532
 51 O    -1.21074    0.00117   -0.59545
 52 O     1.21163    0.00117   -0.59558
 53 O    -0.00001    0.02143   -0.23580
 54 O     0.00001    0.01021    0.37501
 55 Ru    0.00083   -0.01458   -0.20812
 56 Ru   -0.00038    0.00104    0.30726
 57 O    -0.86079   -0.01355    0.02274
 58 O     0.86016   -0.01349    0.02034
 59 O    -0.00027    0.01603   -0.21868
 60 O    -0.00902    0.08747   -0.07754
 61 Ru    0.01116    0.16016    0.06619
 62 Ru   -0.00081   -0.01278    0.03380
 63 O     0.01147    0.00227    0.00922
 64 O    -0.01524    0.00112    0.00825
 65 O    -0.00037    0.02462    0.01830
 66 O    -0.00092   -0.07966    0.00506
 67 Ru   -0.00602    0.04746   -0.11889
 68 Ru   -0.01492    0.17646   -0.12523
 69 O    -0.20091   -0.25529    0.29438
 70 O     0.21081   -0.25545    0.29462
 71 O     0.00532    0.05944    0.11356
 72 O     0.35683   -0.33404    2.82971
 73 N     0.07436    0.80399   -4.16113
 74 O     0.38481    2.08489   -0.23010
 75 N    -0.41204   -2.08211    0.38505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.453573    1.403035   24.072108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220783    1.465820   22.962807    ( 0.0000,  0.0000,  0.0000)
  74 O      2.737417    2.672661   26.832083    ( 0.0000,  0.0000,  0.0000)
  75 N      2.536824    1.561023   26.974871    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:12:41  -2.61   +inf  -539.264607    4      1      
iter:   2  15:17:01  -2.23  -2.18  -548.391609    34     1      
iter:   3  15:21:21  -1.49  -1.67  -592.118821    38     1      
iter:   4  15:25:41  -1.92  -1.27  -541.185549    33     1      
iter:   5  15:30:01  -2.31  -1.95  -539.864937    4      1      
iter:   6  15:34:21  -2.93  -2.28  -539.501605    4      1      
iter:   7  15:38:41  -2.64  -2.48  -538.724479    37     1      
iter:   8  15:43:01  -2.90  -2.17  -538.970071    37     1      
iter:   9  15:47:20  -3.82  -2.65  -538.782992    4      1      
iter:  10  15:51:40  -3.82  -2.50  -538.940176    3      1      
iter:  11  15:55:58  -4.25  -2.54  -538.842246    3      1      
iter:  12  16:00:17  -4.42  -2.67  -538.679670    3      1      
iter:  13  16:04:35  -2.46  -2.69  -543.971879    37     1      
iter:  14  16:08:53  -2.63  -2.03  -538.446212    36     1      
iter:  15  16:13:12  -3.60  -2.76  -538.328464    3      1      
iter:  16  16:17:30  -3.94  -3.19  -538.306670    2      1      
iter:  17  16:21:48  -4.63  -3.36  -538.294548    3      1      
iter:  18  16:26:06  -4.76  -3.15  -538.306746    3      1      
iter:  19  16:30:24  -4.72  -3.48  -538.329970    3      1      
iter:  20  16:34:42  -5.21  -3.23  -538.306659    3      1      
iter:  21  16:39:00  -5.21  -3.74  -538.303843    2      1      
iter:  22  16:43:18  -5.44  -3.90  -538.305835    2      1      
iter:  23  16:47:35  -5.71  -3.72  -538.301451    2      1      
iter:  24  16:51:52  -5.53  -3.38  -538.301767    2      1      
iter:  25  16:56:08  -6.26  -3.98  -538.302990    2      1      
iter:  26  17:00:24  -6.27  -4.21  -538.303279    2      1      
iter:  27  17:04:42  -6.34  -4.19  -538.301636    2      1      
iter:  28  17:09:00  -6.68  -4.17  -538.302050    2      1      
iter:  29  17:13:17  -6.91  -4.33  -538.302354    2      1      
iter:  30  17:17:34  -6.74  -4.43  -538.302730    2      1      
iter:  31  17:21:51  -7.10  -4.60  -538.302518    2      1      
iter:  32  17:26:08  -7.33  -4.34  -538.303342    2      1      
iter:  33  17:30:26  -7.53  -4.59  -538.303205    2      1      

Converged after 33 iterations.

Dipole moment: (-54.588990, -39.028204, 1.088240) |e|*Ang

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

Kinetic:       +343.360830
Potential:     -510.617623
External:        +0.000000
XC:            -387.137774
Entropy (-ST):   -2.029951
Local:          +17.106339
--------------------------
Free energy:   -539.318180
Extrapolated:  -538.303205

Fermi level: -4.86882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.89779    0.12709
  0   346     -4.85223    0.10191
  0   347     -4.84400    0.09739
  0   348     -4.83455    0.09226

  1   345     -4.92644    0.28453
  1   346     -4.90989    0.26722
  1   347     -4.84388    0.19465
  1   348     -4.80776    0.15640



Forces in eV/Ang:
  0 O    -0.00194   -0.01321    1.97599
  1 Ru    0.00329   -0.01433   -2.34856
  2 Ru   -0.00008   -0.01103    1.49232
  3 O    -1.15466    0.00541   -0.57458
  4 O     1.15324    0.00530   -0.57425
  5 O    -0.00224   -0.02522   -0.18886
  6 O     0.00045   -0.02104    0.37758
  7 Ru    0.00033   -0.02059   -0.17724
  8 Ru    0.00517    0.01365    0.21811
  9 O    -0.79635   -0.00257    0.08308
 10 O     0.79643   -0.00248    0.08396
 11 O    -0.00152   -0.00928   -0.22173
 12 O    -0.00130    0.07762    0.03015
 13 Ru    0.04589   -0.37477    0.07094
 14 Ru    0.00051   -0.00160   -0.00887
 15 O     0.00542    0.01404    0.00394
 16 O    -0.00808    0.00424   -0.00334
 17 O     0.03802    0.25658    0.26691
 18 O    -0.00021    0.03977    0.03040
 19 Ru    0.02998   -0.26455   -0.18555
 20 Ru   -0.48585   -0.76028    0.57332
 21 O     0.38218   -0.37845    0.12236
 22 O    -0.39048   -0.41968    0.03863
 23 O     0.00780    0.00635    0.40453
 24 O    -0.00003   -0.00509    1.95060
 25 Ru    0.00357    0.02697   -2.38150
 26 Ru    0.00002    0.00269    1.52655
 27 O    -1.21130   -0.00643   -0.60124
 28 O     1.20982   -0.00629   -0.60079
 29 O    -0.00030    0.00612   -0.23910
 30 O     0.00006    0.00507    0.36569
 31 Ru    0.00023    0.04523   -0.20038
 32 Ru    0.00013   -0.05207    0.30971
 33 O    -0.84471    0.00215    0.01292
 34 O     0.84481    0.00184    0.01386
 35 O    -0.00017   -0.03949   -0.24326
 36 O    -0.00689   -0.12085   -0.00329
 37 Ru    0.03402    0.10147    0.22411
 38 Ru   -0.00195    0.01771    0.01366
 39 O    -0.00278   -0.00939    0.01467
 40 O    -0.00005   -0.00152    0.00865
 41 O     0.00188   -0.00550   -0.01612
 42 O    -0.00167    0.06692    0.00623
 43 Ru    0.03078    0.29506   -0.13481
 44 Ru   -0.00658   -0.12591   -1.39257
 45 O     0.25185    0.61742    0.48154
 46 O    -0.26880    0.66429    0.42205
 47 O     0.00441   -0.06590    0.07166
 48 O    -0.00012    0.02352    1.97134
 49 Ru   -0.00241   -0.01323   -2.37353
 50 Ru    0.00001    0.00785    1.50337
 51 O    -1.21035    0.00119   -0.59559
 52 O     1.21139    0.00118   -0.59575
 53 O    -0.00002    0.02157   -0.23688
 54 O     0.00001    0.01031    0.37466
 55 Ru    0.00086   -0.01452   -0.20758
 56 Ru   -0.00048    0.00127    0.30682
 57 O    -0.86103   -0.01360    0.02287
 58 O     0.86034   -0.01352    0.02010
 59 O    -0.00015    0.01585   -0.21899
 60 O    -0.01048    0.08960   -0.07755
 61 Ru    0.01286    0.16151    0.07003
 62 Ru   -0.00104   -0.01257    0.03530
 63 O     0.01015    0.00231    0.00971
 64 O    -0.01505    0.00099    0.00861
 65 O    -0.00015    0.02507    0.02009
 66 O    -0.00153   -0.08109    0.00482
 67 Ru   -0.00701    0.04739   -0.10945
 68 Ru   -0.01827    0.18196   -0.11942
 69 O    -0.20051   -0.25560    0.29618
 70 O     0.21084   -0.25469    0.29539
 71 O     0.00618    0.05805    0.11438
 72 O     0.41498   -0.37256    3.18372
 73 N     0.01537    0.88311   -4.66893
 74 O     0.19789    1.04128   -0.09733
 75 N    -0.21227   -0.98170    0.16920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.459071    1.405438   24.074429    ( 0.0000,  0.0000,  0.0000)
  73 N      3.206460    1.457352   22.973420    ( 0.0000,  0.0000,  0.0000)
  74 O      2.735113    2.659804   26.832907    ( 0.0000,  0.0000,  0.0000)
  75 N      2.535328    1.541002   26.971565    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:40:37  -2.52   +inf  -538.969016    4      1      
iter:   2  17:44:56  -2.01  -2.11  -563.070945    36     1      
iter:   3  17:49:16  -1.44  -1.46  -585.639373    36     1      
iter:   4  17:53:35  -1.94  -1.29  -541.088662    4      1      
iter:   5  17:57:55  -2.30  -1.95  -539.869486    3      1      
iter:   6  18:02:14  -2.95  -2.27  -539.446010    4      1      
iter:   7  18:06:34  -2.68  -2.39  -538.666287    35     1      
iter:   8  18:10:54  -2.96  -2.14  -538.840634    36     1      
iter:   9  18:15:14  -3.91  -2.63  -538.635828    3      1      
iter:  10  18:19:34  -3.89  -2.60  -538.792141    3      1      
iter:  11  18:23:52  -4.39  -2.64  -538.699234    3      1      
iter:  12  18:28:10  -4.60  -2.68  -538.581518    3      1      
iter:  13  18:32:29  -2.54  -2.70  -543.410369    34     1      
iter:  14  18:36:47  -2.67  -2.02  -538.287362    36     1      
iter:  15  18:41:06  -3.57  -3.04  -538.275134    2      1      
iter:  16  18:45:24  -3.95  -3.16  -538.269821    2      1      
iter:  17  18:49:51  -4.47  -3.28  -538.257049    2      1      
iter:  18  18:54:10  -4.44  -3.35  -538.275736    3      1      
iter:  19  18:58:29  -4.75  -3.23  -538.262662    2      1      
iter:  20  19:02:48  -5.26  -3.51  -538.262850    2      1      
iter:  21  19:07:07  -5.32  -3.39  -538.257005    2      1      
iter:  22  19:11:25  -5.58  -3.77  -538.260279    2      1      
iter:  23  19:15:41  -5.63  -3.59  -538.255775    2      1      
iter:  24  19:19:57  -5.71  -4.03  -538.256476    2      1      
iter:  25  19:24:13  -5.94  -3.91  -538.253827    2      1      
iter:  26  19:28:29  -6.42  -3.97  -538.255143    2      1      
iter:  27  19:32:45  -6.60  -4.14  -538.255264    2      1      
iter:  28  19:37:02  -7.14  -4.34  -538.254879    2      1      
iter:  29  19:41:18  -7.18  -4.35  -538.254994    2      1      
iter:  30  19:45:34  -7.03  -4.42  -538.255299    2      1      
iter:  31  19:49:50  -7.13  -4.63  -538.255527    2      1      
iter:  32  19:54:07  -7.49  -4.69  -538.255021    2      1      

Converged after 32 iterations.

Dipole moment: (-54.586874, -39.041584, 1.061939) |e|*Ang

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

Kinetic:       +342.797506
Potential:     -510.160705
External:        +0.000000
XC:            -386.986982
Entropy (-ST):   -2.032335
Local:          +17.111328
--------------------------
Free energy:   -539.271188
Extrapolated:  -538.255021

Fermi level: -4.89303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.92152    0.12683
  0   346     -4.87595    0.10165
  0   347     -4.86883    0.09773
  0   348     -4.85862    0.09218

  1   345     -4.95024    0.28411
  1   346     -4.93403    0.26715
  1   347     -4.86738    0.19388
  1   348     -4.83226    0.15670



Forces in eV/Ang:
  0 O    -0.00227   -0.01346    1.97465
  1 Ru    0.00388   -0.01427   -2.35205
  2 Ru   -0.00008   -0.01116    1.49231
  3 O    -1.15425    0.00529   -0.57535
  4 O     1.15257    0.00516   -0.57497
  5 O    -0.00264   -0.02528   -0.18619
  6 O     0.00051   -0.02103    0.37615
  7 Ru    0.00032   -0.02071   -0.17873
  8 Ru    0.00604    0.01303    0.21665
  9 O    -0.79556   -0.00256    0.08323
 10 O     0.79569   -0.00249    0.08431
 11 O    -0.00163   -0.00934   -0.22047
 12 O    -0.00162    0.07899    0.02812
 13 Ru    0.05371   -0.37974    0.07184
 14 Ru    0.00033   -0.00190   -0.01080
 15 O     0.00528    0.01457    0.00360
 16 O    -0.00853    0.00272   -0.00478
 17 O     0.04749    0.27720    0.26320
 18 O    -0.00029    0.04066    0.02794
 19 Ru    0.03344   -0.26423   -0.19779
 20 Ru   -0.59953   -0.82495    0.67272
 21 O     0.38173   -0.37146    0.13159
 22 O    -0.38863   -0.43093    0.02101
 23 O     0.00865    0.00510    0.40412
 24 O    -0.00002   -0.00483    1.94931
 25 Ru    0.00422    0.02701   -2.38485
 26 Ru    0.00003    0.00292    1.52644
 27 O    -1.21088   -0.00635   -0.60206
 28 O     1.20913   -0.00618   -0.60152
 29 O    -0.00033    0.00644   -0.23674
 30 O     0.00009    0.00502    0.36422
 31 Ru    0.00020    0.04516   -0.20188
 32 Ru    0.00010   -0.05175    0.30798
 33 O    -0.84382    0.00221    0.01321
 34 O     0.84395    0.00182    0.01435
 35 O    -0.00004   -0.03926   -0.24200
 36 O    -0.00789   -0.12019   -0.00648
 37 Ru    0.03890    0.09470    0.22803
 38 Ru   -0.00229    0.01821    0.01119
 39 O    -0.00263   -0.01004    0.01467
 40 O    -0.00091   -0.00060    0.00776
 41 O     0.00287   -0.00468   -0.01883
 42 O    -0.00222    0.06756    0.00471
 43 Ru    0.03707    0.29979   -0.14442
 44 Ru   -0.01109   -0.12663   -1.39367
 45 O     0.24249    0.59432    0.50575
 46 O    -0.26342    0.66417    0.42710
 47 O     0.00484   -0.06456    0.06697
 48 O    -0.00015    0.02344    1.97012
 49 Ru   -0.00284   -0.01331   -2.37694
 50 Ru    0.00002    0.00776    1.50336
 51 O    -1.20968    0.00122   -0.59639
 52 O     1.21092    0.00120   -0.59659
 53 O    -0.00000    0.02141   -0.23463
 54 O     0.00003    0.01039    0.37316
 55 Ru    0.00088   -0.01438   -0.20883
 56 Ru   -0.00063    0.00125    0.30524
 57 O    -0.86031   -0.01366    0.02347
 58 O     0.85957   -0.01354    0.02025
 59 O    -0.00002    0.01563   -0.21778
 60 O    -0.01231    0.09092   -0.08196
 61 Ru    0.01507    0.16349    0.06876
 62 Ru   -0.00132   -0.01257    0.03249
 63 O     0.00989    0.00247    0.00863
 64 O    -0.01625    0.00089    0.00733
 65 O    -0.00002    0.02548    0.01958
 66 O    -0.00202   -0.08288    0.00378
 67 Ru   -0.00803    0.04832   -0.11591
 68 Ru   -0.02293    0.18767   -0.11557
 69 O    -0.19800   -0.25622    0.29662
 70 O     0.20921   -0.25386    0.29459
 71 O     0.00700    0.05616    0.11214
 72 O     0.52694   -0.38911    3.63813
 73 N    -0.01237    1.04247   -5.19708
 74 O     0.09622    0.44894   -0.03079
 75 N    -0.08128   -0.44943    0.09502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.464318    1.407709   24.076452    ( 0.0000,  0.0000,  0.0000)
  73 N      3.192452    1.448691   22.984044    ( 0.0000,  0.0000,  0.0000)
  74 O      2.732858    2.647237   26.833735    ( 0.0000,  0.0000,  0.0000)
  75 N      2.533871    1.521940   26.968196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:04:16  -2.59   +inf  -538.416709    4      1      
iter:   2  20:08:36  -2.49  -2.31  -542.562524    34     1      
iter:   3  20:12:55  -2.06  -1.78  -554.318332    36     1      
iter:   4  20:17:15  -2.36  -1.53  -539.139259    4      1      
iter:   5  20:21:35  -2.78  -2.18  -538.790313    3      1      
iter:   6  20:25:55  -3.53  -2.42  -538.490797    4      1      
iter:   7  20:30:16  -2.64  -2.70  -542.635267    33     1      
iter:   8  20:34:35  -2.75  -1.89  -538.288751    37     1      
iter:   9  20:38:53  -3.84  -2.73  -538.190983    3      1      
iter:  10  20:43:12  -3.98  -3.14  -538.221948    3      1      
iter:  11  20:47:30  -4.72  -3.33  -538.186812    3      1      
iter:  12  20:51:49  -4.73  -3.03  -538.201540    3      1      
iter:  13  20:56:07  -4.72  -3.74  -538.209266    2      1      
iter:  14  21:00:25  -5.23  -3.45  -538.201585    2      1      
iter:  15  21:04:44  -5.53  -3.88  -538.203894    2      1      
iter:  16  21:09:02  -5.72  -3.63  -538.203111    2      1      
iter:  17  21:13:21  -5.67  -3.85  -538.201480    2      1      
iter:  18  21:17:39  -5.69  -3.99  -538.199769    2      1      
iter:  19  21:21:58  -5.95  -4.13  -538.200890    2      1      
iter:  20  21:26:17  -6.14  -4.36  -538.199112    1      1      
iter:  21  21:30:35  -6.58  -4.10  -538.201471    2      1      
iter:  22  21:34:53  -6.67  -3.96  -538.199086    2      1      
iter:  23  21:39:09  -6.88  -4.19  -538.200055    2      1      
iter:  24  21:43:25  -6.94  -4.70  -538.199840    2      1      
iter:  25  21:47:41  -7.11  -4.77  -538.199598    2      1      
iter:  26  21:51:57  -7.39  -4.42  -538.200125    2      1      
iter:  27  21:56:16  -7.51  -4.76  -538.200004    2      1      

Converged after 27 iterations.

Dipole moment: (-54.584988, -39.055593, 1.037144) |e|*Ang

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

Kinetic:       +342.317324
Potential:     -509.758726
External:        +0.000000
XC:            -386.854961
Entropy (-ST):   -2.033395
Local:          +17.113056
--------------------------
Free energy:   -539.216701
Extrapolated:  -538.200004

Fermi level: -4.91469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.94307    0.12678
  0   346     -4.89796    0.10184
  0   347     -4.89057    0.09778
  0   348     -4.88048    0.09229

  1   345     -4.97203    0.28425
  1   346     -4.95572    0.26719
  1   347     -4.88935    0.19422
  1   348     -4.85401    0.15680



Forces in eV/Ang:
  0 O    -0.00264   -0.01361    1.97678
  1 Ru    0.00447   -0.01390   -2.35197
  2 Ru   -0.00008   -0.01118    1.49266
  3 O    -1.15603    0.00525   -0.57455
  4 O     1.15410    0.00512   -0.57411
  5 O    -0.00302   -0.02526   -0.18705
  6 O     0.00056   -0.02102    0.37693
  7 Ru    0.00029   -0.02059   -0.17849
  8 Ru    0.00692    0.01253    0.21621
  9 O    -0.79621   -0.00255    0.08301
 10 O     0.79639   -0.00254    0.08424
 11 O    -0.00179   -0.00929   -0.22158
 12 O    -0.00175    0.08040    0.03112
 13 Ru    0.06147   -0.38383    0.07556
 14 Ru    0.00027   -0.00170   -0.00923
 15 O     0.00327    0.01523    0.00494
 16 O    -0.00709    0.00138   -0.00478
 17 O     0.05364    0.29719    0.25020
 18 O     0.00015    0.04151    0.02800
 19 Ru    0.03640   -0.26273   -0.19713
 20 Ru   -0.70309   -0.88379    0.76560
 21 O     0.37978   -0.36526    0.14617
 22 O    -0.38536   -0.44104    0.00934
 23 O     0.00831    0.00407    0.40722
 24 O    -0.00001   -0.00475    1.95163
 25 Ru    0.00487    0.02688   -2.38473
 26 Ru    0.00005    0.00295    1.52666
 27 O    -1.21261   -0.00630   -0.60125
 28 O     1.21059   -0.00609   -0.60061
 29 O    -0.00037    0.00660   -0.23812
 30 O     0.00013    0.00497    0.36510
 31 Ru    0.00015    0.04499   -0.20162
 32 Ru    0.00007   -0.05190    0.30747
 33 O    -0.84435    0.00230    0.01306
 34 O     0.84453    0.00184    0.01434
 35 O     0.00006   -0.03923   -0.24292
 36 O    -0.00884   -0.11972   -0.00475
 37 Ru    0.04341    0.08794    0.23468
 38 Ru   -0.00258    0.01799    0.01236
 39 O    -0.00470   -0.01063    0.01617
 40 O     0.00046    0.00026    0.00813
 41 O     0.00387   -0.00275   -0.02298
 42 O    -0.00260    0.06863    0.00477
 43 Ru    0.04305    0.30393   -0.14046
 44 Ru   -0.01564   -0.12812   -1.39504
 45 O     0.23141    0.57134    0.53535
 46 O    -0.25715    0.66345    0.43807
 47 O     0.00521   -0.06365    0.06588
 48 O    -0.00019    0.02347    1.97257
 49 Ru   -0.00327   -0.01353   -2.37668
 50 Ru    0.00003    0.00776    1.50362
 51 O    -1.21123    0.00118   -0.59557
 52 O     1.21267    0.00116   -0.59582
 53 O     0.00003    0.02139   -0.23617
 54 O     0.00007    0.01047    0.37401
 55 Ru    0.00086   -0.01436   -0.20843
 56 Ru   -0.00078    0.00147    0.30500
 57 O    -0.86088   -0.01374    0.02361
 58 O     0.86009   -0.01357    0.01993
 59 O     0.00009    0.01554   -0.21866
 60 O    -0.01414    0.09242   -0.08157
 61 Ru    0.01726    0.16459    0.07229
 62 Ru   -0.00154   -0.01227    0.03321
 63 O     0.00843    0.00248    0.00984
 64 O    -0.01621    0.00064    0.00832
 65 O    -0.00001    0.02519    0.01754
 66 O    -0.00235   -0.08493    0.00406
 67 Ru   -0.00909    0.04859   -0.11317
 68 Ru   -0.02756    0.19195   -0.11244
 69 O    -0.19557   -0.25716    0.29710
 70 O     0.20784   -0.25314    0.29390
 71 O     0.00778    0.05471    0.11393
 72 O     0.66714   -0.39178    4.11706
 73 N    -0.04967    1.06625   -5.80369
 74 O    -0.01738   -0.08518    0.04298
 75 N    -0.01941    0.03481    0.02072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.469638    1.410041   24.078203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.178331    1.438735   22.994208    ( 0.0000,  0.0000,  0.0000)
  74 O      2.730559    2.635385   26.834702    ( 0.0000,  0.0000,  0.0000)
  75 N      2.531815    1.502855   26.964508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:06:27  -2.55   +inf  -538.571872    4      1      
iter:   2  22:10:47  -2.34  -2.27  -543.853800    38     1      
iter:   3  22:15:06  -1.81  -1.81  -565.515584    38     1      
iter:   4  22:19:25  -2.18  -1.40  -540.493211    4      1      
iter:   5  22:23:45  -2.58  -2.00  -539.265623    4      1      
iter:   6  22:28:05  -3.23  -2.44  -539.019505    4      1      
iter:   7  22:32:25  -2.47  -2.54  -541.428636    34     1      
iter:   8  22:36:44  -2.68  -2.03  -538.467438    37     1      
iter:   9  22:41:03  -3.74  -2.71  -538.412217    3      1      
iter:  10  22:45:20  -3.56  -2.70  -538.601552    3      1      
iter:  11  22:49:39  -4.44  -2.67  -538.481223    3      1      
iter:  12  22:53:59  -4.46  -2.71  -538.305745    3      1      
iter:  13  22:58:17  -3.57  -2.74  -538.416871    4      1      
iter:  14  23:02:36  -3.51  -2.32  -538.364969    4      1      
iter:  15  23:06:54  -4.51  -2.75  -538.239507    3      1      
iter:  16  23:11:13  -4.62  -2.89  -538.152509    3      1      
iter:  17  23:15:32  -4.60  -3.40  -538.131509    3      1      
iter:  18  23:19:51  -5.49  -3.41  -538.140063    2      1      
iter:  19  23:24:11  -5.38  -3.66  -538.154464    3      1      
iter:  20  23:28:28  -5.32  -3.37  -538.140729    3      1      
iter:  21  23:32:46  -5.27  -3.29  -538.135378    2      1      
iter:  22  23:37:02  -5.55  -4.03  -538.135068    2      1      
iter:  23  23:41:18  -5.88  -3.94  -538.136488    2      1      
iter:  24  23:45:34  -6.03  -4.09  -538.136539    2      1      
iter:  25  23:49:51  -6.41  -4.21  -538.135380    2      1      
iter:  26  23:54:08  -6.85  -4.13  -538.135906    2      1      
iter:  27  23:58:25  -7.14  -4.26  -538.136925    2      1      
iter:  28  00:02:42  -7.15  -4.34  -538.135945    2      1      
iter:  29  00:06:59  -6.99  -4.38  -538.136274    2      1      
iter:  30  00:11:16  -6.97  -4.49  -538.136720    2      1      
iter:  31  00:15:33  -7.39  -4.51  -538.136674    2      1      
iter:  32  00:19:50  -7.93  -4.92  -538.136688    2      1      

Converged after 32 iterations.

Dipole moment: (-54.583217, -39.068753, 1.009339) |e|*Ang

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

Kinetic:       +341.721191
Potential:     -509.258889
External:        +0.000000
XC:            -386.691802
Entropy (-ST):   -2.034831
Local:          +17.110228
--------------------------
Free energy:   -539.154103
Extrapolated:  -538.136688

Fermi level: -4.93891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.96697    0.12660
  0   346     -4.92234    0.10193
  0   347     -4.91486    0.09782
  0   348     -4.90478    0.09233

  1   345     -4.99648    0.28448
  1   346     -4.97988    0.26713
  1   347     -4.91383    0.19450
  1   348     -4.87838    0.15695



Forces in eV/Ang:
  0 O    -0.00300   -0.01397    1.97807
  1 Ru    0.00505   -0.01339   -2.35140
  2 Ru   -0.00008   -0.01140    1.49285
  3 O    -1.15526    0.00523   -0.57362
  4 O     1.15308    0.00510   -0.57313
  5 O    -0.00339   -0.02538   -0.18676
  6 O     0.00063   -0.02103    0.37622
  7 Ru    0.00027   -0.02044   -0.17925
  8 Ru    0.00776    0.01179    0.21572
  9 O    -0.79611   -0.00256    0.08264
 10 O     0.79634   -0.00261    0.08405
 11 O    -0.00194   -0.00935   -0.22227
 12 O    -0.00196    0.08186    0.03111
 13 Ru    0.06955   -0.38648    0.08072
 14 Ru    0.00022   -0.00174   -0.00788
 15 O     0.00212    0.01549    0.00602
 16 O    -0.00643   -0.00049   -0.00513
 17 O     0.06148    0.31890    0.23461
 18 O     0.00049    0.04212    0.02754
 19 Ru    0.03908   -0.26082   -0.19557
 20 Ru   -0.80567   -0.94897    0.82358
 21 O     0.37913   -0.36019    0.15763
 22 O    -0.38143   -0.44983   -0.00530
 23 O     0.00769    0.00260    0.41011
 24 O     0.00000   -0.00474    1.95313
 25 Ru    0.00554    0.02646   -2.38391
 26 Ru    0.00006    0.00291    1.52660
 27 O    -1.21180   -0.00638   -0.60038
 28 O     1.20951   -0.00613   -0.59964
 29 O    -0.00041    0.00676   -0.23828
 30 O     0.00017    0.00496    0.36462
 31 Ru    0.00010    0.04458   -0.20244
 32 Ru    0.00004   -0.05181    0.30696
 33 O    -0.84413    0.00237    0.01282
 34 O     0.84435    0.00180    0.01424
 35 O     0.00016   -0.03898   -0.24340
 36 O    -0.00979   -0.11865   -0.00655
 37 Ru    0.04776    0.07846    0.24307
 38 Ru   -0.00288    0.01795    0.01294
 39 O    -0.00571   -0.01116    0.01751
 40 O     0.00086    0.00126    0.00828
 41 O     0.00487   -0.00073   -0.02358
 42 O    -0.00298    0.06988    0.00445
 43 Ru    0.04902    0.30763   -0.13650
 44 Ru   -0.02006   -0.12948   -1.39468
 45 O     0.22021    0.54682    0.56375
 46 O    -0.25024    0.66106    0.44855
 47 O     0.00533   -0.06242    0.06605
 48 O    -0.00023    0.02375    1.97417
 49 Ru   -0.00372   -0.01359   -2.37552
 50 Ru    0.00005    0.00804    1.50371
 51 O    -1.21024    0.00125   -0.59467
 52 O     1.21188    0.00122   -0.59496
 53 O     0.00005    0.02154   -0.23649
 54 O     0.00009    0.01055    0.37347
 55 Ru    0.00081   -0.01415   -0.20882
 56 Ru   -0.00092    0.00167    0.30478
 57 O    -0.86078   -0.01377    0.02377
 58 O     0.85997   -0.01354    0.01961
 59 O     0.00020    0.01531   -0.21911
 60 O    -0.01610    0.09364   -0.08458
 61 Ru    0.01943    0.16625    0.07584
 62 Ru   -0.00173   -0.01195    0.03345
 63 O     0.00747    0.00286    0.01054
 64 O    -0.01665    0.00070    0.00872
 65 O    -0.00016    0.02494    0.01947
 66 O    -0.00266   -0.08686    0.00425
 67 Ru   -0.01008    0.04960   -0.10917
 68 Ru   -0.03189    0.19761   -0.10769
 69 O    -0.19273   -0.25796    0.29704
 70 O     0.20614   -0.25186    0.29265
 71 O     0.00833    0.05316    0.11680
 72 O     0.79249   -0.37953    4.50125
 73 N    -0.08318    1.12678   -6.28395
 74 O    -0.10872   -0.65288    0.13702
 75 N     0.05702    0.61765   -0.04878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.475081    1.412311   24.080349    ( 0.0000,  0.0000,  0.0000)
  73 N      3.164084    1.428960   23.004387    ( 0.0000,  0.0000,  0.0000)
  74 O      2.728091    2.623202   26.835406    ( 0.0000,  0.0000,  0.0000)
  75 N      2.529949    1.482880   26.960839    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:30:03  -2.51   +inf  -538.889117    4      1      
iter:   2  00:34:21  -2.01  -2.10  -562.213328    30     1      
iter:   3  00:38:39  -1.41  -1.47  -590.898089    36     1      
iter:   4  00:42:57  -1.97  -1.28  -541.036734    4      1      
iter:   5  00:47:15  -2.33  -1.94  -539.744293    3      1      
iter:   6  00:51:33  -2.93  -2.25  -539.294027    4      1      
iter:   7  00:55:51  -2.72  -2.40  -538.381820    36     1      
iter:   8  01:00:09  -3.00  -2.19  -538.618320    34     1      
iter:   9  01:04:28  -4.04  -2.64  -538.483675    3      1      
iter:  10  01:08:46  -3.88  -2.64  -538.610987    3      1      
iter:  11  01:13:05  -4.51  -2.61  -538.543929    3      1      
iter:  12  01:17:24  -4.74  -2.66  -538.494412    3      1      
iter:  13  01:21:43  -3.16  -2.65  -539.398146    36     1      
iter:  14  01:26:01  -3.33  -2.15  -538.409135    37     1      
iter:  15  01:30:23  -4.01  -2.59  -538.189099    3      1      
iter:  16  01:34:41  -3.85  -2.84  -538.066834    3      1      
iter:  17  01:38:59  -4.26  -2.81  -538.098654    3      1      
iter:  18  01:43:18  -4.73  -3.16  -538.059450    3      1      
iter:  19  01:47:36  -4.87  -3.19  -538.079618    3      1      
iter:  20  01:51:54  -5.28  -3.39  -538.065231    3      1      
iter:  21  01:56:12  -5.34  -3.69  -538.077842    2      1      
iter:  22  02:00:30  -5.38  -3.34  -538.066006    2      1      
iter:  23  02:04:46  -5.44  -3.81  -538.066673    2      1      
iter:  24  02:09:01  -5.68  -3.98  -538.067774    2      1      
iter:  25  02:13:17  -6.09  -4.21  -538.067829    2      1      
iter:  26  02:17:33  -6.12  -4.30  -538.068534    2      1      
iter:  27  02:21:49  -6.39  -4.15  -538.065613    2      1      
iter:  28  02:26:05  -6.63  -3.89  -538.067099    2      1      
iter:  29  02:30:21  -6.69  -4.30  -538.067563    2      1      
iter:  30  02:34:36  -7.06  -4.54  -538.066894    2      1      
iter:  31  02:38:52  -7.39  -4.34  -538.066910    2      1      
iter:  32  02:43:08  -7.70  -4.36  -538.067040    2      1      

Converged after 32 iterations.

Dipole moment: (-54.582061, -39.080191, 0.978467) |e|*Ang

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

Kinetic:       +340.987488
Potential:     -508.650852
External:        +0.000000
XC:            -386.491625
Entropy (-ST):   -2.037869
Local:          +17.106884
--------------------------
Free energy:   -539.085975
Extrapolated:  -538.067040

Fermi level: -4.96650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -4.99388    0.12623
  0   346     -4.94965    0.10177
  0   347     -4.94283    0.09802
  0   348     -4.93227    0.09228

  1   345     -5.02389    0.28429
  1   346     -5.00738    0.26702
  1   347     -4.94107    0.19411
  1   348     -4.90640    0.15738



Forces in eV/Ang:
  0 O    -0.00344   -0.01400    1.97585
  1 Ru    0.00565   -0.01291   -2.35468
  2 Ru   -0.00006   -0.01130    1.49473
  3 O    -1.15700    0.00516   -0.57386
  4 O     1.15456    0.00502   -0.57330
  5 O    -0.00380   -0.02525   -0.18752
  6 O     0.00069   -0.02098    0.37982
  7 Ru    0.00027   -0.02024   -0.17768
  8 Ru    0.00857    0.01131    0.21527
  9 O    -0.79790   -0.00243    0.08382
 10 O     0.79818   -0.00254    0.08541
 11 O    -0.00206   -0.00935   -0.22241
 12 O    -0.00221    0.08346    0.03273
 13 Ru    0.07831   -0.38668    0.08361
 14 Ru    0.00005   -0.00146   -0.00885
 15 O    -0.00005    0.01647    0.00549
 16 O    -0.00488   -0.00169   -0.00692
 17 O     0.06501    0.33896    0.20896
 18 O     0.00085    0.04345    0.02592
 19 Ru    0.04147   -0.25863   -0.20333
 20 Ru   -0.89754   -1.00346    0.88668
 21 O     0.37487   -0.35411    0.17005
 22 O    -0.37536   -0.45754   -0.01883
 23 O     0.00661    0.00171    0.40325
 24 O     0.00004   -0.00462    1.95105
 25 Ru    0.00624    0.02635   -2.38733
 26 Ru    0.00008    0.00292    1.52836
 27 O    -1.21352   -0.00629   -0.60060
 28 O     1.21093   -0.00601   -0.59973
 29 O    -0.00045    0.00693   -0.23952
 30 O     0.00021    0.00475    0.36819
 31 Ru    0.00008    0.04443   -0.20086
 32 Ru   -0.00001   -0.05186    0.30636
 33 O    -0.84579    0.00242    0.01412
 34 O     0.84605    0.00170    0.01570
 35 O     0.00027   -0.03903   -0.24340
 36 O    -0.01065   -0.11820   -0.00662
 37 Ru    0.05229    0.06768    0.24872
 38 Ru   -0.00328    0.01756    0.01135
 39 O    -0.00791   -0.01189    0.01724
 40 O     0.00231    0.00203    0.00704
 41 O     0.00593    0.00088   -0.02921
 42 O    -0.00349    0.07021    0.00364
 43 Ru    0.05489    0.31146   -0.13971
 44 Ru   -0.02460   -0.13085   -1.39408
 45 O     0.20507    0.52103    0.59461
 46 O    -0.24114    0.65787    0.46211
 47 O     0.00591   -0.06120    0.05637
 48 O    -0.00026    0.02359    1.97230
 49 Ru   -0.00418   -0.01394   -2.37872
 50 Ru    0.00006    0.00794    1.50547
 51 O    -1.21178    0.00121   -0.59490
 52 O     1.21362    0.00117   -0.59524
 53 O     0.00008    0.02137   -0.23788
 54 O     0.00012    0.01076    0.37708
 55 Ru    0.00075   -0.01425   -0.20722
 56 Ru   -0.00109    0.00181    0.30442
 57 O    -0.86251   -0.01390    0.02518
 58 O     0.86171   -0.01360    0.02058
 59 O     0.00033    0.01531   -0.21915
 60 O    -0.01808    0.09491   -0.08586
 61 Ru    0.02172    0.16741    0.07678
 62 Ru   -0.00197   -0.01157    0.03145
 63 O     0.00595    0.00274    0.00988
 64 O    -0.01659    0.00022    0.00784
 65 O    -0.00043    0.02504    0.01534
 66 O    -0.00312   -0.08869    0.00370
 67 Ru   -0.01077    0.05021   -0.11385
 68 Ru   -0.03630    0.20242   -0.10168
 69 O    -0.19274   -0.25934    0.29739
 70 O     0.20751   -0.25093    0.29206
 71 O     0.00928    0.05091    0.11002
 72 O     0.95007   -0.34786    4.80567
 73 N    -0.11560    1.20008   -6.65890
 74 O    -0.21176   -1.25651    0.20404
 75 N     0.17776    1.23406   -0.08256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.480520    1.414583   24.082489    ( 0.0000,  0.0000,  0.0000)
  73 N      3.149839    1.419181   23.014566    ( 0.0000,  0.0000,  0.0000)
  74 O      2.725626    2.611025   26.836115    ( 0.0000,  0.0000,  0.0000)
  75 N      2.528078    1.462920   26.957169    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:53:17  -2.56   +inf  -538.210518    4      1      
iter:   2  02:57:37  -2.53  -2.36  -541.137276    37     1      
iter:   3  03:01:55  -2.19  -2.00  -550.554109    36     1      
iter:   4  03:06:14  -2.44  -1.56  -539.548439    4      1      
iter:   5  03:10:32  -2.91  -2.14  -538.710752    3      1      
iter:   6  03:14:51  -3.53  -2.64  -538.414271    4      1      
iter:   7  03:19:09  -2.34  -2.68  -544.700809    35     1      
iter:   8  03:23:27  -2.27  -1.98  -537.983182    37     1      
iter:   9  03:27:45  -3.03  -3.03  -538.089328    3      1      
iter:  10  03:32:04  -3.97  -2.91  -537.997572    3      1      
iter:  11  03:36:22  -4.50  -2.78  -537.985710    3      1      
iter:  12  03:40:40  -4.29  -2.81  -538.023740    3      1      
iter:  13  03:44:57  -4.71  -3.22  -537.988858    3      1      
iter:  14  03:49:15  -4.90  -3.65  -537.994229    2      1      
iter:  15  03:53:33  -5.24  -3.77  -537.991796    2      1      
iter:  16  03:57:52  -5.54  -3.86  -537.996615    2      1      
iter:  17  04:02:12  -5.52  -3.68  -537.996095    2      1      
iter:  18  04:06:31  -5.83  -3.75  -537.994311    2      1      
iter:  19  04:10:47  -5.99  -4.25  -537.992972    2      1      
iter:  20  04:15:03  -6.16  -4.03  -537.993539    2      1      
iter:  21  04:19:19  -6.62  -4.52  -537.994531    2      1      
iter:  22  04:23:36  -6.74  -4.26  -537.993443    2      1      
iter:  23  04:27:52  -7.30  -4.64  -537.993026    2      1      
iter:  24  04:32:08  -7.32  -4.49  -537.993537    2      1      
iter:  25  04:36:24  -7.15  -4.64  -537.993518    2      1      
iter:  26  04:40:41  -6.92  -4.74  -537.993367    2      1      
iter:  27  04:44:57  -7.47  -4.75  -537.993403    2      1      

Converged after 27 iterations.

Dipole moment: (-54.579936, -39.090773, 0.947294) |e|*Ang

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

Kinetic:       +340.465058
Potential:     -508.245016
External:        +0.000000
XC:            -386.301237
Entropy (-ST):   -2.038975
Local:          +17.107279
--------------------------
Free energy:   -539.012891
Extrapolated:  -537.993403

Fermi level: -4.99406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.02091    0.12594
  0   346     -4.97718    0.10175
  0   347     -4.97054    0.09810
  0   348     -4.95982    0.09227

  1   345     -5.05181    0.28466
  1   346     -5.03490    0.26698
  1   347     -4.96852    0.19400
  1   348     -4.93443    0.15787



Forces in eV/Ang:
  0 O    -0.00378   -0.01419    1.98065
  1 Ru    0.00622   -0.01252   -2.35191
  2 Ru   -0.00005   -0.01132    1.49347
  3 O    -1.15582    0.00502   -0.57327
  4 O     1.15315    0.00488   -0.57268
  5 O    -0.00414   -0.02522   -0.18391
  6 O     0.00076   -0.02097    0.37704
  7 Ru    0.00029   -0.02015   -0.17838
  8 Ru    0.00929    0.01071    0.21500
  9 O    -0.79644   -0.00246    0.08316
 10 O     0.79674   -0.00260    0.08490
 11 O    -0.00219   -0.00932   -0.22167
 12 O    -0.00248    0.08479    0.03324
 13 Ru    0.08685   -0.38718    0.08781
 14 Ru   -0.00029   -0.00132   -0.00855
 15 O    -0.00142    0.01691    0.00565
 16 O    -0.00390   -0.00339   -0.00807
 17 O     0.07431    0.35787    0.18701
 18 O     0.00104    0.04453    0.02334
 19 Ru    0.04509   -0.25651   -0.20852
 20 Ru   -0.99358   -1.05833    0.88717
 21 O     0.37419   -0.35040    0.17837
 22 O    -0.36897   -0.46084   -0.03060
 23 O     0.00889    0.00008    0.40237
 24 O     0.00006   -0.00442    1.95604
 25 Ru    0.00692    0.02624   -2.38446
 26 Ru    0.00010    0.00302    1.52686
 27 O    -1.21230   -0.00614   -0.60005
 28 O     1.20943   -0.00580   -0.59907
 29 O    -0.00048    0.00718   -0.23645
 30 O     0.00024    0.00468    0.36548
 31 Ru    0.00008    0.04430   -0.20154
 32 Ru   -0.00006   -0.05170    0.30598
 33 O    -0.84422    0.00261    0.01362
 34 O     0.84450    0.00176    0.01532
 35 O     0.00039   -0.03873   -0.24243
 36 O    -0.01164   -0.11692   -0.00878
 37 Ru    0.05660    0.05793    0.25639
 38 Ru   -0.00363    0.01763    0.01078
 39 O    -0.00925   -0.01228    0.01769
 40 O     0.00319    0.00308    0.00642
 41 O     0.00709    0.00178   -0.03107
 42 O    -0.00405    0.07144    0.00121
 43 Ru    0.06138    0.31526   -0.14381
 44 Ru   -0.02825   -0.13049   -1.39982
 45 O     0.19442    0.49897    0.61459
 46 O    -0.23388    0.65414    0.46985
 47 O     0.00584   -0.05931    0.05409
 48 O    -0.00028    0.02352    1.97738
 49 Ru   -0.00461   -0.01419   -2.37585
 50 Ru    0.00008    0.00788    1.50401
 51 O    -1.21031    0.00117   -0.59443
 52 O     1.21235    0.00111   -0.59480
 53 O     0.00010    0.02127   -0.23483
 54 O     0.00012    0.01087    0.37436
 55 Ru    0.00062   -0.01425   -0.20754
 56 Ru   -0.00127    0.00181    0.30435
 57 O    -0.86093   -0.01402    0.02486
 58 O     0.86019   -0.01365    0.01980
 59 O     0.00043    0.01496   -0.21818
 60 O    -0.02018    0.09539   -0.08927
 61 Ru    0.02382    0.16880    0.07834
 62 Ru   -0.00219   -0.01160    0.03038
 63 O     0.00483    0.00294    0.00970
 64 O    -0.01676    0.00008    0.00732
 65 O    -0.00050    0.02455    0.01552
 66 O    -0.00365   -0.09080    0.00167
 67 Ru   -0.01165    0.05091   -0.11496
 68 Ru   -0.04000    0.20747   -0.09849
 69 O    -0.18879   -0.26056    0.29880
 70 O     0.20483   -0.24971    0.29223
 71 O     0.00970    0.04875    0.11012
 72 O     1.06456   -0.33068    5.03240
 73 N    -0.24250    1.22035   -6.91703
 74 O    -0.30664   -1.76057    0.23508
 75 N     0.24184    1.76126   -0.13884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.485738    1.416788   24.084595    ( 0.0000,  0.0000,  0.0000)
  73 N      3.135520    1.409277   23.024674    ( 0.0000,  0.0000,  0.0000)
  74 O      2.723246    2.599233   26.836879    ( 0.0000,  0.0000,  0.0000)
  75 N      2.525960    1.443085   26.953429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:55:06  -2.54   +inf  -538.419509    4      1      
iter:   2  04:59:26  -2.31  -2.24  -546.316784    38     1      
iter:   3  05:03:47  -1.62  -1.71  -581.150248    36     1      
iter:   4  05:08:05  -2.04  -1.31  -540.249751    4      1      
iter:   5  05:12:25  -2.44  -2.00  -539.188937    4      1      
iter:   6  05:16:43  -3.06  -2.36  -538.891844    4      1      
iter:   7  05:21:02  -2.60  -2.52  -539.557194    37     1      
iter:   8  05:25:21  -2.81  -2.06  -538.434146    37     1      
iter:   9  05:29:40  -3.91  -2.68  -538.305043    3      1      
iter:  10  05:33:58  -3.83  -2.65  -538.426534    3      1      
iter:  11  05:38:18  -4.56  -2.64  -538.348603    3      1      
iter:  12  05:42:37  -4.50  -2.69  -538.163902    3      1      
iter:  13  05:46:56  -3.11  -2.69  -539.443474    4      1      
iter:  14  05:51:16  -3.16  -2.15  -538.030166    4      1      
iter:  15  05:55:35  -4.28  -2.86  -537.942314    3      1      
iter:  16  05:59:55  -4.58  -3.14  -537.908409    3      1      
iter:  17  06:04:14  -4.70  -3.38  -537.957477    3      1      
iter:  18  06:08:34  -4.86  -3.11  -537.913473    3      1      
iter:  19  06:12:52  -5.47  -3.62  -537.907906    2      1      
iter:  20  06:17:10  -5.35  -3.53  -537.916980    2      1      
iter:  21  06:21:26  -5.70  -3.70  -537.914527    2      1      
iter:  22  06:25:44  -5.84  -3.92  -537.914172    2      1      
iter:  23  06:30:01  -6.05  -3.86  -537.912813    2      1      
iter:  24  06:34:18  -6.53  -4.36  -537.913654    2      1      
iter:  25  06:38:36  -6.58  -4.16  -537.911796    2      1      
iter:  26  06:42:53  -6.91  -4.24  -537.911756    2      1      
iter:  27  06:47:10  -6.97  -4.16  -537.912878    2      1      
iter:  28  06:51:27  -7.00  -4.48  -537.912567    2      1      
iter:  29  06:55:45  -7.16  -4.55  -537.912512    2      1      
iter:  30  07:00:03  -7.29  -4.45  -537.912783    2      1      
iter:  31  07:04:20  -7.77  -4.53  -537.912895    2      1      

Converged after 31 iterations.

Dipole moment: (-54.578945, -39.101188, 0.915117) |e|*Ang

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

Kinetic:       +339.597750
Potential:     -507.518720
External:        +0.000000
XC:            -386.075511
Entropy (-ST):   -2.041331
Local:          +17.104251
--------------------------
Free energy:   -538.933560
Extrapolated:  -537.912895

Fermi level: -5.02268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.04910    0.12570
  0   346     -5.00612    0.10193
  0   347     -4.99923    0.09814
  0   348     -4.98847    0.09229

  1   345     -5.08060    0.28484
  1   346     -5.06343    0.26689
  1   347     -4.99742    0.19430
  1   348     -4.96359    0.15842



Forces in eV/Ang:
  0 O    -0.00423   -0.01434    1.98112
  1 Ru    0.00677   -0.01190   -2.35542
  2 Ru   -0.00003   -0.01134    1.49311
  3 O    -1.15654    0.00495   -0.57390
  4 O     1.15363    0.00482   -0.57325
  5 O    -0.00447   -0.02516   -0.18501
  6 O     0.00081   -0.02096    0.37592
  7 Ru    0.00032   -0.01990   -0.17881
  8 Ru    0.00993    0.01010    0.21360
  9 O    -0.79722   -0.00245    0.08240
 10 O     0.79756   -0.00265    0.08432
 11 O    -0.00228   -0.00932   -0.22261
 12 O    -0.00278    0.08626    0.03596
 13 Ru    0.09577   -0.38576    0.09464
 14 Ru   -0.00045   -0.00115   -0.00693
 15 O    -0.00388    0.01744    0.00604
 16 O    -0.00191   -0.00515   -0.00900
 17 O     0.07644    0.37480    0.15538
 18 O     0.00149    0.04535    0.02300
 19 Ru    0.04674   -0.25392   -0.20281
 20 Ru   -1.06969   -1.09950    0.91292
 21 O     0.37005   -0.34461    0.19368
 22 O    -0.36077   -0.46475   -0.03865
 23 O     0.00612   -0.00094    0.40378
 24 O     0.00012   -0.00435    1.95674
 25 Ru    0.00763    0.02588   -2.38793
 26 Ru    0.00012    0.00300    1.52623
 27 O    -1.21299   -0.00609   -0.60071
 28 O     1.20982   -0.00571   -0.59960
 29 O    -0.00053    0.00734   -0.23812
 30 O     0.00029    0.00461    0.36448
 31 Ru    0.00009    0.04400   -0.20200
 32 Ru   -0.00011   -0.05160    0.30459
 33 O    -0.84491    0.00274    0.01298
 34 O     0.84522    0.00169    0.01482
 35 O     0.00047   -0.03851   -0.24305
 36 O    -0.01253   -0.11580   -0.00943
 37 Ru    0.06077    0.04671    0.26577
 38 Ru   -0.00405    0.01747    0.01128
 39 O    -0.01191   -0.01281    0.01830
 40 O     0.00529    0.00406    0.00600
 41 O     0.00836    0.00377   -0.03308
 42 O    -0.00443    0.07269    0.00123
 43 Ru    0.06617    0.31796   -0.13516
 44 Ru   -0.03224   -0.13237   -1.39701
 45 O     0.17894    0.47290    0.64642
 46 O    -0.22391    0.64950    0.48554
 47 O     0.00577   -0.05754    0.05493
 48 O    -0.00031    0.02355    1.97825
 49 Ru   -0.00508   -0.01444   -2.37909
 50 Ru    0.00009    0.00793    1.50345
 51 O    -1.21081    0.00115   -0.59508
 52 O     1.21304    0.00109   -0.59549
 53 O     0.00016    0.02125   -0.23664
 54 O     0.00015    0.01098    0.37334
 55 Ru    0.00046   -0.01424   -0.20763
 56 Ru   -0.00148    0.00183    0.30330
 57 O    -0.86162   -0.01409    0.02452
 58 O     0.86099   -0.01362    0.01901
 59 O     0.00052    0.01471   -0.21875
 60 O    -0.02223    0.09573   -0.09116
 61 Ru    0.02606    0.17029    0.08284
 62 Ru   -0.00235   -0.01137    0.03054
 63 O     0.00320    0.00315    0.00992
 64 O    -0.01648   -0.00015    0.00722
 65 O    -0.00080    0.02401    0.01549
 66 O    -0.00393   -0.09267    0.00216
 67 Ru   -0.01229    0.05181   -0.10685
 68 Ru   -0.04415    0.21135   -0.09062
 69 O    -0.18702   -0.26189    0.30087
 70 O     0.20473   -0.24818    0.29342
 71 O     0.00988    0.04644    0.11297
 72 O     1.20195   -0.28990    5.22158
 73 N    -0.29590    1.26809   -7.21721
 74 O    -0.38336   -2.31580    0.29352
 75 N     0.35495    2.34784   -0.17104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.490495    1.419415   24.085222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.122111    1.399346   23.034536    ( 0.0000,  0.0000,  0.0000)
  74 O      2.721483    2.586720   26.838921    ( 0.0000,  0.0000,  0.0000)
  75 N      2.523870    1.423924   26.949175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:14:30  -2.57   +inf  -538.087737    4      1      
iter:   2  07:18:50  -2.37  -2.31  -546.418945    35     1      
iter:   3  07:23:10  -1.75  -1.69  -569.170709    36     1      
iter:   4  07:27:28  -2.17  -1.37  -539.649273    4      1      
iter:   5  07:31:47  -2.54  -2.03  -538.776365    3      1      
iter:   6  07:36:05  -3.18  -2.44  -538.521838    4      1      
iter:   7  07:40:24  -2.65  -2.55  -540.282108    36     1      
iter:   8  07:44:43  -2.80  -2.04  -538.083211    37     1      
iter:   9  07:49:02  -3.87  -2.73  -538.006700    3      1      
iter:  10  07:53:20  -3.74  -2.75  -538.147385    3      1      
iter:  11  07:57:40  -4.50  -2.66  -538.008654    3      1      
iter:  12  08:01:58  -4.35  -2.78  -537.836309    3      1      
iter:  13  08:06:16  -4.97  -3.07  -537.860823    3      1      
iter:  14  08:10:35  -4.68  -3.15  -537.813241    3      1      
iter:  15  08:14:54  -5.04  -3.11  -537.828121    3      1      
iter:  16  08:19:12  -5.12  -3.57  -537.832317    2      1      
iter:  17  08:23:31  -5.22  -3.34  -537.825076    2      1      
iter:  18  08:27:49  -5.72  -3.72  -537.821984    2      1      
iter:  19  08:32:08  -5.50  -3.52  -537.826799    2      1      
iter:  20  08:36:26  -5.64  -3.99  -537.828106    2      1      
iter:  21  08:40:45  -5.94  -3.77  -537.825400    2      1      
iter:  22  08:45:01  -5.86  -4.25  -537.824855    2      1      
iter:  23  08:49:17  -6.56  -4.50  -537.825023    2      1      
iter:  24  08:53:33  -6.95  -4.41  -537.824703    2      1      
iter:  25  08:57:49  -6.88  -4.28  -537.824360    2      1      
iter:  26  09:02:05  -7.23  -4.42  -537.825565    2      1      
iter:  27  09:06:21  -7.21  -4.41  -537.824797    2      1      
iter:  28  09:10:37  -7.28  -4.73  -537.824467    2      1      
iter:  29  09:14:53  -7.38  -4.46  -537.825073    2      1      
iter:  30  09:19:09  -7.49  -4.96  -537.824730    2      1      

Converged after 30 iterations.

Dipole moment: (-54.577324, -39.114569, 0.890437) |e|*Ang

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

Kinetic:       +339.340217
Potential:     -507.307550
External:        +0.000000
XC:            -385.940835
Entropy (-ST):   -2.044185
Local:          +17.105530
--------------------------
Free energy:   -538.846822
Extrapolated:  -537.824730

Fermi level: -5.04512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.07080    0.12530
  0   346     -5.02843    0.10186
  0   347     -5.02208    0.09837
  0   348     -5.01085    0.09225

  1   345     -5.10311    0.28490
  1   346     -5.08577    0.26677
  1   347     -5.01958    0.19399
  1   348     -4.98689    0.15928



Forces in eV/Ang:
  0 O    -0.00461   -0.01492    1.98017
  1 Ru    0.00725   -0.01177   -2.35856
  2 Ru   -0.00000   -0.01183    1.49284
  3 O    -1.15641    0.00465   -0.57387
  4 O     1.15331    0.00453   -0.57317
  5 O    -0.00476   -0.02542   -0.18336
  6 O     0.00085   -0.02106    0.37540
  7 Ru    0.00035   -0.02000   -0.17991
  8 Ru    0.01046    0.00922    0.21187
  9 O    -0.79666   -0.00252    0.08233
 10 O     0.79701   -0.00277    0.08438
 11 O    -0.00238   -0.00942   -0.22238
 12 O    -0.00313    0.08748    0.03654
 13 Ru    0.10410   -0.38321    0.09898
 14 Ru   -0.00073   -0.00143   -0.00680
 15 O    -0.00524    0.01776    0.00641
 16 O    -0.00090   -0.00691   -0.00977
 17 O     0.07966    0.39088    0.12084
 18 O     0.00181    0.04617    0.02056
 19 Ru    0.04920   -0.25223   -0.21044
 20 Ru   -1.13729   -1.13904    0.90142
 21 O     0.36584   -0.33977    0.20419
 22 O    -0.35203   -0.46489   -0.04600
 23 O     0.00563   -0.00264    0.39972
 24 O     0.00017   -0.00381    1.95605
 25 Ru    0.00828    0.02551   -2.39042
 26 Ru    0.00014    0.00348    1.52560
 27 O    -1.21289   -0.00599   -0.60078
 28 O     1.20946   -0.00555   -0.59954
 29 O    -0.00058    0.00784   -0.23712
 30 O     0.00033    0.00455    0.36407
 31 Ru    0.00011    0.04368   -0.20298
 32 Ru   -0.00014   -0.05124    0.30275
 33 O    -0.84422    0.00288    0.01310
 34 O     0.84453    0.00165    0.01503
 35 O     0.00057   -0.03825   -0.24263
 36 O    -0.01341   -0.11461   -0.01201
 37 Ru    0.06446    0.03455    0.27289
 38 Ru   -0.00446    0.01772    0.01016
 39 O    -0.01324   -0.01317    0.01890
 40 O     0.00626    0.00503    0.00575
 41 O     0.00945    0.00516   -0.03570
 42 O    -0.00497    0.07396   -0.00069
 43 Ru    0.07133    0.32147   -0.14138
 44 Ru   -0.03554   -0.13240   -1.39982
 45 O     0.16493    0.44839    0.67137
 46 O    -0.21509    0.64295    0.49888
 47 O     0.00585   -0.05570    0.04883
 48 O    -0.00033    0.02352    1.97755
 49 Ru   -0.00547   -0.01417   -2.38195
 50 Ru    0.00011    0.00796    1.50304
 51 O    -1.21048    0.00133   -0.59516
 52 O     1.21290    0.00124   -0.59560
 53 O     0.00023    0.02119   -0.23574
 54 O     0.00017    0.01121    0.37268
 55 Ru    0.00027   -0.01387   -0.20836
 56 Ru   -0.00168    0.00193    0.30171
 57 O    -0.86091   -0.01410    0.02469
 58 O     0.86041   -0.01353    0.01879
 59 O     0.00061    0.01452   -0.21845
 60 O    -0.02429    0.09590   -0.09490
 61 Ru    0.02800    0.17209    0.08407
 62 Ru   -0.00252   -0.01121    0.02924
 63 O     0.00241    0.00343    0.01009
 64 O    -0.01684   -0.00028    0.00707
 65 O    -0.00120    0.02369    0.01469
 66 O    -0.00447   -0.09445    0.00063
 67 Ru   -0.01263    0.05321   -0.11195
 68 Ru   -0.04778    0.21545   -0.08641
 69 O    -0.18382   -0.26305    0.30112
 70 O     0.20309   -0.24647    0.29267
 71 O     0.01016    0.04446    0.10916
 72 O     1.38215   -0.24483    5.53724
 73 N    -0.46793    1.20877   -7.49826
 74 O    -0.46926   -2.74866    0.35630
 75 N     0.43011    2.78812   -0.22815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.496163    1.422482   24.088129    ( 0.0000,  0.0000,  0.0000)
  73 N      3.106760    1.387392   23.043663    ( 0.0000,  0.0000,  0.0000)
  74 O      2.719756    2.574998   26.842029    ( 0.0000,  0.0000,  0.0000)
  75 N      2.521469    1.401217   26.943304    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:29:19  -2.41   +inf  -538.667733    4      1      
iter:   2  09:33:39  -2.18  -2.17  -544.998807    38     1      
iter:   3  09:37:59  -1.67  -1.76  -573.424154    38     1      
iter:   4  09:42:19  -2.08  -1.35  -540.639803    4      1      
iter:   5  09:46:39  -2.42  -1.94  -539.258766    4      1      
iter:   6  09:50:58  -3.04  -2.24  -538.865393    4      1      
iter:   7  09:55:16  -2.53  -2.52  -539.430772    37     1      
iter:   8  09:59:35  -2.72  -2.05  -538.359242    37     1      
iter:   9  10:03:53  -3.78  -2.67  -538.307248    3      1      
iter:  10  10:08:11  -3.73  -2.68  -538.411646    3      1      
iter:  11  10:12:30  -4.67  -2.64  -538.326494    3      1      
iter:  12  10:16:48  -4.54  -2.68  -538.175431    3      1      
iter:  13  10:21:06  -2.86  -2.62  -539.765865    37     1      
iter:  14  10:25:24  -2.92  -2.04  -538.135919    34     1      
iter:  15  10:29:44  -3.57  -2.67  -538.199793    3      1      
iter:  16  10:34:04  -4.32  -2.67  -538.074679    3      1      
iter:  17  10:38:24  -4.85  -2.69  -538.047798    3      1      
iter:  18  10:42:44  -4.55  -2.70  -538.263603    3      1      
iter:  19  10:47:04  -2.76  -2.60  -540.777840    37     1      
iter:  20  10:51:24  -2.67  -2.08  -537.783853    37     1      
iter:  21  10:55:43  -3.22  -2.49  -537.977997    4      1      
iter:  22  11:00:01  -4.11  -2.68  -537.936090    3      1      
iter:  23  11:04:18  -4.52  -2.76  -537.766390    3      1      
iter:  24  11:08:36  -4.40  -2.98  -537.727758    3      1      
iter:  25  11:12:53  -4.84  -3.15  -537.805887    3      1      
iter:  26  11:17:11  -4.96  -2.93  -537.786310    3      1      
iter:  27  11:21:29  -4.88  -3.04  -537.726418    3      1      
iter:  28  11:25:47  -4.86  -3.16  -537.747454    3      1      
iter:  29  11:30:04  -5.44  -3.34  -537.738853    2      1      
iter:  30  11:34:21  -5.30  -3.64  -537.740132    2      1      
iter:  31  11:38:39  -5.44  -3.54  -537.742619    2      1      
iter:  32  11:42:56  -5.33  -3.50  -537.740641    2      1      
iter:  33  11:47:13  -5.70  -3.69  -537.740493    2      1      
iter:  34  11:51:30  -5.72  -3.79  -537.735260    2      1      
iter:  35  11:55:46  -5.88  -3.58  -537.737836    2      1      
iter:  36  12:00:03  -6.49  -4.12  -537.740118    2      1      
iter:  37  12:04:19  -6.44  -3.90  -537.738002    2      1      
iter:  38  12:08:35  -6.57  -4.21  -537.739127    2      1      
iter:  39  12:12:51  -6.53  -4.08  -537.737155    2      1      
iter:  40  12:17:08  -6.98  -4.02  -537.738192    2      1      
iter:  41  12:21:24  -7.10  -4.47  -537.738808    2      1      
iter:  42  12:25:41  -7.10  -4.29  -537.738540    2      1      
iter:  43  12:29:57  -7.07  -4.67  -537.738075    2      1      
iter:  44  12:34:14  -7.55  -4.49  -537.738241    2      1      

Converged after 44 iterations.

Dipole moment: (-54.576026, -39.119426, 0.844770) |e|*Ang

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

Kinetic:       +338.077289
Potential:     -506.318657
External:        +0.000000
XC:            -385.581299
Entropy (-ST):   -2.047084
Local:          +17.107969
--------------------------
Free energy:   -538.761783
Extrapolated:  -537.738241

Fermi level: -5.08573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.11060    0.12486
  0   346     -5.06909    0.10189
  0   347     -5.06266    0.09835
  0   348     -5.05136    0.09220

  1   345     -5.14427    0.28547
  1   346     -5.12624    0.26663
  1   347     -5.06029    0.19410
  1   348     -5.02862    0.16044



Forces in eV/Ang:
  0 O    -0.00503   -0.01415    1.98232
  1 Ru    0.00772   -0.00973   -2.35870
  2 Ru    0.00002   -0.01073    1.49176
  3 O    -1.15657    0.00505   -0.57290
  4 O     1.15329    0.00496   -0.57213
  5 O    -0.00505   -0.02459   -0.18128
  6 O     0.00089   -0.02077    0.37574
  7 Ru    0.00040   -0.01889   -0.17959
  8 Ru    0.01093    0.00919    0.21115
  9 O    -0.79638   -0.00219    0.08354
 10 O     0.79674   -0.00252    0.08573
 11 O    -0.00247   -0.00931   -0.22125
 12 O    -0.00338    0.08912    0.03920
 13 Ru    0.11307   -0.37669    0.10442
 14 Ru   -0.00110   -0.00098   -0.00641
 15 O    -0.00669    0.01857    0.00634
 16 O     0.00024   -0.00830   -0.01104
 17 O     0.08132    0.40748    0.07171
 18 O     0.00203    0.04783    0.01582
 19 Ru    0.05137   -0.24843   -0.20496
 20 Ru   -1.19926   -1.17688    0.88011
 21 O     0.36081   -0.33602    0.21461
 22 O    -0.34089   -0.46525   -0.05457
 23 O     0.00445   -0.00352    0.38619
 24 O     0.00023   -0.00482    1.95855
 25 Ru    0.00900    0.02485   -2.39170
 26 Ru    0.00017    0.00221    1.52414
 27 O    -1.21292   -0.00595   -0.59974
 28 O     1.20918   -0.00544   -0.59832
 29 O    -0.00065    0.00708   -0.23574
 30 O     0.00037    0.00396    0.36460
 31 Ru    0.00015    0.04325   -0.20289
 32 Ru   -0.00017   -0.05193    0.30211
 33 O    -0.84382    0.00300    0.01430
 34 O     0.84413    0.00153    0.01635
 35 O     0.00067   -0.03831   -0.24137
 36 O    -0.01415   -0.11320   -0.01316
 37 Ru    0.06769    0.01928    0.28091
 38 Ru   -0.00489    0.01746    0.00911
 39 O    -0.01481   -0.01347    0.01908
 40 O     0.00758    0.00598    0.00502
 41 O     0.01078    0.00682   -0.04012
 42 O    -0.00544    0.07475   -0.00441
 43 Ru    0.07653    0.32432   -0.13216
 44 Ru   -0.03908   -0.13302   -1.39904
 45 O     0.14622    0.42067    0.70050
 46 O    -0.20266    0.63620    0.51493
 47 O     0.00571   -0.05356    0.03862
 48 O    -0.00034    0.02367    1.98040
 49 Ru   -0.00590   -0.01553   -2.38161
 50 Ru    0.00013    0.00818    1.50130
 51 O    -1.21046    0.00079   -0.59434
 52 O     1.21307    0.00070   -0.59483
 53 O     0.00031    0.02131   -0.23420
 54 O     0.00019    0.01155    0.37386
 55 Ru   -0.00000   -0.01457   -0.20755
 56 Ru   -0.00195    0.00211    0.30182
 57 O    -0.86036   -0.01447    0.02606
 58 O     0.86006   -0.01378    0.01976
 59 O     0.00070    0.01444   -0.21723
 60 O    -0.02636    0.09559   -0.09699
 61 Ru    0.02995    0.17274    0.08623
 62 Ru   -0.00261   -0.01128    0.02777
 63 O     0.00164    0.00333    0.01048
 64 O    -0.01726   -0.00090    0.00709
 65 O    -0.00173    0.02306    0.01174
 66 O    -0.00494   -0.09641   -0.00299
 67 Ru   -0.01289    0.05370   -0.10429
 68 Ru   -0.05181    0.21998   -0.07663
 69 O    -0.18159   -0.26495    0.30400
 70 O     0.20253   -0.24484    0.29456
 71 O     0.01016    0.04128    0.10127
 72 O     1.41080   -0.19092    5.32623
 73 N    -0.41153    1.19023   -7.25969
 74 O    -0.59309   -3.41363    0.40125
 75 N     0.53391    3.48737   -0.27529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207434    1.575361   16.465238    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207378    0.028906   17.719909    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000049    1.569121   17.750277    ( 0.0000,  0.0000,  0.0000)
  15 O      1.242995   -0.000226   17.734312    ( 0.0000,  0.0000,  0.0000)
  16 O      5.171942   -0.000251   17.734658    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207563    1.551795   19.025356    ( 0.0000,  0.0000,  0.0000)
  18 O      0.001563    1.552274   19.696864    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.001979   -0.007430   21.029025    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208921    1.571704   21.144643    ( 0.0000,  0.0000,  0.0000)
  21 O      4.432263   -0.026885   20.962197    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986528   -0.027362   20.963274    ( 0.0000,  0.0000,  0.0000)
  23 O      0.001089    1.564448   22.111387    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207460    4.694811   16.463153    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207400    3.114142   17.738710    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000106    4.705998   17.754270    ( 0.0000,  0.0000,  0.0000)
  39 O      1.244967    3.137036   17.743895    ( 0.0000,  0.0000,  0.0000)
  40 O      5.170000    3.137005   17.744244    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207904    4.705141   18.968071    ( 0.0000,  0.0000,  0.0000)
  42 O      0.001531    4.704448   19.704176    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.001362    3.127609   21.010140    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.208947    4.712674   20.885161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.438057    3.137757   20.948343    ( 0.0000,  0.0000,  0.0000)
  46 O      1.979236    3.137865   20.948728    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000474    4.706783   22.134632    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207431    7.846193   16.456832    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207489    6.260735   17.690507    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000108    7.849658   17.751792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.240078    6.275298   17.734352    ( 0.0000,  0.0000,  0.0000)
  64 O      5.174953    6.275453   17.734771    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207579    7.849059   18.899032    ( 0.0000,  0.0000,  0.0000)
  66 O      0.001930    7.854908   19.706134    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.002024    6.279883   21.043887    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.209630    7.853760   20.770367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.431626    6.303030   20.956609    ( 0.0000,  0.0000,  0.0000)
  70 O      1.987929    6.303068   20.959027    ( 0.0000,  0.0000,  0.0000)
  71 O      0.001183    7.849663   22.144182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.506370    1.428141   24.095024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.085992    1.377233   23.045785    ( 0.0000,  0.0000,  0.0000)
  74 O      2.719774    2.552463   26.853494    ( 0.0000,  0.0000,  0.0000)
  75 N      2.522405    1.395124   26.922806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:44:24  -2.17   +inf  -538.668035    4      1      
iter:   2  12:48:43  -2.46  -2.53  -538.576809    36     1      
iter:   3  12:53:01  -2.55  -2.04  -543.205178    4      1      
iter:   4  12:57:19  -2.55  -1.76  -538.732750    3      1      
iter:   5  13:01:37  -3.03  -2.12  -538.154952    4      1      
iter:   6  13:05:56  -3.34  -2.40  -537.980519    3      1      
iter:   7  13:10:14  -3.83  -2.61  -537.838284    3      1      
iter:   8  13:14:32  -4.26  -2.98  -537.810260    2      1      
iter:   9  13:18:50  -4.72  -3.22  -537.833473    2      1      
iter:  10  13:23:08  -4.45  -3.13  -537.809945    3      1      
