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

User:   hao@node058.cluster
Date:   Thu May 27 02:18:10 2021
Arch:   x86_64
Pid:    5735
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: -3061146.792337

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: 88.95 MiB
  Calculator: 841.17 MiB
    Density: 19.23 MiB
      Arrays: 4.17 MiB
      Localized functions: 13.49 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.62 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.89 MiB
    Wavefunctions: 818.31 MiB
      Arrays psit_nG: 655.13 MiB
      Eigensolver: 159.14 MiB
      Projections: 2.18 MiB
      Projectors: 1.87 MiB

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

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 417
Bands to converge: occupied states only
Number of valence electrons: 688

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.322021    2.302999   23.995119    ( 0.0000,  0.0000,  0.0000)
  73 O      3.015102    3.805206   25.564264    ( 0.0000,  0.0000,  0.0000)
  74 N      3.233905    2.764242   25.059002    ( 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  02:23:11  +0.80   +inf  -648.702740    4      1      
iter:   2  02:27:02  -0.08  -1.02  -623.743013    37     1      
iter:   3  02:30:51  +0.17  -1.05  -1054.744528    35     1      
iter:   4  02:34:35  -0.32  -0.86  -659.320940    32     1      
iter:   5  02:38:26  -0.08  -1.04  -566.032776    36     1      
iter:   6  02:42:18  -0.73  -1.24  -536.734655    37     1      
iter:   7  02:46:08  -1.19  -1.44  -533.847813    4      1      
iter:   8  02:50:00  -1.59  -1.49  -534.190733    4      1      
iter:   9  02:53:51  -1.84  -1.50  -535.346425    3      1      
iter:  10  02:57:41  -1.76  -1.50  -540.389894    3      1      
iter:  11  03:01:31  -1.88  -1.44  -533.575742    5      1      
iter:  12  03:05:21  -1.66  -1.62  -535.013824    3      1      
iter:  13  03:09:13  -1.91  -1.73  -532.477343    4      1      
iter:  14  03:13:00  -2.18  -1.98  -532.741886    4      1      
iter:  15  03:16:53  -2.34  -2.02  -532.265382    4      1      
iter:  16  03:20:44  -2.83  -2.27  -532.368546    3      1      
iter:  17  03:24:34  -2.86  -2.23  -532.352541    3      1      
iter:  18  03:28:23  -3.38  -2.23  -532.173237    3      1      
iter:  19  03:32:13  -3.29  -2.39  -532.142383    3      1      
iter:  20  03:36:02  -3.19  -2.49  -532.155266    3      1      
iter:  21  03:39:53  -3.38  -2.51  -532.135404    3      1      
iter:  22  03:43:44  -3.66  -2.68  -532.149974    3      1      
iter:  23  03:47:35  -4.11  -2.74  -532.133460    3      1      
iter:  24  03:51:24  -4.08  -2.72  -532.140810    3      1      
iter:  25  03:55:14  -4.02  -2.89  -532.140702    3      1      
iter:  26  03:59:00  -4.24  -3.00  -532.136924    3      1      
iter:  27  04:02:51  -4.61  -3.01  -532.146087    3      1      
iter:  28  04:06:41  -4.65  -3.05  -532.140441    3      1      
iter:  29  04:10:31  -4.76  -3.22  -532.138814    3      1      
iter:  30  04:14:22  -4.95  -3.31  -532.139253    3      1      
iter:  31  04:18:13  -5.25  -3.54  -532.139875    2      1      
iter:  32  04:22:04  -5.44  -3.55  -532.136359    2      1      
iter:  33  04:25:53  -5.68  -3.54  -532.138211    2      1      
iter:  34  04:29:43  -5.62  -3.80  -532.137543    2      1      
iter:  35  04:33:35  -5.68  -3.85  -532.137135    3      1      
iter:  36  04:37:22  -5.95  -3.88  -532.137006    2      1      
iter:  37  04:41:12  -6.13  -3.98  -532.137448    2      1      
iter:  38  04:45:02  -6.20  -4.01  -532.136585    2      1      
iter:  39  04:48:52  -6.46  -3.94  -532.137427    2      1      
iter:  40  04:52:43  -6.54  -4.09  -532.137398    2      1      
iter:  41  04:56:33  -6.78  -4.14  -532.137268    2      1      
iter:  42  05:00:26  -6.71  -4.20  -532.137234    2      1      
iter:  43  05:04:16  -6.67  -4.23  -532.137598    2      1      
iter:  44  05:08:07  -6.90  -4.20  -532.137027    2      1      
iter:  45  05:11:58  -7.16  -4.26  -532.137463    2      1      
iter:  46  05:15:43  -7.41  -4.31  -532.137399    2      1      

Converged after 46 iterations.

Dipole moment: (-54.116035, -38.434486, 0.402740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +335.624401
Potential:     -499.604929
External:        +0.000000
XC:            -383.798608
Entropy (-ST):   -1.828848
Local:          +16.556161
--------------------------
Free energy:   -533.051823
Extrapolated:  -532.137399

Fermi level: -5.47826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.49157    0.11849
  0   343     -5.47796    0.11094
  0   344     -5.46643    0.10455
  0   345     -5.46352    0.10294

  1   342     -5.59734    0.34084
  1   343     -5.50840    0.25545
  1   344     -5.48529    0.23002
  1   345     -5.45394    0.19532



Forces in eV/Ang:
  0 O     0.00007   -0.01815    1.99472
  1 Ru   -0.00017   -0.00323   -2.37272
  2 Ru   -0.00003   -0.00878    1.48556
  3 O    -1.15771    0.00117   -0.57336
  4 O     1.15777    0.00118   -0.57337
  5 O     0.00005   -0.01799   -0.17594
  6 O    -0.00002   -0.01563    0.37661
  7 Ru    0.00005    0.00106   -0.12283
  8 Ru   -0.00012   -0.02295    0.16576
  9 O    -0.78866    0.00276    0.07139
 10 O     0.78867    0.00268    0.07134
 11 O    -0.00030   -0.01349   -0.08927
 12 O     0.00042    0.00078    0.03552
 13 Ru    0.00026   -0.13348    0.03548
 14 Ru    0.00031    0.00309   -0.02267
 15 O    -0.01400    0.00166    0.00927
 16 O     0.01385    0.00177    0.00887
 17 O    -0.00643   -0.01294    0.17936
 18 O    -0.00040    0.00549   -0.01412
 19 Ru   -0.00406    0.02624    0.13703
 20 Ru    0.02869    0.05178   -1.12555
 21 O    -0.17551    0.23852    0.21408
 22 O     0.17345    0.24034    0.22130
 23 O     0.01821   -0.00760   -0.15526
 24 O    -0.00001   -0.00294    1.97385
 25 Ru   -0.00007    0.01861   -2.40274
 26 Ru   -0.00001    0.00060    1.51086
 27 O    -1.21377   -0.00292   -0.59965
 28 O     1.21380   -0.00291   -0.59964
 29 O     0.00002    0.00716   -0.25076
 30 O     0.00001    0.00159    0.36857
 31 Ru    0.00008    0.01458   -0.15262
 32 Ru   -0.00007   -0.05307    0.19251
 33 O    -0.84964   -0.00226    0.02111
 34 O     0.84960   -0.00225    0.02105
 35 O    -0.00051   -0.01675   -0.13210
 36 O     0.00071   -0.03064   -0.01187
 37 Ru    0.00044    0.13949    0.01718
 38 Ru    0.00075   -0.00686   -0.01803
 39 O    -0.00709    0.00749    0.00084
 40 O     0.00681    0.00737    0.00064
 41 O    -0.00101    0.01353    0.04936
 42 O     0.00007   -0.00292   -0.01268
 43 Ru   -0.00773   -0.03469    0.08502
 44 Ru    0.00468    0.06278    0.05023
 45 O    -0.17320   -0.22714    0.16771
 46 O     0.17004   -0.22951    0.19089
 47 O     0.00209   -0.00019   -0.02709
 48 O     0.00002    0.02192    1.99273
 49 Ru    0.00009   -0.01545   -2.39212
 50 Ru   -0.00003    0.00806    1.48647
 51 O    -1.21366    0.00178   -0.59904
 52 O     1.21365    0.00177   -0.59906
 53 O     0.00007    0.01128   -0.20939
 54 O     0.00001    0.01345    0.37705
 55 Ru   -0.00008   -0.01425   -0.16497
 56 Ru   -0.00019    0.07091    0.17676
 57 O    -0.86460   -0.00377    0.04468
 58 O     0.86477   -0.00373    0.04480
 59 O    -0.00052    0.02443   -0.11102
 60 O     0.00069    0.03780   -0.04940
 61 Ru   -0.00027   -0.01380    0.01210
 62 Ru    0.00086   -0.00762   -0.01424
 63 O    -0.01079    0.00138   -0.00317
 64 O     0.01085    0.00146   -0.00307
 65 O     0.00016    0.00187    0.04617
 66 O     0.00112    0.02205   -0.00787
 67 Ru   -0.00116    0.01553    0.05578
 68 Ru    0.00042   -0.06983    0.06551
 69 O     0.03181   -0.00455   -0.01490
 70 O    -0.03281   -0.00454   -0.01438
 71 O     0.00042   -0.01087   -0.04702
 72 N     0.59035   -2.89683    1.01649
 73 O    -0.30622    1.70807    4.26665
 74 N    -0.35533    1.14766   -5.34912

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.320446    2.313773   24.004478    ( 0.0000,  0.0000,  0.0000)
  73 O      3.011888    3.808337   25.563785    ( 0.0000,  0.0000,  0.0000)
  74 N      3.229141    2.759680   25.052408    ( 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  05:31:43  -2.73   +inf  -532.356243    4      1      
iter:   2  05:35:32  -2.72  -2.46  -534.085681    4      1      
iter:   3  05:39:23  -2.94  -1.96  -533.196166    3      1      
iter:   4  05:43:14  -3.25  -2.10  -532.161007    3      1      
iter:   5  05:47:04  -3.57  -3.16  -532.148835    3      1      
iter:   6  05:50:53  -3.58  -2.97  -532.137636    3      1      
iter:   7  05:54:43  -3.94  -3.44  -532.135325    3      1      
iter:   8  05:58:32  -4.41  -3.17  -532.141670    3      1      
iter:   9  06:02:23  -4.40  -3.27  -532.134025    3      1      
iter:  10  06:06:13  -4.52  -3.29  -532.130494    3      1      
iter:  11  06:10:01  -4.40  -3.77  -532.128095    3      1      
iter:  12  06:13:50  -4.82  -3.59  -532.130822    3      1      
iter:  13  06:17:39  -5.39  -3.62  -532.128670    2      1      
iter:  14  06:21:28  -5.37  -3.95  -532.129041    3      1      
iter:  15  06:25:17  -5.47  -3.79  -532.128881    3      1      
iter:  16  06:29:05  -5.26  -3.58  -532.129031    2      1      
iter:  17  06:32:54  -5.70  -3.93  -532.128070    2      1      
iter:  18  06:36:44  -5.85  -4.21  -532.129024    2      1      
iter:  19  06:40:33  -6.07  -3.98  -532.128425    2      1      
iter:  20  06:44:19  -6.29  -4.31  -532.128457    2      1      
iter:  21  06:47:50  -6.28  -4.42  -532.128227    2      1      
iter:  22  06:51:20  -6.74  -4.28  -532.128508    2      1      
iter:  23  06:54:50  -7.05  -4.49  -532.127967    2      1      
iter:  24  06:58:21  -7.43  -4.36  -532.128307    2      1      

Converged after 24 iterations.

Dipole moment: (-54.112508, -38.455736, 0.389292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +337.153585
Potential:     -500.807322
External:        +0.000000
XC:            -384.156846
Entropy (-ST):   -1.827788
Local:          +16.596169
--------------------------
Free energy:   -533.042201
Extrapolated:  -532.128307

Fermi level: -5.48907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.50262    0.11863
  0   343     -5.48892    0.11103
  0   344     -5.47724    0.10455
  0   345     -5.47446    0.10301

  1   342     -5.60848    0.34110
  1   343     -5.51881    0.25502
  1   344     -5.49625    0.23020
  1   345     -5.46464    0.19521



Forces in eV/Ang:
  0 O     0.00007   -0.01840    1.99756
  1 Ru   -0.00016   -0.00458   -2.37084
  2 Ru   -0.00003   -0.00898    1.49352
  3 O    -1.15899    0.00074   -0.56767
  4 O     1.15904    0.00075   -0.56769
  5 O     0.00005   -0.01805   -0.17590
  6 O    -0.00002   -0.01561    0.37063
  7 Ru    0.00005    0.00041   -0.12739
  8 Ru   -0.00011   -0.02294    0.16178
  9 O    -0.78826    0.00268    0.06717
 10 O     0.78826    0.00260    0.06712
 11 O    -0.00031   -0.01338   -0.09013
 12 O     0.00041    0.00039    0.03565
 13 Ru    0.00032   -0.13337    0.03697
 14 Ru    0.00030    0.00296   -0.02183
 15 O    -0.01294    0.00187    0.01026
 16 O     0.01281    0.00197    0.00985
 17 O    -0.00615   -0.01666    0.17969
 18 O    -0.00043    0.00594   -0.01288
 19 Ru   -0.00376    0.02427    0.12813
 20 Ru    0.02749    0.05860   -1.13964
 21 O    -0.17352    0.23923    0.21438
 22 O     0.17160    0.24104    0.22134
 23 O     0.01778   -0.00672   -0.14276
 24 O    -0.00001   -0.00185    1.97642
 25 Ru   -0.00006    0.01964   -2.40064
 26 Ru   -0.00001    0.00182    1.51909
 27 O    -1.21510   -0.00257   -0.59400
 28 O     1.21513   -0.00256   -0.59400
 29 O     0.00002    0.00787   -0.25106
 30 O     0.00001    0.00182    0.36211
 31 Ru    0.00008    0.01515   -0.15708
 32 Ru   -0.00006   -0.05256    0.18819
 33 O    -0.84920   -0.00216    0.01692
 34 O     0.84916   -0.00216    0.01687
 35 O    -0.00050   -0.01676   -0.13290
 36 O     0.00069   -0.03076   -0.01242
 37 Ru    0.00047    0.14154    0.01800
 38 Ru    0.00073   -0.00656   -0.01713
 39 O    -0.00582    0.00737    0.00157
 40 O     0.00557    0.00726    0.00135
 41 O    -0.00094    0.01260    0.05144
 42 O     0.00002   -0.00273   -0.01128
 43 Ru   -0.00736   -0.03118    0.07839
 44 Ru    0.00436    0.06709    0.05019
 45 O    -0.17320   -0.22882    0.16914
 46 O     0.17039   -0.23145    0.19251
 47 O     0.00179   -0.00203   -0.02498
 48 O     0.00002    0.02112    1.99518
 49 Ru    0.00008   -0.01517   -2.39149
 50 Ru   -0.00003    0.00704    1.49480
 51 O    -1.21486    0.00187   -0.59327
 52 O     1.21485    0.00186   -0.59328
 53 O     0.00006    0.01069   -0.20964
 54 O     0.00001    0.01320    0.37038
 55 Ru   -0.00008   -0.01417   -0.16975
 56 Ru   -0.00018    0.07031    0.17226
 57 O    -0.86431   -0.00375    0.04054
 58 O     0.86447   -0.00371    0.04065
 59 O    -0.00051    0.02435   -0.11185
 60 O     0.00066    0.03769   -0.04991
 61 Ru   -0.00025   -0.01418    0.01320
 62 Ru    0.00083   -0.00795   -0.01348
 63 O    -0.00948    0.00135   -0.00228
 64 O     0.00956    0.00143   -0.00218
 65 O     0.00017    0.00205    0.04784
 66 O     0.00105    0.02149   -0.00612
 67 Ru   -0.00101    0.01450    0.05217
 68 Ru    0.00034   -0.07250    0.06512
 69 O     0.03318   -0.00516   -0.01815
 70 O    -0.03407   -0.00513   -0.01768
 71 O     0.00036   -0.01022   -0.04467
 72 N     0.76340   -3.83772   -0.80234
 73 O    -0.21686    1.18649    4.11932
 74 N    -0.57205    2.57903   -3.43016

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.320687    2.314583   24.000701    ( 0.0000,  0.0000,  0.0000)
  73 O      3.009445    3.808714   25.565192    ( 0.0000,  0.0000,  0.0000)
  74 N      3.223273    2.766462   25.056449    ( 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  07:08:08  -3.23   +inf  -532.180656    3      1      
iter:   2  07:12:00  -2.95  -2.67  -535.614021    3      1      
iter:   3  07:15:53  -3.18  -1.85  -532.140716    3      1      
iter:   4  07:19:43  -3.94  -3.22  -532.143941    3      1      
iter:   5  07:23:33  -4.10  -3.21  -532.135669    3      1      
iter:   6  07:27:24  -4.35  -3.49  -532.135641    3      1      
iter:   7  07:31:10  -4.83  -3.35  -532.137251    3      1      
iter:   8  07:34:58  -5.41  -3.59  -532.135938    3      1      
iter:   9  07:38:46  -5.33  -3.79  -532.133683    2      1      
iter:  10  07:42:35  -5.40  -3.44  -532.136760    3      1      
iter:  11  07:46:26  -5.34  -3.71  -532.135701    3      1      
iter:  12  07:50:18  -5.49  -3.96  -532.134507    3      1      
iter:  13  07:54:10  -5.48  -3.85  -532.134857    2      1      
iter:  14  07:58:02  -5.67  -3.94  -532.135097    2      1      
iter:  15  08:01:52  -5.95  -4.32  -532.134683    3      1      
iter:  16  08:05:40  -5.98  -4.26  -532.135215    2      1      
iter:  17  08:09:29  -6.67  -4.52  -532.134832    2      1      
iter:  18  08:13:21  -6.82  -4.60  -532.134826    2      1      
iter:  19  08:17:09  -7.16  -4.68  -532.135106    2      1      
iter:  20  08:20:41  -7.42  -4.52  -532.134992    2      1      

Converged after 20 iterations.

Dipole moment: (-54.115532, -38.445991, 0.404322) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +336.666724
Potential:     -500.448254
External:        +0.000000
XC:            -384.043645
Entropy (-ST):   -1.828072
Local:          +16.604219
--------------------------
Free energy:   -533.049028
Extrapolated:  -532.134992

Fermi level: -5.47565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.48908    0.11856
  0   343     -5.47537    0.11096
  0   344     -5.46405    0.10467
  0   345     -5.46124    0.10312

  1   342     -5.59510    0.34113
  1   343     -5.50540    0.25504
  1   344     -5.48281    0.23018
  1   345     -5.45146    0.19547



Forces in eV/Ang:
  0 O     0.00006   -0.01822    1.99792
  1 Ru   -0.00016   -0.00429   -2.37073
  2 Ru   -0.00003   -0.00877    1.49381
  3 O    -1.15857    0.00081   -0.56749
  4 O     1.15862    0.00083   -0.56750
  5 O     0.00005   -0.01790   -0.17657
  6 O    -0.00002   -0.01551    0.37005
  7 Ru    0.00005    0.00053   -0.12798
  8 Ru   -0.00011   -0.02291    0.16104
  9 O    -0.78815    0.00268    0.06679
 10 O     0.78816    0.00261    0.06675
 11 O    -0.00030   -0.01340   -0.09046
 12 O     0.00041    0.00057    0.03589
 13 Ru    0.00032   -0.13351    0.03817
 14 Ru    0.00031    0.00290   -0.02043
 15 O    -0.01277    0.00185    0.01094
 16 O     0.01264    0.00194    0.01053
 17 O    -0.00612   -0.01543    0.18212
 18 O    -0.00039    0.00578   -0.01299
 19 Ru   -0.00391    0.02491    0.12765
 20 Ru    0.02697    0.05642   -1.13900
 21 O    -0.17349    0.23884    0.20769
 22 O     0.17155    0.24056    0.21466
 23 O     0.01791   -0.00768   -0.15361
 24 O    -0.00000   -0.00207    1.97685
 25 Ru   -0.00007    0.01960   -2.40078
 26 Ru   -0.00001    0.00158    1.51932
 27 O    -1.21465   -0.00254   -0.59379
 28 O     1.21468   -0.00253   -0.59378
 29 O     0.00002    0.00772   -0.25174
 30 O     0.00001    0.00179    0.36147
 31 Ru    0.00008    0.01511   -0.15776
 32 Ru   -0.00007   -0.05264    0.18744
 33 O    -0.84910   -0.00213    0.01651
 34 O     0.84906   -0.00213    0.01645
 35 O    -0.00050   -0.01674   -0.13335
 36 O     0.00068   -0.03068   -0.01229
 37 Ru    0.00047    0.14096    0.01947
 38 Ru    0.00073   -0.00660   -0.01591
 39 O    -0.00574    0.00734    0.00234
 40 O     0.00549    0.00723    0.00212
 41 O    -0.00100    0.01301    0.05329
 42 O     0.00007   -0.00305   -0.01152
 43 Ru   -0.00782   -0.03303    0.07642
 44 Ru    0.00461    0.06433    0.04231
 45 O    -0.17206   -0.22847    0.16079
 46 O     0.16942   -0.23108    0.18387
 47 O     0.00202   -0.00003   -0.02897
 48 O     0.00002    0.02116    1.99568
 49 Ru    0.00008   -0.01540   -2.39130
 50 Ru   -0.00003    0.00707    1.49502
 51 O    -1.21442    0.00175   -0.59310
 52 O     1.21441    0.00175   -0.59311
 53 O     0.00006    0.01068   -0.21030
 54 O     0.00001    0.01314    0.36989
 55 Ru   -0.00008   -0.01424   -0.17036
 56 Ru   -0.00018    0.07038    0.17161
 57 O    -0.86420   -0.00379    0.04010
 58 O     0.86436   -0.00375    0.04022
 59 O    -0.00051    0.02434   -0.11226
 60 O     0.00065    0.03762   -0.04981
 61 Ru   -0.00023   -0.01397    0.01455
 62 Ru    0.00085   -0.00780   -0.01217
 63 O    -0.00928    0.00136   -0.00168
 64 O     0.00936    0.00145   -0.00157
 65 O     0.00016    0.00186    0.04965
 66 O     0.00109    0.02194   -0.00662
 67 Ru   -0.00111    0.01543    0.04867
 68 Ru    0.00036   -0.07076    0.05722
 69 O     0.03379   -0.00467   -0.02257
 70 O    -0.03470   -0.00468   -0.02204
 71 O     0.00044   -0.01105   -0.04919
 72 N     0.64220   -3.37685    0.12981
 73 O    -0.33392    1.65530    4.30507
 74 N    -0.37202    1.72100   -4.49491

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O 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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.319641    2.320427   23.998153    ( 0.0000,  0.0000,  0.0000)
  73 O      3.002964    3.814077   25.567505    ( 0.0000,  0.0000,  0.0000)
  74 N      3.214238    2.772641   25.060971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:30:26  -3.10   +inf  -532.288877    4      1      
iter:   2  08:34:16  -2.46  -2.42  -543.007293    3      1      
iter:   3  08:38:06  -2.74  -1.61  -532.159089    3      1      
iter:   4  08:41:55  -3.56  -2.96  -532.160439    3      1      
iter:   5  08:45:47  -3.96  -2.89  -532.131840    3      1      
iter:   6  08:49:33  -4.34  -3.21  -532.126074    3      1      
iter:   7  08:53:23  -4.86  -3.81  -532.127483    3      1      
iter:   8  08:57:13  -4.92  -3.69  -532.125969    3      1      
iter:   9  09:01:04  -5.04  -3.95  -532.124891    3      1      
iter:  10  09:04:53  -5.62  -3.99  -532.126340    2      1      
iter:  11  09:08:42  -5.85  -3.92  -532.124813    3      1      
iter:  12  09:12:31  -5.75  -3.76  -532.125434    2      1      
iter:  13  09:16:20  -5.86  -4.10  -532.126609    2      1      
iter:  14  09:20:09  -5.95  -4.00  -532.125701    2      1      
iter:  15  09:23:59  -6.20  -4.38  -532.125476    2      1      
iter:  16  09:27:49  -6.43  -4.33  -532.125950    2      1      
iter:  17  09:31:36  -6.56  -4.50  -532.125131    2      1      
iter:  18  09:35:26  -6.88  -4.12  -532.125381    2      1      
iter:  19  09:39:12  -7.16  -4.43  -532.125672    2      1      
iter:  20  09:43:01  -7.56  -4.81  -532.125481    2      1      

Converged after 20 iterations.

Dipole moment: (-54.118594, -38.437588, 0.402963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +335.971414
Potential:     -499.892945
External:        +0.000000
XC:            -383.889520
Entropy (-ST):   -1.829185
Local:          +16.600162
--------------------------
Free energy:   -533.040074
Extrapolated:  -532.125481

Fermi level: -5.47731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.49084    0.11861
  0   343     -5.47732    0.11111
  0   344     -5.46544    0.10452
  0   345     -5.46260    0.10295

  1   342     -5.59687    0.34121
  1   343     -5.50667    0.25461
  1   344     -5.48448    0.23018
  1   345     -5.45272    0.19503



Forces in eV/Ang:
  0 O     0.00006   -0.01841    1.99569
  1 Ru   -0.00015   -0.00417   -2.37254
  2 Ru   -0.00003   -0.00897    1.49624
  3 O    -1.15930    0.00087   -0.56713
  4 O     1.15935    0.00088   -0.56714
  5 O     0.00005   -0.01806   -0.17620
  6 O    -0.00002   -0.01559    0.37041
  7 Ru    0.00005    0.00058   -0.12805
  8 Ru   -0.00010   -0.02299    0.16048
  9 O    -0.78846    0.00268    0.06676
 10 O     0.78847    0.00260    0.06671
 11 O    -0.00031   -0.01338   -0.09047
 12 O     0.00040    0.00061    0.03544
 13 Ru    0.00032   -0.13375    0.03677
 14 Ru    0.00031    0.00302   -0.02192
 15 O    -0.01272    0.00175    0.01062
 16 O     0.01259    0.00184    0.01021
 17 O    -0.00596   -0.01512    0.18210
 18 O    -0.00035    0.00571   -0.01251
 19 Ru   -0.00393    0.02575    0.12389
 20 Ru    0.02595    0.05562   -1.13716
 21 O    -0.17359    0.23924    0.20427
 22 O     0.17162    0.24100    0.21119
 23 O     0.01797   -0.00799   -0.16055
 24 O    -0.00000   -0.00217    1.97477
 25 Ru   -0.00006    0.01929   -2.40234
 26 Ru   -0.00001    0.00145    1.52166
 27 O    -1.21536   -0.00271   -0.59346
 28 O     1.21539   -0.00271   -0.59345
 29 O     0.00002    0.00760   -0.25128
 30 O     0.00001    0.00176    0.36205
 31 Ru    0.00008    0.01494   -0.15778
 32 Ru   -0.00007   -0.05263    0.18700
 33 O    -0.84941   -0.00216    0.01652
 34 O     0.84938   -0.00216    0.01647
 35 O    -0.00050   -0.01669   -0.13335
 36 O     0.00067   -0.03074   -0.01262
 37 Ru    0.00047    0.14097    0.01822
 38 Ru    0.00073   -0.00655   -0.01715
 39 O    -0.00577    0.00745    0.00210
 40 O     0.00552    0.00735    0.00187
 41 O    -0.00105    0.01345    0.05285
 42 O     0.00009   -0.00311   -0.01105
 43 Ru   -0.00801   -0.03411    0.07211
 44 Ru    0.00478    0.06294    0.04169
 45 O    -0.17113   -0.22847    0.15534
 46 O     0.16865   -0.23122    0.17840
 47 O     0.00222    0.00030   -0.03329
 48 O     0.00002    0.02143    1.99349
 49 Ru    0.00008   -0.01522   -2.39275
 50 Ru   -0.00003    0.00742    1.49741
 51 O    -1.21515    0.00186   -0.59276
 52 O     1.21514    0.00186   -0.59277
 53 O     0.00006    0.01091   -0.20989
 54 O     0.00001    0.01323    0.37034
 55 Ru   -0.00007   -0.01413   -0.17031
 56 Ru   -0.00017    0.07049    0.17114
 57 O    -0.86449   -0.00377    0.04017
 58 O     0.86465   -0.00373    0.04028
 59 O    -0.00051    0.02428   -0.11229
 60 O     0.00065    0.03768   -0.05024
 61 Ru   -0.00021   -0.01399    0.01345
 62 Ru    0.00085   -0.00796   -0.01349
 63 O    -0.00923    0.00134   -0.00190
 64 O     0.00930    0.00142   -0.00179
 65 O     0.00016    0.00167    0.04907
 66 O     0.00111    0.02203   -0.00624
 67 Ru   -0.00119    0.01559    0.04207
 68 Ru    0.00038   -0.07012    0.05680
 69 O     0.03445   -0.00443   -0.02602
 70 O    -0.03538   -0.00445   -0.02547
 71 O     0.00050   -0.01109   -0.05349
 72 N     0.55312   -3.09975    0.79978
 73 O    -0.38265    1.80252    4.35128
 74 N    -0.12784    1.28451   -5.20316

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.316615    2.333985   23.999969    ( 0.0000,  0.0000,  0.0000)
  73 O      2.991257    3.824368   25.570078    ( 0.0000,  0.0000,  0.0000)
  74 N      3.202042    2.778655   25.064272    ( 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  09:56:57  -2.81   +inf  -532.197556    4      1      
iter:   2  10:00:49  -2.89  -2.65  -536.070046    2      1      
iter:   3  10:04:42  -3.20  -1.76  -532.113678    3      1      
iter:   4  10:08:32  -3.80  -3.34  -532.110578    3      1      
iter:   5  10:12:20  -3.99  -3.35  -532.121585    3      1      
iter:   6  10:16:11  -4.30  -3.13  -532.110434    3      1      
iter:   7  10:20:02  -4.98  -3.70  -532.109003    3      1      
iter:   8  10:23:53  -5.47  -3.96  -532.110845    2      1      
iter:   9  10:27:45  -5.67  -3.69  -532.109046    3      1      
iter:  10  10:31:36  -5.33  -4.20  -532.108055    3      1      
iter:  11  10:35:27  -6.04  -3.79  -532.109199    2      1      
iter:  12  10:39:16  -5.86  -4.28  -532.108686    2      1      
iter:  13  10:43:06  -6.18  -4.10  -532.108171    2      1      
iter:  14  10:46:53  -6.36  -3.87  -532.108840    2      1      
iter:  15  10:50:44  -6.35  -4.53  -532.108874    2      1      
iter:  16  10:54:35  -6.68  -4.63  -532.108621    2      1      
iter:  17  10:58:24  -6.87  -4.49  -532.109099    2      1      
iter:  18  11:02:14  -7.34  -4.44  -532.108903    2      1      
iter:  19  11:06:04  -7.42  -4.66  -532.108739    2      1      

Converged after 19 iterations.

Dipole moment: (-54.119515, -38.438763, 0.390816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +335.791238
Potential:     -499.749892
External:        +0.000000
XC:            -383.832661
Entropy (-ST):   -1.829795
Local:          +16.597472
--------------------------
Free energy:   -533.023636
Extrapolated:  -532.108739

Fermi level: -5.48785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.50125    0.11855
  0   343     -5.48760    0.11097
  0   344     -5.47616    0.10462
  0   345     -5.47333    0.10306

  1   342     -5.60735    0.34117
  1   343     -5.51729    0.25470
  1   344     -5.49499    0.23015
  1   345     -5.46352    0.19532



Forces in eV/Ang:
  0 O     0.00006   -0.01848    1.99806
  1 Ru   -0.00015   -0.00425   -2.37279
  2 Ru   -0.00002   -0.00906    1.49536
  3 O    -1.15913    0.00086   -0.56715
  4 O     1.15918    0.00088   -0.56716
  5 O     0.00005   -0.01812   -0.17670
  6 O    -0.00002   -0.01562    0.36989
  7 Ru    0.00005    0.00053   -0.12792
  8 Ru   -0.00010   -0.02306    0.16053
  9 O    -0.78822    0.00268    0.06599
 10 O     0.78823    0.00261    0.06594
 11 O    -0.00031   -0.01345   -0.09057
 12 O     0.00040    0.00050    0.03578
 13 Ru    0.00033   -0.13316    0.03789
 14 Ru    0.00033    0.00288   -0.02099
 15 O    -0.01291    0.00180    0.01034
 16 O     0.01280    0.00188    0.00990
 17 O    -0.00578   -0.01663    0.18217
 18 O    -0.00028    0.00562   -0.01336
 19 Ru   -0.00385    0.02584    0.12900
 20 Ru    0.02519    0.05882   -1.13836
 21 O    -0.17399    0.23963    0.20682
 22 O     0.17202    0.24141    0.21347
 23 O     0.01756   -0.00852   -0.15980
 24 O    -0.00000   -0.00213    1.97703
 25 Ru   -0.00006    0.01928   -2.40247
 26 Ru   -0.00001    0.00153    1.52078
 27 O    -1.21524   -0.00272   -0.59349
 28 O     1.21527   -0.00272   -0.59348
 29 O     0.00002    0.00765   -0.25177
 30 O     0.00001    0.00178    0.36154
 31 Ru    0.00007    0.01491   -0.15758
 32 Ru   -0.00007   -0.05263    0.18701
 33 O    -0.84918   -0.00220    0.01577
 34 O     0.84915   -0.00220    0.01571
 35 O    -0.00050   -0.01672   -0.13342
 36 O     0.00066   -0.03064   -0.01214
 37 Ru    0.00049    0.14097    0.01906
 38 Ru    0.00072   -0.00655   -0.01645
 39 O    -0.00591    0.00734    0.00173
 40 O     0.00568    0.00725    0.00146
 41 O    -0.00108    0.01361    0.05330
 42 O     0.00010   -0.00311   -0.01163
 43 Ru   -0.00807   -0.03393    0.07699
 44 Ru    0.00483    0.06278    0.04176
 45 O    -0.17149   -0.22889    0.15650
 46 O     0.16901   -0.23164    0.17925
 47 O     0.00238    0.00014   -0.03401
 48 O     0.00002    0.02147    1.99578
 49 Ru    0.00008   -0.01513   -2.39302
 50 Ru   -0.00003    0.00742    1.49658
 51 O    -1.21503    0.00189   -0.59278
 52 O     1.21502    0.00189   -0.59279
 53 O     0.00006    0.01094   -0.21038
 54 O     0.00001    0.01325    0.36979
 55 Ru   -0.00007   -0.01406   -0.17011
 56 Ru   -0.00017    0.07056    0.17121
 57 O    -0.86427   -0.00373    0.03941
 58 O     0.86442   -0.00369    0.03952
 59 O    -0.00051    0.02437   -0.11236
 60 O     0.00063    0.03755   -0.04982
 61 Ru   -0.00019   -0.01405    0.01447
 62 Ru    0.00084   -0.00783   -0.01267
 63 O    -0.00939    0.00141   -0.00227
 64 O     0.00946    0.00149   -0.00217
 65 O     0.00015    0.00188    0.04944
 66 O     0.00112    0.02209   -0.00695
 67 Ru   -0.00119    0.01534    0.04788
 68 Ru    0.00033   -0.07075    0.05714
 69 O     0.03398   -0.00448   -0.02545
 70 O    -0.03489   -0.00453   -0.02491
 71 O     0.00050   -0.01061   -0.05257
 72 N     0.58662   -3.24753    0.64423
 73 O    -0.34056    1.51910    4.26162
 74 N    -0.12045    1.60075   -4.93611

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.316122    2.334069   24.002611    ( 0.0000,  0.0000,  0.0000)
  73 O      2.990937    3.822934   25.568883    ( 0.0000,  0.0000,  0.0000)
  74 N      3.204824    2.779370   25.063567    ( 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  11:28:58  -3.91   +inf  -532.197386    3      1      
iter:   2  11:32:48  -2.94  -2.68  -536.317838    3      1      
iter:   3  11:36:38  -3.18  -1.76  -532.127327    3      1      
iter:   4  11:40:28  -3.92  -3.00  -532.113538    3      1      
iter:   5  11:44:19  -4.69  -3.63  -532.110053    3      1      
iter:   6  11:48:10  -5.02  -3.73  -532.109954    3      1      
iter:   7  11:52:02  -5.00  -3.91  -532.107162    3      1      
iter:   8  11:55:53  -4.93  -3.82  -532.106870    3      1      
iter:   9  11:59:40  -5.38  -4.01  -532.106625    2      1      
iter:  10  12:03:30  -5.84  -4.18  -532.106823    2      1      
iter:  11  12:07:22  -6.23  -4.45  -532.106663    2      1      
iter:  12  12:11:13  -6.70  -4.35  -532.106889    2      1      
iter:  13  12:15:04  -6.67  -4.46  -532.106699    2      1      
iter:  14  12:18:53  -6.83  -4.62  -532.106935    2      1      
iter:  15  12:22:44  -7.19  -4.53  -532.106387    2      1      
iter:  16  12:26:35  -7.26  -4.40  -532.106571    2      1      
iter:  17  12:30:24  -7.11  -4.86  -532.106541    2      1      
iter:  18  12:34:12  -7.41  -4.90  -532.106562    2      1      

Converged after 18 iterations.

Dipole moment: (-54.118042, -38.441677, 0.397807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +336.242334
Potential:     -500.080346
External:        +0.000000
XC:            -383.954520
Entropy (-ST):   -1.829085
Local:          +16.600512
--------------------------
Free energy:   -533.021105
Extrapolated:  -532.106562

Fermi level: -5.48157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.49495    0.11854
  0   343     -5.48129    0.11096
  0   344     -5.46978    0.10457
  0   345     -5.46695    0.10300

  1   342     -5.60091    0.34105
  1   343     -5.51131    0.25503
  1   344     -5.48867    0.23010
  1   345     -5.45719    0.19526



Forces in eV/Ang:
  0 O     0.00006   -0.01851    1.99752
  1 Ru   -0.00015   -0.00420   -2.37098
  2 Ru   -0.00002   -0.00910    1.49295
  3 O    -1.15868    0.00086   -0.56805
  4 O     1.15873    0.00087   -0.56806
  5 O     0.00005   -0.01814   -0.17586
  6 O    -0.00002   -0.01561    0.37091
  7 Ru    0.00005    0.00055   -0.12693
  8 Ru   -0.00010   -0.02306    0.16190
  9 O    -0.78822    0.00267    0.06713
 10 O     0.78823    0.00260    0.06708
 11 O    -0.00031   -0.01343   -0.09006
 12 O     0.00040    0.00047    0.03579
 13 Ru    0.00032   -0.13310    0.03735
 14 Ru    0.00032    0.00284   -0.02156
 15 O    -0.01285    0.00178    0.01015
 16 O     0.01274    0.00187    0.00973
 17 O    -0.00578   -0.01690    0.18032
 18 O    -0.00036    0.00560   -0.01339
 19 Ru   -0.00393    0.02565    0.13119
 20 Ru    0.02600    0.06008   -1.13836
 21 O    -0.17403    0.23920    0.21286
 22 O     0.17214    0.24088    0.21946
 23 O     0.01729   -0.00769   -0.15406
 24 O    -0.00001   -0.00216    1.97654
 25 Ru   -0.00006    0.01916   -2.40062
 26 Ru   -0.00001    0.00148    1.51838
 27 O    -1.21479   -0.00275   -0.59438
 28 O     1.21482   -0.00275   -0.59438
 29 O     0.00002    0.00766   -0.25095
 30 O     0.00001    0.00178    0.36266
 31 Ru    0.00008    0.01488   -0.15658
 32 Ru   -0.00006   -0.05263    0.18844
 33 O    -0.84918   -0.00219    0.01694
 34 O     0.84914   -0.00219    0.01688
 35 O    -0.00050   -0.01668   -0.13290
 36 O     0.00066   -0.03071   -0.01199
 37 Ru    0.00049    0.14103    0.01833
 38 Ru    0.00071   -0.00649   -0.01696
 39 O    -0.00576    0.00738    0.00149
 40 O     0.00553    0.00728    0.00125
 41 O    -0.00105    0.01353    0.05125
 42 O     0.00005   -0.00279   -0.01181
 43 Ru   -0.00826   -0.03360    0.08053
 44 Ru    0.00489    0.06316    0.04930
 45 O    -0.17288   -0.22863    0.16538
 46 O     0.17035   -0.23112    0.18779
 47 O     0.00227   -0.00053   -0.02758
 48 O     0.00002    0.02153    1.99531
 49 Ru    0.00008   -0.01507   -2.39104
 50 Ru   -0.00003    0.00751    1.49419
 51 O    -1.21457    0.00193   -0.59366
 52 O     1.21457    0.00192   -0.59367
 53 O     0.00006    0.01097   -0.20956
 54 O     0.00001    0.01325    0.37086
 55 Ru   -0.00007   -0.01404   -0.16908
 56 Ru   -0.00017    0.07055    0.17259
 57 O    -0.86427   -0.00372    0.04059
 58 O     0.86443   -0.00369    0.04070
 59 O    -0.00051    0.02433   -0.11187
 60 O     0.00064    0.03764   -0.04965
 61 Ru   -0.00020   -0.01404    0.01368
 62 Ru    0.00083   -0.00789   -0.01315
 63 O    -0.00939    0.00140   -0.00236
 64 O     0.00946    0.00148   -0.00225
 65 O     0.00016    0.00188    0.04792
 66 O     0.00109    0.02183   -0.00689
 67 Ru   -0.00121    0.01525    0.05174
 68 Ru    0.00035   -0.07148    0.06333
 69 O     0.03326   -0.00489   -0.01834
 70 O    -0.03413   -0.00488   -0.01784
 71 O     0.00041   -0.01091   -0.04734
 72 N     0.60336   -3.35128    0.38099
 73 O    -0.39745    1.66851    4.34917
 74 N    -0.22615    1.57148   -4.79766

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.313829    2.340385   24.004956    ( 0.0000,  0.0000,  0.0000)
  73 O      2.983161    3.827557   25.569026    ( 0.0000,  0.0000,  0.0000)
  74 N      3.201675    2.783072   25.066344    ( 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  12:44:06  -3.42   +inf  -532.091390    3      1      
iter:   2  12:47:55  -3.72  -3.09  -532.645610    3      1      
iter:   3  12:51:48  -3.94  -2.24  -532.090133    3      1      
iter:   4  12:55:40  -4.36  -3.47  -532.091713    3      1      
iter:   5  12:59:31  -4.71  -3.42  -532.090359    2      1      
iter:   6  13:03:22  -5.13  -3.75  -532.088760    2      1      
iter:   7  13:07:15  -5.65  -4.11  -532.089377    2      1      
iter:   8  13:11:06  -6.02  -4.37  -532.089060    2      1      
iter:   9  13:14:58  -5.98  -4.40  -532.089647    3      1      
iter:  10  13:18:50  -6.09  -4.33  -532.089339    2      1      
iter:  11  13:22:38  -6.54  -4.77  -532.089606    2      1      
iter:  12  13:26:29  -6.64  -4.42  -532.088904    2      1      
iter:  13  13:30:20  -7.05  -4.24  -532.089407    2      1      
iter:  14  13:34:10  -7.29  -4.62  -532.089265    2      1      
iter:  15  13:37:57  -7.45  -4.80  -532.089193    2      1      

Converged after 15 iterations.

Dipole moment: (-54.117946, -38.442050, 0.392986) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +336.381428
Potential:     -500.192702
External:        +0.000000
XC:            -383.962529
Entropy (-ST):   -1.829645
Local:          +16.599432
--------------------------
Free energy:   -533.004016
Extrapolated:  -532.089193

Fermi level: -5.48624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.49974    0.11860
  0   343     -5.48611    0.11104
  0   344     -5.47428    0.10448
  0   345     -5.47149    0.10293

  1   342     -5.60573    0.34116
  1   343     -5.51568    0.25470
  1   344     -5.49336    0.23014
  1   345     -5.46160    0.19499



Forces in eV/Ang:
  0 O     0.00006   -0.01861    1.99721
  1 Ru   -0.00015   -0.00453   -2.37203
  2 Ru   -0.00002   -0.00922    1.49487
  3 O    -1.15906    0.00073   -0.56720
  4 O     1.15911    0.00074   -0.56721
  5 O     0.00005   -0.01822   -0.17556
  6 O    -0.00002   -0.01565    0.37041
  7 Ru    0.00005    0.00020   -0.12803
  8 Ru   -0.00010   -0.02309    0.16085
  9 O    -0.78833    0.00257    0.06685
 10 O     0.78834    0.00249    0.06681
 11 O    -0.00031   -0.01343   -0.09032
 12 O     0.00040    0.00038    0.03529
 13 Ru    0.00030   -0.13361    0.03630
 14 Ru    0.00032    0.00285   -0.02263
 15 O    -0.01279    0.00164    0.01010
 16 O     0.01267    0.00174    0.00968
 17 O    -0.00577   -0.01750    0.18015
 18 O    -0.00031    0.00561   -0.01337
 19 Ru   -0.00407    0.02458    0.12651
 20 Ru    0.02639    0.06106   -1.13743
 21 O    -0.17372    0.23960    0.20931
 22 O     0.17181    0.24115    0.21566
 23 O     0.01677   -0.00827   -0.15748
 24 O    -0.00001   -0.00188    1.97621
 25 Ru   -0.00006    0.01939   -2.40154
 26 Ru   -0.00001    0.00180    1.52035
 27 O    -1.21518   -0.00264   -0.59355
 28 O     1.21521   -0.00264   -0.59354
 29 O     0.00002    0.00789   -0.25065
 30 O     0.00001    0.00187    0.36207
 31 Ru    0.00007    0.01516   -0.15769
 32 Ru   -0.00006   -0.05236    0.18739
 33 O    -0.84928   -0.00210    0.01667
 34 O     0.84925   -0.00210    0.01661
 35 O    -0.00050   -0.01658   -0.13313
 36 O     0.00066   -0.03063   -0.01259
 37 Ru    0.00050    0.14181    0.01730
 38 Ru    0.00071   -0.00610   -0.01768
 39 O    -0.00574    0.00752    0.00149
 40 O     0.00551    0.00742    0.00124
 41 O    -0.00111    0.01376    0.05201
 42 O     0.00008   -0.00238   -0.01153
 43 Ru   -0.00879   -0.03263    0.07550
 44 Ru    0.00523    0.06364    0.04795
 45 O    -0.17223   -0.22950    0.16002
 46 O     0.16938   -0.23169    0.18220
 47 O     0.00212    0.00046   -0.03221
 48 O     0.00002    0.02137    1.99494
 49 Ru    0.00008   -0.01497   -2.39230
 50 Ru   -0.00003    0.00730    1.49616
 51 O    -1.21492    0.00196   -0.59280
 52 O     1.21492    0.00195   -0.59281
 53 O     0.00006    0.01081   -0.20925
 54 O     0.00001    0.01320    0.37023
 55 Ru   -0.00007   -0.01397   -0.17021
 56 Ru   -0.00017    0.07030    0.17149
 57 O    -0.86438   -0.00371    0.04034
 58 O     0.86453   -0.00367    0.04045
 59 O    -0.00051    0.02424   -0.11212
 60 O     0.00064    0.03751   -0.05030
 61 Ru   -0.00021   -0.01414    0.01280
 62 Ru    0.00084   -0.00829   -0.01394
 63 O    -0.00935    0.00142   -0.00230
 64 O     0.00943    0.00150   -0.00220
 65 O     0.00015    0.00167    0.04809
 66 O     0.00112    0.02143   -0.00683
 67 Ru   -0.00134    0.01533    0.04782
 68 Ru    0.00035   -0.07196    0.06153
 69 O     0.03407   -0.00465   -0.02314
 70 O    -0.03493   -0.00464   -0.02267
 71 O     0.00036   -0.01121   -0.05103
 72 N     0.64540   -3.43253    0.31475
 73 O    -0.39903    1.66012    4.39000
 74 N    -0.21899    1.62761   -4.72226

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.309875    2.351854   24.010260    ( 0.0000,  0.0000,  0.0000)
  73 O      2.967007    3.836973   25.569178    ( 0.0000,  0.0000,  0.0000)
  74 N      3.197991    2.788712   25.073739    ( 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  13:48:48  -2.80   +inf  -532.101980    4      1      
iter:   2  13:52:37  -3.06  -2.75  -534.249939    2      1      
iter:   3  13:56:26  -3.35  -1.88  -532.050250    3      1      
iter:   4  14:00:16  -3.76  -3.48  -532.051288    3      1      
iter:   5  14:04:04  -4.01  -3.32  -532.049604    3      1      
iter:   6  14:07:51  -4.67  -3.51  -532.046902    3      1      
iter:   7  14:11:39  -5.13  -3.76  -532.047278    3      1      
iter:   8  14:15:26  -5.38  -3.86  -532.049372    2      1      
iter:   9  14:19:10  -5.35  -3.57  -532.045389    3      1      
iter:  10  14:22:56  -5.42  -3.66  -532.046224    3      1      
iter:  11  14:26:40  -5.87  -4.01  -532.046208    2      1      
iter:  12  14:30:24  -5.99  -4.09  -532.046134    2      1      
iter:  13  14:34:11  -5.90  -4.09  -532.046512    2      1      
iter:  14  14:37:55  -6.10  -4.04  -532.046926    2      1      
iter:  15  14:41:41  -6.71  -4.21  -532.045935    2      1      
iter:  16  14:45:22  -6.82  -4.19  -532.046526    2      1      
iter:  17  14:49:05  -6.84  -4.60  -532.046374    2      1      
iter:  18  14:52:46  -7.15  -4.85  -532.046344    2      1      
iter:  19  14:56:20  -7.61  -4.89  -532.046365    2      1      

Converged after 19 iterations.

Dipole moment: (-54.116538, -38.440685, 0.376246) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +336.348471
Potential:     -500.156282
External:        +0.000000
XC:            -383.923155
Entropy (-ST):   -1.830722
Local:          +16.599962
--------------------------
Free energy:   -532.961726
Extrapolated:  -532.046365

Fermi level: -5.50046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.51368    0.11845
  0   343     -5.49998    0.11085
  0   344     -5.48886    0.10467
  0   345     -5.48603    0.10311

  1   342     -5.61982    0.34106
  1   343     -5.53015    0.25498
  1   344     -5.50752    0.23007
  1   345     -5.47627    0.19548



Forces in eV/Ang:
  0 O     0.00006   -0.01849    1.99960
  1 Ru   -0.00016   -0.00419   -2.37137
  2 Ru   -0.00002   -0.00907    1.49474
  3 O    -1.15909    0.00087   -0.56720
  4 O     1.15914    0.00088   -0.56722
  5 O     0.00005   -0.01814   -0.17662
  6 O    -0.00002   -0.01562    0.36970
  7 Ru    0.00005    0.00057   -0.12830
  8 Ru   -0.00009   -0.02302    0.16081
  9 O    -0.78812    0.00270    0.06617
 10 O     0.78813    0.00262    0.06612
 11 O    -0.00031   -0.01342   -0.09076
 12 O     0.00041    0.00039    0.03586
 13 Ru    0.00022   -0.13286    0.03850
 14 Ru    0.00033    0.00291   -0.02029
 15 O    -0.01291    0.00178    0.01043
 16 O     0.01279    0.00190    0.01000
 17 O    -0.00579   -0.01825    0.18224
 18 O    -0.00026    0.00575   -0.01396
 19 Ru   -0.00387    0.02564    0.13318
 20 Ru    0.02675    0.06315   -1.14451
 21 O    -0.17447    0.23986    0.20884
 22 O     0.17238    0.24155    0.21532
 23 O     0.01724   -0.00841   -0.16128
 24 O    -0.00001   -0.00214    1.97857
 25 Ru   -0.00006    0.01919   -2.40097
 26 Ru   -0.00001    0.00147    1.52013
 27 O    -1.21520   -0.00274   -0.59354
 28 O     1.21523   -0.00274   -0.59353
 29 O     0.00001    0.00764   -0.25177
 30 O     0.00001    0.00175    0.36143
 31 Ru    0.00008    0.01488   -0.15794
 32 Ru   -0.00005   -0.05271    0.18729
 33 O    -0.84909   -0.00222    0.01598
 34 O     0.84905   -0.00222    0.01592
 35 O    -0.00050   -0.01672   -0.13364
 36 O     0.00067   -0.03075   -0.01196
 37 Ru    0.00052    0.14151    0.01938
 38 Ru    0.00071   -0.00655   -0.01571
 39 O    -0.00589    0.00737    0.00184
 40 O     0.00564    0.00726    0.00160
 41 O    -0.00114    0.01370    0.05418
 42 O     0.00007   -0.00306   -0.01216
 43 Ru   -0.00883   -0.03329    0.08307
 44 Ru    0.00549    0.06201    0.04354
 45 O    -0.17340   -0.23031    0.15786
 46 O     0.16964   -0.23212    0.18065
 47 O     0.00270    0.00040   -0.03721
 48 O     0.00002    0.02149    1.99732
 49 Ru    0.00008   -0.01510   -2.39147
 50 Ru   -0.00003    0.00749    1.49594
 51 O    -1.21499    0.00191   -0.59281
 52 O     1.21498    0.00190   -0.59282
 53 O     0.00006    0.01096   -0.21035
 54 O     0.00001    0.01328    0.36965
 55 Ru   -0.00007   -0.01407   -0.17043
 56 Ru   -0.00018    0.07060    0.17154
 57 O    -0.86417   -0.00373    0.03963
 58 O     0.86432   -0.00369    0.03974
 59 O    -0.00051    0.02436   -0.11261
 60 O     0.00067    0.03758   -0.04968
 61 Ru   -0.00025   -0.01430    0.01492
 62 Ru    0.00083   -0.00789   -0.01192
 63 O    -0.00945    0.00141   -0.00210
 64 O     0.00953    0.00149   -0.00201
 65 O     0.00018    0.00203    0.04993
 66 O     0.00112    0.02186   -0.00767
 67 Ru   -0.00129    0.01484    0.05406
 68 Ru    0.00030   -0.07200    0.05733
 69 O     0.03365   -0.00448   -0.02435
 70 O    -0.03457   -0.00457   -0.02376
 71 O     0.00043   -0.01105   -0.05408
 72 N     0.68321   -3.51857    0.18014
 73 O    -0.36793    1.54336    4.38454
 74 N    -0.29928    1.89664   -4.62307

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.306874    2.362653   24.014204    ( 0.0000,  0.0000,  0.0000)
  73 O      2.952317    3.843658   25.568947    ( 0.0000,  0.0000,  0.0000)
  74 N      3.192822    2.797422   25.082473    ( 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  15:06:00  -2.84   +inf  -532.059588    3      1      
iter:   2  15:09:45  -2.77  -2.60  -536.984193    2      1      
iter:   3  15:13:30  -3.05  -1.77  -532.004544    3      1      
iter:   4  15:17:16  -3.91  -3.17  -532.011671    3      1      
iter:   5  15:21:02  -4.35  -3.12  -532.002068    3      1      
iter:   6  15:24:44  -4.66  -3.44  -531.998673    2      1      
iter:   7  15:28:28  -4.99  -3.85  -531.998784    3      1      
iter:   8  15:32:12  -5.11  -3.90  -531.998096    3      1      
iter:   9  15:35:58  -5.30  -4.15  -531.997091    3      1      
iter:  10  15:39:43  -5.87  -3.78  -532.000960    2      1      
iter:  11  15:43:27  -5.75  -3.58  -531.998620    3      1      
iter:  12  15:47:10  -5.69  -3.84  -531.997769    2      1      
iter:  13  15:50:53  -5.88  -3.99  -531.998265    2      1      
iter:  14  15:54:34  -6.31  -4.38  -531.998082    2      1      
iter:  15  15:58:15  -6.60  -4.30  -531.997904    2      1      
iter:  16  16:01:55  -6.47  -4.31  -531.999957    2      1      
iter:  17  16:05:24  -6.46  -3.81  -531.998085    2      1      
iter:  18  16:08:52  -6.97  -4.51  -531.997954    2      1      
iter:  19  16:12:20  -7.30  -4.55  -531.998186    2      1      
iter:  20  16:15:48  -7.57  -4.84  -531.998107    2      1      

Converged after 20 iterations.

Dipole moment: (-54.116797, -38.434747, 0.374310) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +336.356757
Potential:     -500.130421
External:        +0.000000
XC:            -383.910620
Entropy (-ST):   -1.832119
Local:          +16.602237
--------------------------
Free energy:   -532.914166
Extrapolated:  -531.998107

Fermi level: -5.50250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.51569    0.11843
  0   343     -5.50203    0.11085
  0   344     -5.49077    0.10460
  0   345     -5.48799    0.10306

  1   342     -5.62186    0.34106
  1   343     -5.53203    0.25480
  1   344     -5.50953    0.23003
  1   345     -5.47816    0.19531



Forces in eV/Ang:
  0 O     0.00006   -0.01846    1.99848
  1 Ru   -0.00016   -0.00463   -2.37233
  2 Ru   -0.00002   -0.00905    1.49408
  3 O    -1.15881    0.00073   -0.56739
  4 O     1.15886    0.00074   -0.56741
  5 O     0.00005   -0.01812   -0.17610
  6 O    -0.00002   -0.01560    0.37003
  7 Ru    0.00004    0.00027   -0.12787
  8 Ru   -0.00009   -0.02302    0.16105
  9 O    -0.78818    0.00263    0.06662
 10 O     0.78819    0.00254    0.06658
 11 O    -0.00031   -0.01341   -0.09045
 12 O     0.00042    0.00037    0.03574
 13 Ru    0.00016   -0.13292    0.03803
 14 Ru    0.00033    0.00292   -0.02094
 15 O    -0.01285    0.00170    0.01082
 16 O     0.01272    0.00184    0.01040
 17 O    -0.00574   -0.01860    0.18271
 18 O    -0.00025    0.00561   -0.01416
 19 Ru   -0.00377    0.02615    0.13455
 20 Ru    0.02662    0.06469   -1.14445
 21 O    -0.17477    0.24004    0.20817
 22 O     0.17258    0.24171    0.21473
 23 O     0.01768   -0.00829   -0.16629
 24 O    -0.00001   -0.00178    1.97734
 25 Ru   -0.00006    0.01968   -2.40198
 26 Ru   -0.00001    0.00192    1.51958
 27 O    -1.21491   -0.00258   -0.59373
 28 O     1.21494   -0.00257   -0.59372
 29 O     0.00001    0.00791   -0.25127
 30 O     0.00001    0.00184    0.36149
 31 Ru    0.00008    0.01518   -0.15755
 32 Ru   -0.00005   -0.05250    0.18736
 33 O    -0.84917   -0.00215    0.01644
 34 O     0.84913   -0.00215    0.01638
 35 O    -0.00049   -0.01670   -0.13335
 36 O     0.00068   -0.03071   -0.01197
 37 Ru    0.00054    0.14166    0.01872
 38 Ru    0.00071   -0.00640   -0.01635
 39 O    -0.00585    0.00743    0.00225
 40 O     0.00559    0.00731    0.00202
 41 O    -0.00118    0.01418    0.05425
 42 O     0.00007   -0.00311   -0.01231
 43 Ru   -0.00907   -0.03385    0.08566
 44 Ru    0.00582    0.06006    0.04670
 45 O    -0.17427   -0.23073    0.15693
 46 O     0.16992   -0.23216    0.18021
 47 O     0.00325    0.00078   -0.03879
 48 O     0.00002    0.02112    1.99611
 49 Ru    0.00009   -0.01515   -2.39300
 50 Ru   -0.00003    0.00703    1.49538
 51 O    -1.21466    0.00189   -0.59302
 52 O     1.21465    0.00188   -0.59303
 53 O     0.00006    0.01068   -0.20984
 54 O     0.00002    0.01318    0.36972
 55 Ru   -0.00007   -0.01407   -0.17017
 56 Ru   -0.00018    0.07041    0.17160
 57 O    -0.86424   -0.00372    0.04004
 58 O     0.86439   -0.00368    0.04016
 59 O    -0.00052    0.02432   -0.11235
 60 O     0.00070    0.03754   -0.04985
 61 Ru   -0.00027   -0.01440    0.01426
 62 Ru    0.00083   -0.00804   -0.01254
 63 O    -0.00940    0.00143   -0.00172
 64 O     0.00947    0.00151   -0.00163
 65 O     0.00019    0.00194    0.05013
 66 O     0.00113    0.02198   -0.00800
 67 Ru   -0.00129    0.01476    0.05499
 68 Ru    0.00027   -0.07205    0.05870
 69 O     0.03353   -0.00446   -0.02416
 70 O    -0.03449   -0.00462   -0.02346
 71 O     0.00048   -0.01157   -0.05576
 72 N     0.69868   -3.43680    0.47636
 73 O    -0.49217    1.93236    4.57640
 74 N    -0.25539    1.48581   -5.10604

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.299873    2.388858   24.024438    ( 0.0000,  0.0000,  0.0000)
  73 O      2.917815    3.860319   25.568278    ( 0.0000,  0.0000,  0.0000)
  74 N      3.180912    2.815688   25.101948    ( 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  16:25:25  -2.12   +inf  -531.902252    4      1      
iter:   2  16:29:11  -2.72  -2.71  -533.919593    3      1      
iter:   3  16:32:54  -3.07  -1.96  -531.937651    2      1      
iter:   4  16:36:38  -3.44  -2.62  -531.923213    3      1      
iter:   5  16:40:21  -3.78  -2.80  -531.888512    3      1      
iter:   6  16:44:06  -3.98  -3.20  -531.877512    3      1      
iter:   7  16:47:51  -4.37  -3.53  -531.879320    3      1      
iter:   8  16:51:37  -4.81  -3.79  -531.880806    3      1      
iter:   9  16:55:17  -4.95  -3.61  -531.877354    2      1      
iter:  10  16:59:02  -4.93  -3.43  -531.878962    3      1      
iter:  11  17:02:46  -5.20  -3.78  -531.881326    3      1      
iter:  12  17:06:30  -5.31  -3.68  -531.880111    3      1      
iter:  13  17:10:15  -5.77  -4.09  -531.878235    2      1      
iter:  14  17:13:58  -6.01  -3.73  -531.878971    2      1      
iter:  15  17:17:42  -6.08  -4.24  -531.878791    2      1      
iter:  16  17:21:25  -6.33  -4.48  -531.878314    2      1      
iter:  17  17:25:05  -6.46  -4.15  -531.878895    2      1      
iter:  18  17:28:47  -6.88  -4.59  -531.878980    2      1      
iter:  19  17:32:27  -7.04  -4.60  -531.878826    2      1      
iter:  20  17:36:05  -7.25  -4.78  -531.878922    2      1      
iter:  21  17:39:47  -7.31  -4.85  -531.879131    2      1      
iter:  22  17:43:23  -7.57  -4.61  -531.878920    2      1      

Converged after 22 iterations.

Dipole moment: (-54.116827, -38.422176, 0.354296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +336.413343
Potential:     -500.097486
External:        +0.000000
XC:            -383.877908
Entropy (-ST):   -1.835183
Local:          +16.600721
--------------------------
Free energy:   -532.796512
Extrapolated:  -531.878920

Fermi level: -5.52030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.53317    0.11825
  0   343     -5.51965    0.11075
  0   344     -5.50854    0.10458
  0   345     -5.50567    0.10300

  1   342     -5.63952    0.34095
  1   343     -5.54977    0.25473
  1   344     -5.52718    0.22986
  1   345     -5.49591    0.19525



Forces in eV/Ang:
  0 O     0.00007   -0.01846    1.99918
  1 Ru   -0.00016   -0.00399   -2.37284
  2 Ru   -0.00002   -0.00907    1.49390
  3 O    -1.15885    0.00094   -0.56735
  4 O     1.15890    0.00096   -0.56737
  5 O     0.00005   -0.01813   -0.17571
  6 O    -0.00002   -0.01563    0.36999
  7 Ru    0.00004    0.00069   -0.12776
  8 Ru   -0.00009   -0.02300    0.16108
  9 O    -0.78816    0.00272    0.06669
 10 O     0.78818    0.00263    0.06665
 11 O    -0.00031   -0.01341   -0.09032
 12 O     0.00044    0.00027    0.03557
 13 Ru    0.00002   -0.13192    0.03768
 14 Ru    0.00033    0.00293   -0.02129
 15 O    -0.01296    0.00172    0.01030
 16 O     0.01282    0.00190    0.00991
 17 O    -0.00558   -0.02014    0.18229
 18 O    -0.00023    0.00544   -0.01577
 19 Ru   -0.00347    0.02841    0.14258
 20 Ru    0.02672    0.07045   -1.14075
 21 O    -0.17581    0.24060    0.20866
 22 O     0.17337    0.24238    0.21545
 23 O     0.01892   -0.00791   -0.17640
 24 O    -0.00001   -0.00234    1.97823
 25 Ru   -0.00006    0.01905   -2.40246
 26 Ru   -0.00001    0.00128    1.51924
 27 O    -1.21495   -0.00282   -0.59369
 28 O     1.21498   -0.00281   -0.59368
 29 O     0.00001    0.00751   -0.25080
 30 O     0.00001    0.00172    0.36176
 31 Ru    0.00008    0.01476   -0.15740
 32 Ru   -0.00004   -0.05286    0.18753
 33 O    -0.84916   -0.00227    0.01652
 34 O     0.84912   -0.00226    0.01646
 35 O    -0.00049   -0.01671   -0.13324
 36 O     0.00070   -0.03076   -0.01187
 37 Ru    0.00061    0.14132    0.01799
 38 Ru    0.00070   -0.00666   -0.01698
 39 O    -0.00599    0.00737    0.00169
 40 O     0.00569    0.00723    0.00151
 41 O    -0.00124    0.01492    0.05377
 42 O     0.00003   -0.00367   -0.01377
 43 Ru   -0.00929   -0.03585    0.09736
 44 Ru    0.00636    0.05499    0.05488
 45 O    -0.17733   -0.23225    0.15655
 46 O     0.17144   -0.23294    0.18168
 47 O     0.00500    0.00043   -0.04480
 48 O     0.00002    0.02166    1.99702
 49 Ru    0.00009   -0.01515   -2.39265
 50 Ru   -0.00003    0.00768    1.49505
 51 O    -1.21474    0.00189   -0.59302
 52 O     1.21474    0.00189   -0.59303
 53 O     0.00006    0.01106   -0.20934
 54 O     0.00002    0.01332    0.37000
 55 Ru   -0.00007   -0.01407   -0.16981
 56 Ru   -0.00019    0.07081    0.17189
 57 O    -0.86422   -0.00372    0.04018
 58 O     0.86437   -0.00368    0.04031
 59 O    -0.00052    0.02435   -0.11227
 60 O     0.00076    0.03754   -0.04990
 61 Ru   -0.00033   -0.01474    0.01375
 62 Ru    0.00083   -0.00778   -0.01300
 63 O    -0.00950    0.00145   -0.00225
 64 O     0.00956    0.00153   -0.00215
 65 O     0.00023    0.00208    0.04956
 66 O     0.00112    0.02253   -0.00978
 67 Ru   -0.00115    0.01426    0.06075
 68 Ru    0.00020   -0.07187    0.06196
 69 O     0.03293   -0.00449   -0.02336
 70 O    -0.03404   -0.00484   -0.02226
 71 O     0.00063   -0.01168   -0.05994
 72 N     0.77275   -3.47362    0.74902
 73 O    -0.61835    2.42989    4.95645
 74 N    -0.13006    0.99687   -5.72206

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.295643    2.409608   24.032341    ( 0.0000,  0.0000,  0.0000)
  73 O      2.890767    3.873836   25.568057    ( 0.0000,  0.0000,  0.0000)
  74 N      3.173852    2.826132   25.119236    ( 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  17:53:06  -2.29   +inf  -531.874460    4      1      
iter:   2  17:56:51  -2.44  -2.45  -538.354915    3      1      
iter:   3  18:00:36  -2.58  -1.71  -532.714058    3      1      
iter:   4  18:04:21  -2.99  -2.07  -532.223288    4      1      
iter:   5  18:08:06  -3.28  -2.30  -531.835168    4      1      
iter:   6  18:11:49  -3.93  -2.83  -531.813040    3      1      
iter:   7  18:15:34  -4.11  -2.88  -531.776615    3      1      
iter:   8  18:19:18  -4.18  -3.51  -531.769793    3      1      
iter:   9  18:23:01  -4.48  -3.56  -531.772179    3      1      
iter:  10  18:26:40  -4.85  -3.49  -531.766026    3      1      
iter:  11  18:30:24  -5.20  -3.58  -531.769732    3      1      
iter:  12  18:34:09  -5.26  -3.55  -531.770053    3      1      
iter:  13  18:37:53  -5.49  -3.51  -531.765850    2      1      
iter:  14  18:41:37  -5.63  -4.06  -531.767075    3      1      
iter:  15  18:45:17  -5.87  -3.86  -531.766605    2      1      
iter:  16  18:48:58  -5.93  -3.98  -531.764940    3      1      
iter:  17  18:52:38  -6.08  -3.89  -531.766509    2      1      
iter:  18  18:56:17  -6.32  -4.22  -531.766830    2      1      
iter:  19  18:59:46  -6.61  -4.15  -531.765951    2      1      
iter:  20  19:03:14  -7.11  -4.25  -531.766449    2      1      
iter:  21  19:06:42  -7.23  -4.52  -531.766398    2      1      
iter:  22  19:10:05  -7.16  -4.50  -531.766342    2      1      
iter:  23  19:13:34  -7.27  -4.33  -531.766698    2      1      
iter:  24  19:17:01  -7.25  -4.72  -531.766817    2      1      
iter:  25  19:20:29  -7.37  -4.64  -531.766580    2      1      
iter:  26  19:23:56  -7.30  -4.52  -531.767074    2      1      
iter:  27  19:27:24  -7.49  -4.67  -531.766824    2      1      

Converged after 27 iterations.

Dipole moment: (-54.115610, -38.410530, 0.316759) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +335.934521
Potential:     -499.646913
External:        +0.000000
XC:            -383.735339
Entropy (-ST):   -1.839051
Local:          +16.600432
--------------------------
Free energy:   -532.686350
Extrapolated:  -531.766824

Fermi level: -5.55392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.56649    0.11809
  0   343     -5.55297    0.11059
  0   344     -5.54199    0.10449
  0   345     -5.53912    0.10291

  1   342     -5.67294    0.34079
  1   343     -5.58326    0.25459
  1   344     -5.56062    0.22967
  1   345     -5.52936    0.19507



Forces in eV/Ang:
  0 O     0.00007   -0.01845    2.00017
  1 Ru   -0.00017   -0.00409   -2.37432
  2 Ru   -0.00002   -0.00908    1.49210
  3 O    -1.15782    0.00087   -0.56783
  4 O     1.15788    0.00089   -0.56785
  5 O     0.00005   -0.01814   -0.17485
  6 O    -0.00002   -0.01564    0.36983
  7 Ru    0.00004    0.00063   -0.12720
  8 Ru   -0.00009   -0.02299    0.16170
  9 O    -0.78792    0.00268    0.06702
 10 O     0.78794    0.00258    0.06698
 11 O    -0.00031   -0.01343   -0.09006
 12 O     0.00046    0.00009    0.03514
 13 Ru   -0.00010   -0.13107    0.03712
 14 Ru    0.00031    0.00300   -0.02176
 15 O    -0.01300    0.00163    0.01023
 16 O     0.01285    0.00186    0.00986
 17 O    -0.00556   -0.02173    0.18345
 18 O    -0.00028    0.00550   -0.01733
 19 Ru   -0.00365    0.03001    0.15180
 20 Ru    0.02787    0.07656   -1.13363
 21 O    -0.17674    0.24122    0.20837
 22 O     0.17428    0.24280    0.21495
 23 O     0.01854   -0.00794   -0.18606
 24 O    -0.00002   -0.00227    1.97918
 25 Ru   -0.00006    0.01915   -2.40392
 26 Ru   -0.00001    0.00138    1.51744
 27 O    -1.21394   -0.00274   -0.59416
 28 O     1.21397   -0.00273   -0.59415
 29 O     0.00000    0.00757   -0.24998
 30 O     0.00001    0.00178    0.36157
 31 Ru    0.00008    0.01483   -0.15681
 32 Ru   -0.00003   -0.05281    0.18804
 33 O    -0.84894   -0.00224    0.01687
 34 O     0.84890   -0.00223    0.01681
 35 O    -0.00048   -0.01666   -0.13300
 36 O     0.00071   -0.03061   -0.01194
 37 Ru    0.00068    0.14126    0.01716
 38 Ru    0.00069   -0.00667   -0.01764
 39 O    -0.00608    0.00744    0.00164
 40 O     0.00577    0.00728    0.00147
 41 O    -0.00132    0.01562    0.05531
 42 O    -0.00002   -0.00398   -0.01498
 43 Ru   -0.01015   -0.03650    0.11055
 44 Ru    0.00706    0.05083    0.06439
 45 O    -0.17928   -0.23362    0.15454
 46 O     0.17247   -0.23356    0.18000
 47 O     0.00542    0.00075   -0.05347
 48 O     0.00002    0.02160    1.99801
 49 Ru    0.00010   -0.01516   -2.39421
 50 Ru   -0.00003    0.00760    1.49326
 51 O    -1.21370    0.00190   -0.59347
 52 O     1.21370    0.00189   -0.59349
 53 O     0.00006    0.01100   -0.20848
 54 O     0.00002    0.01328    0.36979
 55 Ru   -0.00007   -0.01409   -0.16927
 56 Ru   -0.00020    0.07076    0.17247
 57 O    -0.86401   -0.00370    0.04052
 58 O     0.86416   -0.00366    0.04065
 59 O    -0.00052    0.02432   -0.11205
 60 O     0.00080    0.03738   -0.05011
 61 Ru   -0.00039   -0.01522    0.01290
 62 Ru    0.00082   -0.00782   -0.01360
 63 O    -0.00959    0.00148   -0.00230
 64 O     0.00965    0.00155   -0.00221
 65 O     0.00024    0.00213    0.05022
 66 O     0.00112    0.02258   -0.01147
 67 Ru   -0.00126    0.01313    0.06965
 68 Ru    0.00020   -0.07234    0.06636
 69 O     0.03228   -0.00446   -0.02425
 70 O    -0.03337   -0.00477   -0.02311
 71 O     0.00050   -0.01194   -0.06479
 72 N     0.85411   -3.51480    1.00802
 73 O    -0.72346    2.55196    5.07209
 74 N    -0.18043    0.92679   -6.07072

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O 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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.298425    2.412433   24.035199    ( 0.0000,  0.0000,  0.0000)
  73 O      2.887752    3.873815   25.567177    ( 0.0000,  0.0000,  0.0000)
  74 N      3.174427    2.821918   25.123718    ( 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  19:35:57  -3.59   +inf  -531.727993    3      1      
iter:   2  19:39:41  -4.09  -3.42  -531.763641    3      1      
iter:   3  19:43:25  -4.32  -2.67  -531.732670    3      1      
iter:   4  19:47:09  -4.41  -3.29  -531.731660    3      1      
iter:   5  19:50:54  -4.69  -3.29  -531.729780    3      1      
iter:   6  19:54:37  -5.27  -3.65  -531.727724    2      1      
iter:   7  19:58:17  -5.73  -4.14  -531.728539    2      1      
iter:   8  20:02:01  -5.73  -3.88  -531.726939    2      1      
iter:   9  20:05:44  -5.99  -4.26  -531.727059    2      1      
iter:  10  20:09:26  -5.96  -4.48  -531.726914    2      1      
iter:  11  20:13:09  -6.24  -4.38  -531.727016    2      1      
iter:  12  20:16:51  -6.60  -4.52  -531.727533    2      1      
iter:  13  20:20:35  -6.87  -4.58  -531.727351    2      1      
iter:  14  20:24:18  -7.24  -4.81  -531.727271    2      1      
iter:  15  20:27:55  -7.58  -4.90  -531.727479    2      1      

Converged after 15 iterations.

Dipole moment: (-54.114541, -38.409621, 0.297497) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +335.967280
Potential:     -499.665849
External:        +0.000000
XC:            -383.709095
Entropy (-ST):   -1.840416
Local:          +16.600393
--------------------------
Free energy:   -532.647687
Extrapolated:  -531.727479

Fermi level: -5.57061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.58296    0.11796
  0   343     -5.56930    0.11038
  0   344     -5.55892    0.10462
  0   345     -5.55604    0.10303

  1   342     -5.68955    0.34072
  1   343     -5.60006    0.25471
  1   344     -5.57725    0.22960
  1   345     -5.54635    0.19540



Forces in eV/Ang:
  0 O     0.00007   -0.01834    2.00187
  1 Ru   -0.00017   -0.00386   -2.37339
  2 Ru   -0.00002   -0.00898    1.49319
  3 O    -1.15895    0.00103   -0.56682
  4 O     1.15901    0.00105   -0.56684
  5 O     0.00005   -0.01807   -0.17550
  6 O    -0.00002   -0.01563    0.36997
  7 Ru    0.00004    0.00076   -0.12733
  8 Ru   -0.00009   -0.02295    0.16158
  9 O    -0.78818    0.00276    0.06673
 10 O     0.78819    0.00266    0.06668
 11 O    -0.00030   -0.01342   -0.09065
 12 O     0.00045    0.00005    0.03568
 13 Ru   -0.00010   -0.13075    0.03782
 14 Ru    0.00030    0.00299   -0.02066
 15 O    -0.01301    0.00166    0.01062
 16 O     0.01286    0.00188    0.01024
 17 O    -0.00565   -0.02240    0.18462
 18 O    -0.00032    0.00569   -0.01807
 19 Ru   -0.00388    0.03036    0.15859
 20 Ru    0.02846    0.07841   -1.13335
 21 O    -0.17749    0.24140    0.20813
 22 O     0.17508    0.24292    0.21466
 23 O     0.01817   -0.00874   -0.19044
 24 O    -0.00002   -0.00252    1.98082
 25 Ru   -0.00006    0.01902   -2.40307
 26 Ru   -0.00001    0.00115    1.51848
 27 O    -1.21505   -0.00285   -0.59313
 28 O     1.21508   -0.00284   -0.59312
 29 O     0.00000    0.00740   -0.25067
 30 O     0.00001    0.00166    0.36179
 31 Ru    0.00008    0.01475   -0.15699
 32 Ru   -0.00002   -0.05294    0.18794
 33 O    -0.84920   -0.00231    0.01654
 34 O     0.84916   -0.00229    0.01648
 35 O    -0.00048   -0.01672   -0.13356
 36 O     0.00070   -0.03059   -0.01132
 37 Ru    0.00071    0.14128    0.01776
 38 Ru    0.00069   -0.00665   -0.01658
 39 O    -0.00609    0.00739    0.00207
 40 O     0.00578    0.00722    0.00189
 41 O    -0.00136    0.01585    0.05734
 42 O    -0.00004   -0.00405   -0.01563
 43 Ru   -0.01071   -0.03647    0.11808
 44 Ru    0.00743    0.04994    0.06355
 45 O    -0.17911   -0.23415    0.15158
 46 O     0.17250   -0.23425    0.17656
 47 O     0.00442    0.00121   -0.05976
 48 O     0.00002    0.02171    1.99965
 49 Ru    0.00010   -0.01524   -2.39313
 50 Ru   -0.00003    0.00772    1.49430
 51 O    -1.21486    0.00184   -0.59250
 52 O     1.21486    0.00183   -0.59251
 53 O     0.00006    0.01110   -0.20911
 54 O     0.00002    0.01336    0.37009
 55 Ru   -0.00008   -0.01414   -0.16935
 56 Ru   -0.00020    0.07086    0.17244
 57 O    -0.86426   -0.00372    0.04025
 58 O     0.86441   -0.00368    0.04038
 59 O    -0.00052    0.02437   -0.11262
 60 O     0.00079    0.03734   -0.04938
 61 Ru   -0.00039   -0.01534    0.01372
 62 Ru    0.00082   -0.00783   -0.01251
 63 O    -0.00960    0.00151   -0.00185
 64 O     0.00966    0.00158   -0.00177
 65 O     0.00023    0.00213    0.05135
 66 O     0.00115    0.02242   -0.01235
 67 Ru   -0.00154    0.01274    0.07695
 68 Ru    0.00025   -0.07244    0.06460
 69 O     0.03219   -0.00414   -0.02632
 70 O    -0.03315   -0.00427   -0.02552
 71 O     0.00030   -0.01160   -0.06860
 72 N     0.88078   -3.61178    0.83523
 73 O    -0.71564    2.45090    5.05905
 74 N    -0.20840    1.14822   -5.94494

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.309225    2.412825   24.036976    ( 0.0000,  0.0000,  0.0000)
  73 O      2.888652    3.869136   25.565083    ( 0.0000,  0.0000,  0.0000)
  74 N      3.178406    2.805186   25.132512    ( 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  20:49:37  -2.73   +inf  -531.868331    3      1      
iter:   2  20:53:21  -2.24  -2.30  -548.039110    3      1      
iter:   3  20:57:04  -2.40  -1.53  -532.002566    3      1      
iter:   4  21:00:47  -3.14  -2.28  -532.081540    4      1      
iter:   5  21:04:29  -3.47  -2.31  -531.732037    3      1      
iter:   6  21:08:11  -4.13  -2.73  -531.693461    3      1      
iter:   7  21:11:52  -4.04  -2.88  -531.654196    3      1      
iter:   8  21:15:34  -4.23  -3.35  -531.643384    3      1      
iter:   9  21:19:16  -4.29  -3.59  -531.640776    3      1      
iter:  10  21:22:58  -4.96  -3.54  -531.637539    2      1      
iter:  11  21:26:37  -5.13  -3.72  -531.643978    3      1      
iter:  12  21:30:18  -5.34  -3.52  -531.640191    3      1      
iter:  13  21:33:59  -5.45  -3.71  -531.638916    3      1      
iter:  14  21:37:42  -5.44  -3.92  -531.640205    2      1      
iter:  15  21:41:23  -5.55  -3.76  -531.637882    2      1      
iter:  16  21:45:05  -5.68  -4.18  -531.638255    3      1      
iter:  17  21:48:47  -6.29  -4.29  -531.639071    2      1      
iter:  18  21:52:29  -6.24  -4.22  -531.638450    2      1      
iter:  19  21:56:04  -6.59  -4.51  -531.638696    2      1      
iter:  20  21:59:42  -6.81  -4.39  -531.639361    2      1      
iter:  21  22:03:16  -6.80  -4.17  -531.638405    2      1      
iter:  22  22:06:44  -6.92  -4.39  -531.638622    2      1      
iter:  23  22:10:12  -6.98  -4.74  -531.638724    2      1      
iter:  24  22:13:36  -7.22  -4.84  -531.638560    2      1      
iter:  25  22:17:03  -7.38  -4.86  -531.638662    2      1      
iter:  26  22:20:31  -7.66  -4.98  -531.638791    2      1      

Converged after 26 iterations.

Dipole moment: (-54.113123, -38.402435, 0.242587) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +335.198186
Potential:     -499.011078
External:        +0.000000
XC:            -383.502491
Entropy (-ST):   -1.844974
Local:          +16.599080
--------------------------
Free energy:   -532.561279
Extrapolated:  -531.638791

Fermi level: -5.61932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.63128    0.11775
  0   343     -5.61749    0.11010
  0   344     -5.60752    0.10456
  0   345     -5.60461    0.10296

  1   342     -5.73797    0.34050
  1   343     -5.64871    0.25465
  1   344     -5.62574    0.22936
  1   345     -5.59498    0.19532



Forces in eV/Ang:
  0 O     0.00007   -0.01831    2.00352
  1 Ru   -0.00018   -0.00374   -2.37478
  2 Ru   -0.00002   -0.00893    1.49188
  3 O    -1.15860    0.00105   -0.56679
  4 O     1.15866    0.00107   -0.56681
  5 O     0.00005   -0.01805   -0.17478
  6 O    -0.00002   -0.01563    0.37010
  7 Ru    0.00004    0.00089   -0.12658
  8 Ru   -0.00010   -0.02289    0.16264
  9 O    -0.78804    0.00277    0.06730
 10 O     0.78805    0.00267    0.06726
 11 O    -0.00029   -0.01341   -0.09041
 12 O     0.00045   -0.00008    0.03550
 13 Ru   -0.00008   -0.12935    0.03733
 14 Ru    0.00028    0.00309   -0.02088
 15 O    -0.01311    0.00172    0.01063
 16 O     0.01295    0.00194    0.01024
 17 O    -0.00602   -0.02361    0.18701
 18 O    -0.00040    0.00585   -0.01981
 19 Ru   -0.00450    0.03210    0.17061
 20 Ru    0.03055    0.08238   -1.12423
 21 O    -0.17832    0.24131    0.20745
 22 O     0.17601    0.24271    0.21404
 23 O     0.01803   -0.00880   -0.20095
 24 O    -0.00002   -0.00262    1.98253
 25 Ru   -0.00006    0.01895   -2.40453
 26 Ru   -0.00001    0.00100    1.51715
 27 O    -1.21470   -0.00288   -0.59310
 28 O     1.21473   -0.00288   -0.59309
 29 O     0.00000    0.00731   -0.24991
 30 O     0.00001    0.00168    0.36195
 31 Ru    0.00007    0.01468   -0.15623
 32 Ru   -0.00003   -0.05307    0.18890
 33 O    -0.84905   -0.00233    0.01713
 34 O     0.84902   -0.00231    0.01707
 35 O    -0.00048   -0.01675   -0.13333
 36 O     0.00068   -0.03048   -0.01089
 37 Ru    0.00076    0.14060    0.01692
 38 Ru    0.00072   -0.00687   -0.01708
 39 O    -0.00622    0.00735    0.00211
 40 O     0.00589    0.00719    0.00193
 41 O    -0.00139    0.01626    0.05883
 42 O     0.00003   -0.00446   -0.01698
 43 Ru   -0.01147   -0.03640    0.13402
 44 Ru    0.00750    0.04721    0.06959
 45 O    -0.18026   -0.23404    0.14965
 46 O     0.17413   -0.23428    0.17464
 47 O     0.00388    0.00141   -0.07251
 48 O     0.00002    0.02179    2.00139
 49 Ru    0.00010   -0.01529   -2.39438
 50 Ru   -0.00003    0.00782    1.49297
 51 O    -1.21452    0.00185   -0.59246
 52 O     1.21451    0.00185   -0.59248
 53 O     0.00006    0.01113   -0.20832
 54 O     0.00002    0.01334    0.37026
 55 Ru   -0.00008   -0.01419   -0.16864
 56 Ru   -0.00021    0.07096    0.17339
 57 O    -0.86415   -0.00372    0.04085
 58 O     0.86431   -0.00368    0.04098
 59 O    -0.00052    0.02439   -0.11249
 60 O     0.00079    0.03721   -0.04901
 61 Ru   -0.00039   -0.01579    0.01309
 62 Ru    0.00084   -0.00767   -0.01294
 63 O    -0.00973    0.00148   -0.00180
 64 O     0.00978    0.00156   -0.00171
 65 O     0.00021    0.00228    0.05204
 66 O     0.00120    0.02247   -0.01423
 67 Ru   -0.00159    0.01082    0.09024
 68 Ru    0.00033   -0.07274    0.06854
 69 O     0.03090   -0.00408   -0.02660
 70 O    -0.03187   -0.00412   -0.02588
 71 O     0.00022   -0.01169   -0.07545
 72 N     0.92800   -3.78240    0.79553
 73 O    -0.67717    2.12448    4.96741
 74 N    -0.26219    1.51685   -5.75400

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.321144    2.411226   24.039085    ( 0.0000,  0.0000,  0.0000)
  73 O      2.892246    3.861116   25.562768    ( 0.0000,  0.0000,  0.0000)
  74 N      3.181855    2.787464   25.140028    ( 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  22:29:09  -2.75   +inf  -531.688655    3      1      
iter:   2  22:32:53  -2.39  -2.40  -543.580554    2      1      
iter:   3  22:36:36  -2.69  -1.59  -531.608459    4      1      
iter:   4  22:40:17  -3.41  -2.82  -531.587092    3      1      
iter:   5  22:43:59  -3.87  -2.95  -531.573538    3      1      
iter:   6  22:47:40  -4.26  -3.10  -531.560176    3      1      
iter:   7  22:51:22  -4.62  -3.56  -531.556963    3      1      
iter:   8  22:55:03  -4.73  -3.62  -531.552860    3      1      
iter:   9  22:58:44  -4.95  -3.89  -531.550417    2      1      
iter:  10  23:01:55  -5.40  -3.84  -531.556196    3      1      
iter:  11  23:04:48  -5.33  -3.56  -531.551195    3      1      
iter:  12  23:07:39  -5.14  -4.01  -531.551925    3      1      
iter:  13  23:10:32  -5.56  -4.04  -531.553562    2      1      
iter:  14  23:13:24  -5.79  -3.86  -531.551932    2      1      
iter:  15  23:16:15  -6.20  -4.31  -531.552405    2      1      
iter:  16  23:19:06  -6.47  -4.49  -531.552691    2      1      
iter:  17  23:21:58  -6.52  -4.41  -531.551919    2      1      
iter:  18  23:24:49  -6.81  -4.20  -531.552340    2      1      
iter:  19  23:27:38  -6.98  -4.49  -531.552632    2      1      
iter:  20  23:30:26  -7.05  -4.52  -531.552174    2      1      
iter:  21  23:33:13  -7.06  -4.41  -531.552379    2      1      
iter:  22  23:36:01  -7.10  -4.74  -531.552411    2      1      
iter:  23  23:38:48  -7.42  -4.87  -531.552264    2      1      

Converged after 23 iterations.

Dipole moment: (-54.112215, -38.396868, 0.197922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +334.825689
Potential:     -498.670791
External:        +0.000000
XC:            -383.379074
Entropy (-ST):   -1.849285
Local:          +16.596553
--------------------------
Free energy:   -532.476906
Extrapolated:  -531.552264

Fermi level: -5.65967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67152    0.11769
  0   343     -5.65778    0.11007
  0   344     -5.64745    0.10433
  0   345     -5.64458    0.10274

  1   342     -5.77837    0.34054
  1   343     -5.68836    0.25388
  1   344     -5.66597    0.22923
  1   345     -5.63476    0.19469



Forces in eV/Ang:
  0 O     0.00007   -0.01850    2.00290
  1 Ru   -0.00018   -0.00431   -2.37999
  2 Ru   -0.00002   -0.00917    1.49263
  3 O    -1.15930    0.00083   -0.56722
  4 O     1.15936    0.00085   -0.56725
  5 O     0.00005   -0.01819   -0.17447
  6 O    -0.00001   -0.01568    0.36942
  7 Ru    0.00004    0.00054   -0.12737
  8 Ru   -0.00011   -0.02299    0.16149
  9 O    -0.78820    0.00265    0.06679
 10 O     0.78821    0.00255    0.06675
 11 O    -0.00028   -0.01343   -0.09042
 12 O     0.00045   -0.00030    0.03506
 13 Ru   -0.00002   -0.12894    0.03525
 14 Ru    0.00024    0.00303   -0.02298
 15 O    -0.01308    0.00160    0.00988
 16 O     0.01292    0.00182    0.00950
 17 O    -0.00633   -0.02476    0.18760
 18 O    -0.00054    0.00592   -0.02009
 19 Ru   -0.00487    0.03304    0.17267
 20 Ru    0.03163    0.08571   -1.11323
 21 O    -0.17840    0.24127    0.20425
 22 O     0.17621    0.24267    0.21112
 23 O     0.01884   -0.00981   -0.21349
 24 O    -0.00002   -0.00220    1.98181
 25 Ru   -0.00006    0.01927   -2.40948
 26 Ru   -0.00001    0.00151    1.51796
 27 O    -1.21543   -0.00277   -0.59356
 28 O     1.21546   -0.00276   -0.59355
 29 O     0.00001    0.00761   -0.24962
 30 O     0.00001    0.00182    0.36115
 31 Ru    0.00007    0.01489   -0.15698
 32 Ru   -0.00004   -0.05278    0.18758
 33 O    -0.84921   -0.00227    0.01667
 34 O     0.84918   -0.00225    0.01661
 35 O    -0.00048   -0.01669   -0.13333
 36 O     0.00067   -0.03027   -0.01105
 37 Ru    0.00082    0.14077    0.01462
 38 Ru    0.00074   -0.00661   -0.01916
 39 O    -0.00620    0.00741    0.00133
 40 O     0.00585    0.00725    0.00116
 41 O    -0.00140    0.01678    0.05919
 42 O     0.00006   -0.00443   -0.01697
 43 Ru   -0.01178   -0.03620    0.13826
 44 Ru    0.00742    0.04561    0.07628
 45 O    -0.18009   -0.23438    0.14380
 46 O     0.17472   -0.23513    0.16944
 47 O     0.00338    0.00236   -0.08713
 48 O     0.00002    0.02158    2.00066
 49 Ru    0.00010   -0.01506   -2.39991
 50 Ru   -0.00003    0.00754    1.49382
 51 O    -1.21517    0.00196   -0.59287
 52 O     1.21517    0.00196   -0.59289
 53 O     0.00006    0.01100   -0.20800
 54 O     0.00002    0.01328    0.36931
 55 Ru   -0.00009   -0.01405   -0.16948
 56 Ru   -0.00022    0.07078    0.17199
 57 O    -0.86431   -0.00366    0.04033
 58 O     0.86447   -0.00362    0.04046
 59 O    -0.00053    0.02436   -0.11256
 60 O     0.00078    0.03711   -0.04914
 61 Ru   -0.00037   -0.01604    0.01100
 62 Ru    0.00085   -0.00787   -0.01499
 63 O    -0.00971    0.00154   -0.00251
 64 O     0.00975    0.00162   -0.00241
 65 O     0.00021    0.00221    0.05140
 66 O     0.00123    0.02228   -0.01464
 67 Ru   -0.00160    0.00964    0.09275
 68 Ru    0.00041   -0.07306    0.07251
 69 O     0.03065   -0.00371   -0.03009
 70 O    -0.03159   -0.00361   -0.02950
 71 O     0.00016   -0.01160   -0.08444
 72 N     0.89993   -3.86044    0.66317
 73 O    -0.66108    1.91922    4.92494
 74 N    -0.25778    1.88230   -5.71176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.331389    2.412222   24.040815    ( 0.0000,  0.0000,  0.0000)
  73 O      2.894899    3.852616   25.560289    ( 0.0000,  0.0000,  0.0000)
  74 N      3.184037    2.772703   25.146100    ( 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  23:55:49  -2.88   +inf  -531.621487    3      1      
iter:   2  23:58:41  -2.58  -2.52  -540.181298    3      1      
iter:   3  00:01:32  -3.09  -1.59  -531.756045    3      1      
iter:   4  00:04:24  -3.27  -2.31  -531.464936    3      1      
iter:   5  00:07:15  -3.83  -3.07  -531.461106    3      1      
iter:   6  00:10:06  -4.21  -3.63  -531.464468    3      1      
iter:   7  00:12:58  -4.80  -3.70  -531.463394    2      1      
iter:   8  00:15:49  -4.97  -3.92  -531.465587    2      1      
iter:   9  00:18:41  -4.96  -3.86  -531.463941    2      1      
iter:  10  00:21:32  -5.17  -4.00  -531.462538    3      1      
iter:  11  00:24:24  -5.49  -3.76  -531.463352    2      1      
iter:  12  00:27:16  -5.93  -4.20  -531.463505    3      1      
iter:  13  00:30:08  -6.21  -4.02  -531.463714    2      1      
iter:  14  00:32:59  -6.78  -4.59  -531.463364    2      1      
iter:  15  00:35:51  -6.80  -4.39  -531.464276    2      1      
iter:  16  00:38:42  -6.93  -4.27  -531.464084    2      1      
iter:  17  00:41:33  -6.87  -4.49  -531.464132    2      1      
iter:  18  00:44:24  -7.19  -4.51  -531.463931    2      1      
iter:  19  00:47:13  -7.38  -4.85  -531.463962    2      1      
iter:  20  00:50:03  -7.44  -4.69  -531.463495    2      1      

Converged after 20 iterations.

Dipole moment: (-54.111833, -38.392169, 0.162491) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +334.846258
Potential:     -498.639886
External:        +0.000000
XC:            -383.338218
Entropy (-ST):   -1.852336
Local:          +16.594519
--------------------------
Free energy:   -532.389663
Extrapolated:  -531.463495

Fermi level: -5.69137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.70298    0.11756
  0   343     -5.68915    0.10988
  0   344     -5.67905    0.10428
  0   345     -5.67620    0.10270

  1   342     -5.81001    0.34049
  1   343     -5.71975    0.25355
  1   344     -5.69751    0.22904
  1   345     -5.66632    0.19453



Forces in eV/Ang:
  0 O     0.00007   -0.01872    2.00417
  1 Ru   -0.00018   -0.00461   -2.38253
  2 Ru   -0.00002   -0.00944    1.49276
  3 O    -1.15992    0.00075   -0.56700
  4 O     1.15998    0.00077   -0.56702
  5 O     0.00006   -0.01836   -0.17467
  6 O    -0.00002   -0.01576    0.36864
  7 Ru    0.00004    0.00039   -0.12829
  8 Ru   -0.00011   -0.02308    0.16044
  9 O    -0.78834    0.00262    0.06579
 10 O     0.78835    0.00253    0.06574
 11 O    -0.00028   -0.01348   -0.09100
 12 O     0.00045   -0.00050    0.03485
 13 Ru    0.00005   -0.12842    0.03494
 14 Ru    0.00021    0.00289   -0.02329
 15 O    -0.01310    0.00156    0.00929
 16 O     0.01293    0.00177    0.00890
 17 O    -0.00664   -0.02612    0.18887
 18 O    -0.00053    0.00598   -0.02099
 19 Ru   -0.00513    0.03392    0.17758
 20 Ru    0.03284    0.08990   -1.10506
 21 O    -0.17866    0.24087    0.20175
 22 O     0.17645    0.24252    0.20902
 23 O     0.01993   -0.01001   -0.22249
 24 O    -0.00002   -0.00200    1.98307
 25 Ru   -0.00006    0.01927   -2.41162
 26 Ru   -0.00001    0.00177    1.51809
 27 O    -1.21607   -0.00277   -0.59338
 28 O     1.21609   -0.00276   -0.59336
 29 O     0.00001    0.00773   -0.24979
 30 O     0.00001    0.00188    0.36038
 31 Ru    0.00006    0.01487   -0.15780
 32 Ru   -0.00004   -0.05263    0.18654
 33 O    -0.84933   -0.00228    0.01568
 34 O     0.84931   -0.00226    0.01562
 35 O    -0.00049   -0.01665   -0.13387
 36 O     0.00066   -0.03005   -0.01091
 37 Ru    0.00090    0.14095    0.01410
 38 Ru    0.00075   -0.00643   -0.01945
 39 O    -0.00619    0.00743    0.00068
 40 O     0.00581    0.00728    0.00050
 41 O    -0.00141    0.01712    0.06023
 42 O     0.00013   -0.00436   -0.01760
 43 Ru   -0.01210   -0.03608    0.14629
 44 Ru    0.00740    0.04362    0.08146
 45 O    -0.18074   -0.23426    0.13993
 46 O     0.17579   -0.23560    0.16658
 47 O     0.00331    0.00285   -0.09652
 48 O     0.00003    0.02161    2.00171
 49 Ru    0.00010   -0.01476   -2.40239
 50 Ru   -0.00003    0.00755    1.49407
 51 O    -1.21580    0.00204   -0.59264
 52 O     1.21580    0.00204   -0.59265
 53 O     0.00007    0.01103   -0.20813
 54 O     0.00002    0.01329    0.36839
 55 Ru   -0.00009   -0.01390   -0.17035
 56 Ru   -0.00023    0.07073    0.17095
 57 O    -0.86447   -0.00362    0.03936
 58 O     0.86464   -0.00358    0.03949
 59 O    -0.00053    0.02437   -0.11313
 60 O     0.00076    0.03694   -0.04889
 61 Ru   -0.00035   -0.01626    0.01065
 62 Ru    0.00087   -0.00794   -0.01519
 63 O    -0.00971    0.00156   -0.00309
 64 O     0.00974    0.00164   -0.00299
 65 O     0.00021    0.00222    0.05175
 66 O     0.00127    0.02212   -0.01549
 67 Ru   -0.00158    0.00863    0.09922
 68 Ru    0.00047   -0.07326    0.07426
 69 O     0.03013   -0.00362   -0.03219
 70 O    -0.03108   -0.00350   -0.03163
 71 O     0.00022   -0.01196   -0.09021
 72 N     0.94667   -4.04650    0.50079
 73 O    -0.72961    1.95932    5.03328
 74 N    -0.20896    2.02596   -5.62708

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.341336    2.413620   24.041270    ( 0.0000,  0.0000,  0.0000)
  73 O      2.896426    3.845084   25.558538    ( 0.0000,  0.0000,  0.0000)
  74 N      3.186532    2.758061   25.152956    ( 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  01:17:01  -2.87   +inf  -531.587823    3      1      
iter:   2  01:19:53  -2.45  -2.42  -543.541897    3      1      
iter:   3  01:22:45  -3.00  -1.53  -532.041308    3      1      
iter:   4  01:25:37  -3.02  -2.13  -531.381976    3      1      
iter:   5  01:28:29  -3.42  -2.83  -531.366718    3      1      
iter:   6  01:31:22  -3.91  -3.51  -531.379716    3      1      
iter:   7  01:34:15  -4.66  -3.21  -531.369891    3      1      
iter:   8  01:37:08  -4.83  -3.77  -531.376710    3      1      
iter:   9  01:40:00  -4.85  -3.47  -531.375355    3      1      
iter:  10  01:42:52  -5.34  -3.85  -531.371721    3      1      
iter:  11  01:45:45  -5.25  -3.57  -531.375737    3      1      
iter:  12  01:48:37  -5.24  -3.49  -531.371334    3      1      
iter:  13  01:51:30  -5.62  -3.79  -531.370684    2      1      
iter:  14  01:54:22  -5.67  -3.85  -531.371114    2      1      
iter:  15  01:57:14  -5.95  -3.95  -531.372020    2      1      
iter:  16  02:00:07  -6.47  -4.43  -531.371603    2      1      
iter:  17  02:02:59  -6.93  -4.31  -531.371619    2      1      
iter:  18  02:05:52  -6.58  -4.36  -531.372520    2      1      
iter:  19  02:08:43  -7.00  -4.22  -531.372068    2      1      
iter:  20  02:11:33  -7.11  -4.53  -531.372153    2      1      
iter:  21  02:14:22  -7.23  -4.55  -531.371790    2      1      
iter:  22  02:17:10  -7.61  -4.94  -531.372019    2      1      

Converged after 22 iterations.

Dipole moment: (-54.111435, -38.384396, 0.118027) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +334.417656
Potential:     -498.246270
External:        +0.000000
XC:            -383.207659
Entropy (-ST):   -1.854848
Local:          +16.591678
--------------------------
Free energy:   -532.299443
Extrapolated:  -531.372019

Fermi level: -5.73001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.74106    0.11725
  0   343     -5.72686    0.10936
  0   344     -5.71813    0.10452
  0   345     -5.71527    0.10294

  1   342     -5.84819    0.34012
  1   343     -5.75891    0.25412
  1   344     -5.73593    0.22880
  1   345     -5.70563    0.19527



Forces in eV/Ang:
  0 O     0.00007   -0.01854    2.00947
  1 Ru   -0.00018   -0.00440   -2.38038
  2 Ru   -0.00002   -0.00923    1.49151
  3 O    -1.15988    0.00084   -0.56621
  4 O     1.15994    0.00086   -0.56623
  5 O     0.00006   -0.01819   -0.17574
  6 O    -0.00002   -0.01570    0.36942
  7 Ru    0.00004    0.00059   -0.12643
  8 Ru   -0.00012   -0.02292    0.16275
  9 O    -0.78824    0.00269    0.06715
 10 O     0.78826    0.00260    0.06710
 11 O    -0.00027   -0.01341   -0.09101
 12 O     0.00044   -0.00065    0.03573
 13 Ru    0.00012   -0.12670    0.03693
 14 Ru    0.00020    0.00293   -0.02062
 15 O    -0.01364    0.00161    0.01062
 16 O     0.01346    0.00181    0.01022
 17 O    -0.00693   -0.02742    0.19180
 18 O    -0.00054    0.00626   -0.02337
 19 Ru   -0.00545    0.03633    0.19644
 20 Ru    0.03437    0.09506   -1.09564
 21 O    -0.18060    0.24036    0.20170
 22 O     0.17837    0.24223    0.20938
 23 O     0.02074   -0.00978   -0.22874
 24 O    -0.00002   -0.00213    1.98836
 25 Ru   -0.00006    0.01927   -2.40969
 26 Ru   -0.00001    0.00159    1.51682
 27 O    -1.21602   -0.00277   -0.59254
 28 O     1.21605   -0.00276   -0.59253
 29 O     0.00001    0.00758   -0.25089
 30 O     0.00001    0.00182    0.36110
 31 Ru    0.00005    0.01484   -0.15602
 32 Ru   -0.00005   -0.05288    0.18875
 33 O    -0.84924   -0.00230    0.01697
 34 O     0.84922   -0.00229    0.01692
 35 O    -0.00050   -0.01675   -0.13389
 36 O     0.00066   -0.02983   -0.00949
 37 Ru    0.00098    0.14008    0.01578
 38 Ru    0.00078   -0.00671   -0.01714
 39 O    -0.00672    0.00740    0.00197
 40 O     0.00632    0.00727    0.00179
 41 O    -0.00144    0.01735    0.06324
 42 O     0.00021   -0.00471   -0.01982
 43 Ru   -0.01257   -0.03686    0.17068
 44 Ru    0.00747    0.04019    0.08511
 45 O    -0.18316   -0.23388    0.13829
 46 O     0.17855   -0.23571    0.16602
 47 O     0.00322    0.00304   -0.10280
 48 O     0.00003    0.02157    2.00701
 49 Ru    0.00010   -0.01498   -2.40031
 50 Ru   -0.00003    0.00753    1.49273
 51 O    -1.21575    0.00196   -0.59185
 52 O     1.21575    0.00195   -0.59187
 53 O     0.00007    0.01101   -0.20912
 54 O     0.00002    0.01328    0.36923
 55 Ru   -0.00010   -0.01406   -0.16854
 56 Ru   -0.00023    0.07082    0.17321
 57 O    -0.86438   -0.00367    0.04069
 58 O     0.86456   -0.00363    0.04082
 59 O    -0.00054    0.02440   -0.11319
 60 O     0.00074    0.03670   -0.04736
 61 Ru   -0.00033   -0.01673    0.01254
 62 Ru    0.00090   -0.00770   -0.01281
 63 O    -0.01021    0.00154   -0.00168
 64 O     0.01022    0.00162   -0.00158
 65 O     0.00020    0.00228    0.05394
 66 O     0.00131    0.02206   -0.01814
 67 Ru   -0.00157    0.00694    0.11959
 68 Ru    0.00054   -0.07308    0.07433
 69 O     0.02799   -0.00366   -0.03187
 70 O    -0.02899   -0.00353   -0.03129
 71 O     0.00028   -0.01235   -0.09244
 72 N     0.92778   -4.20171    0.48972
 73 O    -0.77457    1.92383    5.09058
 74 N    -0.17162    2.16206   -5.64752

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.350645    2.414421   24.041559    ( 0.0000,  0.0000,  0.0000)
  73 O      2.898956    3.835756   25.556860    ( 0.0000,  0.0000,  0.0000)
  74 N      3.189659    2.743046   25.158808    ( 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  02:44:34  -2.87   +inf  -531.386317    3      1      
iter:   2  02:47:26  -2.47  -2.43  -541.430032    3      1      
iter:   3  02:50:19  -2.72  -1.62  -531.317472    3      1      
iter:   4  02:53:11  -3.66  -2.96  -531.318737    3      1      
iter:   5  02:56:03  -3.98  -2.96  -531.292247    3      1      
iter:   6  02:58:56  -4.46  -3.49  -531.291753    3      1      
iter:   7  03:01:48  -4.57  -3.38  -531.281139    3      1      
iter:   8  03:04:41  -4.86  -3.46  -531.280263    3      1      
iter:   9  03:07:33  -5.32  -3.83  -531.278511    2      1      
iter:  10  03:10:26  -5.64  -4.06  -531.282539    3      1      
iter:  11  03:13:19  -5.34  -3.66  -531.277786    3      1      
iter:  12  03:16:11  -5.26  -3.77  -531.280025    2      1      
iter:  13  03:19:04  -5.50  -4.07  -531.278701    2      1      
iter:  14  03:21:57  -6.04  -4.26  -531.279547    2      1      
iter:  15  03:24:48  -6.40  -4.16  -531.279069    2      1      
iter:  16  03:27:38  -6.67  -4.47  -531.279045    2      1      
iter:  17  03:30:29  -6.60  -4.40  -531.280002    2      1      
iter:  18  03:33:18  -6.90  -4.37  -531.279663    1      1      
iter:  19  03:36:08  -7.00  -4.74  -531.279380    2      1      
iter:  20  03:38:58  -7.22  -4.75  -531.279696    2      1      
iter:  21  03:41:46  -7.79  -4.59  -531.279566    2      1      

Converged after 21 iterations.

Dipole moment: (-54.110872, -38.378216, 0.079786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +334.194220
Potential:     -498.014161
External:        +0.000000
XC:            -383.121438
Entropy (-ST):   -1.857998
Local:          +16.590812
--------------------------
Free energy:   -532.208565
Extrapolated:  -531.279566

Fermi level: -5.76444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.77519    0.11708
  0   343     -5.76084    0.10911
  0   344     -5.75255    0.10451
  0   345     -5.74971    0.10294

  1   342     -5.88254    0.34006
  1   343     -5.79305    0.25379
  1   344     -5.77022    0.22865
  1   345     -5.73999    0.19519



Forces in eV/Ang:
  0 O     0.00007   -0.01861    2.00809
  1 Ru   -0.00019   -0.00471   -2.38338
  2 Ru   -0.00002   -0.00933    1.48966
  3 O    -1.15950    0.00077   -0.56664
  4 O     1.15956    0.00079   -0.56666
  5 O     0.00006   -0.01824   -0.17464
  6 O    -0.00002   -0.01574    0.36896
  7 Ru    0.00004    0.00033   -0.12654
  8 Ru   -0.00013   -0.02304    0.16232
  9 O    -0.78807    0.00261    0.06674
 10 O     0.78809    0.00252    0.06669
 11 O    -0.00026   -0.01344   -0.09094
 12 O     0.00045   -0.00091    0.03561
 13 Ru    0.00018   -0.12627    0.03654
 14 Ru    0.00019    0.00270   -0.02129
 15 O    -0.01321    0.00146    0.01054
 16 O     0.01301    0.00165    0.01013
 17 O    -0.00726   -0.02872    0.19360
 18 O    -0.00056    0.00622   -0.02447
 19 Ru   -0.00566    0.03740    0.20519
 20 Ru    0.03553    0.09917   -1.08448
 21 O    -0.18070    0.23979    0.20051
 22 O     0.17849    0.24188    0.20859
 23 O     0.02178   -0.01060   -0.24036
 24 O    -0.00002   -0.00197    1.98692
 25 Ru   -0.00006    0.01942   -2.41260
 26 Ru   -0.00001    0.00182    1.51498
 27 O    -1.21564   -0.00273   -0.59298
 28 O     1.21566   -0.00272   -0.59296
 29 O     0.00001    0.00771   -0.24982
 30 O     0.00001    0.00189    0.36061
 31 Ru    0.00005    0.01496   -0.15614
 32 Ru   -0.00006   -0.05265    0.18818
 33 O    -0.84906   -0.00228    0.01661
 34 O     0.84905   -0.00226    0.01655
 35 O    -0.00050   -0.01664   -0.13379
 36 O     0.00064   -0.02951   -0.00926
 37 Ru    0.00105    0.14016    0.01515
 38 Ru    0.00081   -0.00634   -0.01791
 39 O    -0.00625    0.00747    0.00185
 40 O     0.00583    0.00734    0.00167
 41 O    -0.00147    0.01758    0.06543
 42 O     0.00027   -0.00435   -0.02072
 43 Ru   -0.01284   -0.03716    0.18201
 44 Ru    0.00749    0.03824    0.09118
 45 O    -0.18322   -0.23388    0.13449
 46 O     0.17894   -0.23623    0.16342
 47 O     0.00312    0.00421   -0.11512
 48 O     0.00003    0.02149    2.00553
 49 Ru    0.00010   -0.01481   -2.40345
 50 Ru   -0.00003    0.00740    1.49094
 51 O    -1.21535    0.00199   -0.59226
 52 O     1.21535    0.00198   -0.59228
 53 O     0.00008    0.01094   -0.20799
 54 O     0.00002    0.01326    0.36870
 55 Ru   -0.00010   -0.01391   -0.16865
 56 Ru   -0.00024    0.07069    0.17253
 57 O    -0.86423   -0.00361    0.04030
 58 O     0.86441   -0.00357    0.04043
 59 O    -0.00054    0.02433   -0.11320
 60 O     0.00073    0.03647   -0.04707
 61 Ru   -0.00033   -0.01681    0.01207
 62 Ru    0.00092   -0.00787   -0.01341
 63 O    -0.00983    0.00164   -0.00173
 64 O     0.00983    0.00173   -0.00163
 65 O     0.00020    0.00230    0.05530
 66 O     0.00134    0.02171   -0.01941
 67 Ru   -0.00157    0.00618    0.12944
 68 Ru    0.00058   -0.07316    0.07688
 69 O     0.02785   -0.00331   -0.03266
 70 O    -0.02884   -0.00313   -0.03211
 71 O     0.00030   -0.01270   -0.10052
 72 N     0.91321   -4.29962    0.41303
 73 O    -0.81774    1.91096    5.16204
 74 N    -0.14218    2.37122   -5.72499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.356667    2.419985   24.043106    ( 0.0000,  0.0000,  0.0000)
  73 O      2.895506    3.830273   25.555323    ( 0.0000,  0.0000,  0.0000)
  74 N      3.190769    2.733997   25.166024    ( 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  04:02:47  -3.07   +inf  -531.246355    3      1      
iter:   2  04:05:39  -2.63  -2.50  -537.719390    3      1      
iter:   3  04:08:30  -2.77  -1.72  -531.421618    3      1      
iter:   4  04:11:22  -3.32  -2.36  -531.365744    4      1      
iter:   5  04:14:14  -3.79  -2.51  -531.224684    3      1      
iter:   6  04:17:05  -4.45  -3.01  -531.209541    3      1      
iter:   7  04:19:57  -4.36  -3.13  -531.183929    3      1      
iter:   8  04:22:48  -4.67  -3.36  -531.182063    3      1      
iter:   9  04:25:40  -5.40  -3.87  -531.183046    2      1      
iter:  10  04:28:32  -5.69  -3.84  -531.180662    2      1      
iter:  11  04:31:24  -5.70  -4.01  -531.182819    2      1      
iter:  12  04:34:16  -5.44  -3.84  -531.182463    3      1      
iter:  13  04:37:07  -5.72  -3.91  -531.182204    2      1      
iter:  14  04:39:59  -5.99  -4.06  -531.181515    2      1      
iter:  15  04:42:50  -6.20  -4.39  -531.181779    2      1      
iter:  16  04:45:42  -6.46  -4.31  -531.180448    2      1      
iter:  17  04:48:32  -6.96  -4.07  -531.181369    2      1      
iter:  18  04:51:23  -7.15  -4.75  -531.181335    2      1      
iter:  19  04:54:13  -7.15  -4.51  -531.181206    2      1      
iter:  20  04:57:01  -7.07  -4.59  -531.181271    2      1      
iter:  21  04:59:48  -7.37  -4.73  -531.181361    2      1      
iter:  22  05:02:36  -7.47  -4.92  -531.181224    2      1      

Converged after 22 iterations.

Dipole moment: (-54.110148, -38.370796, 0.044218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +334.068796
Potential:     -497.856396
External:        +0.000000
XC:            -383.052170
Entropy (-ST):   -1.861517
Local:          +16.589304
--------------------------
Free energy:   -532.111982
Extrapolated:  -531.181224

Fermi level: -5.79629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.80687    0.11698
  0   343     -5.79267    0.10910
  0   344     -5.78402    0.10430
  0   345     -5.78112    0.10270

  1   342     -5.91438    0.34004
  1   343     -5.82440    0.25325
  1   344     -5.80194    0.22850
  1   345     -5.77131    0.19461



Forces in eV/Ang:
  0 O     0.00007   -0.01844    2.00757
  1 Ru   -0.00019   -0.00442   -2.38610
  2 Ru   -0.00002   -0.00912    1.49145
  3 O    -1.16015    0.00087   -0.56638
  4 O     1.16021    0.00089   -0.56640
  5 O     0.00006   -0.01814   -0.17416
  6 O    -0.00002   -0.01571    0.36857
  7 Ru    0.00004    0.00067   -0.12715
  8 Ru   -0.00014   -0.02283    0.16162
  9 O    -0.78835    0.00270    0.06663
 10 O     0.78837    0.00261    0.06658
 11 O    -0.00026   -0.01339   -0.09107
 12 O     0.00045   -0.00109    0.03497
 13 Ru    0.00021   -0.12480    0.03467
 14 Ru    0.00017    0.00291   -0.02310
 15 O    -0.01325    0.00161    0.00987
 16 O     0.01304    0.00180    0.00946
 17 O    -0.00752   -0.02997    0.19385
 18 O    -0.00055    0.00662   -0.02485
 19 Ru   -0.00579    0.03975    0.20693
 20 Ru    0.03672    0.10382   -1.07597
 21 O    -0.18099    0.24019    0.19737
 22 O     0.17875    0.24250    0.20576
 23 O     0.02259   -0.01070   -0.25184
 24 O    -0.00002   -0.00226    1.98646
 25 Ru   -0.00006    0.01930   -2.41558
 26 Ru   -0.00001    0.00145    1.51673
 27 O    -1.21627   -0.00277   -0.59271
 28 O     1.21630   -0.00276   -0.59269
 29 O     0.00002    0.00747   -0.24934
 30 O     0.00001    0.00183    0.36026
 31 Ru    0.00004    0.01482   -0.15674
 32 Ru   -0.00006   -0.05292    0.18746
 33 O    -0.84933   -0.00233    0.01648
 34 O     0.84933   -0.00231    0.01642
 35 O    -0.00050   -0.01674   -0.13393
 36 O     0.00064   -0.02949   -0.00961
 37 Ru    0.00116    0.13977    0.01311
 38 Ru    0.00083   -0.00673   -0.01989
 39 O    -0.00630    0.00740    0.00117
 40 O     0.00586    0.00728    0.00099
 41 O    -0.00151    0.01762    0.06533
 42 O     0.00033   -0.00517   -0.02095
 43 Ru   -0.01327   -0.03795    0.18750
 44 Ru    0.00770    0.03525    0.09598
 45 O    -0.18417   -0.23473    0.12914
 46 O     0.17982   -0.23730    0.15920
 47 O     0.00329    0.00388   -0.12694
 48 O     0.00003    0.02160    2.00513
 49 Ru    0.00010   -0.01498   -2.40597
 50 Ru   -0.00003    0.00755    1.49263
 51 O    -1.21601    0.00193   -0.59203
 52 O     1.21600    0.00193   -0.59204
 53 O     0.00008    0.01106   -0.20744
 54 O     0.00002    0.01328    0.36844
 55 Ru   -0.00011   -0.01410   -0.16926
 56 Ru   -0.00025    0.07077    0.17181
 57 O    -0.86454   -0.00365    0.04021
 58 O     0.86473   -0.00361    0.04034
 59 O    -0.00055    0.02439   -0.11339
 60 O     0.00074    0.03644   -0.04733
 61 Ru   -0.00033   -0.01737    0.00993
 62 Ru    0.00094   -0.00771   -0.01545
 63 O    -0.00980    0.00156   -0.00242
 64 O     0.00980    0.00165   -0.00232
 65 O     0.00021    0.00236    0.05434
 66 O     0.00137    0.02201   -0.01996
 67 Ru   -0.00157    0.00465    0.13019
 68 Ru    0.00061   -0.07274    0.07927
 69 O     0.02741   -0.00337   -0.03566
 70 O    -0.02842   -0.00322   -0.03507
 71 O     0.00035   -0.01239   -0.10840
 72 N     0.95863   -4.41468    0.39269
 73 O    -0.87549    1.97397    5.27373
 74 N    -0.11907    2.39389   -5.81323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.364957    2.421845   24.041635    ( 0.0000,  0.0000,  0.0000)
  73 O      2.899014    3.818890   25.553773    ( 0.0000,  0.0000,  0.0000)
  74 N      3.195093    2.719244   25.169525    ( 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  05:30:17  -2.88   +inf  -531.225500    3      1      
iter:   2  05:33:09  -2.65  -2.55  -538.681104    3      1      
iter:   3  05:36:02  -3.19  -1.62  -531.411025    3      1      
iter:   4  05:38:54  -3.35  -2.28  -531.089199    3      1      
iter:   5  05:41:46  -3.79  -3.06  -531.086831    3      1      
iter:   6  05:44:38  -4.15  -3.54  -531.095173    3      1      
iter:   7  05:47:29  -4.82  -3.33  -531.087830    2      1      
iter:   8  05:50:22  -5.07  -3.70  -531.091782    2      1      
iter:   9  05:53:14  -5.24  -3.70  -531.090208    2      1      
iter:  10  05:56:06  -5.40  -3.96  -531.088101    2      1      
iter:  11  05:58:58  -5.35  -3.66  -531.089828    3      1      
iter:  12  06:01:50  -5.64  -3.86  -531.088501    3      1      
iter:  13  06:04:42  -6.10  -4.03  -531.089100    2      1      
iter:  14  06:07:33  -6.55  -4.58  -531.088958    2      1      
iter:  15  06:10:26  -6.58  -4.62  -531.089606    2      1      
iter:  16  06:13:18  -6.96  -4.30  -531.088439    2      1      
iter:  17  06:16:10  -6.62  -4.24  -531.089504    2      1      
iter:  18  06:19:01  -7.05  -4.40  -531.089164    2      1      
iter:  19  06:21:49  -7.11  -4.87  -531.088862    2      1      
iter:  20  06:24:37  -7.52  -4.65  -531.088965    2      1      

Converged after 20 iterations.

Dipole moment: (-54.109562, -38.365485, 0.010263) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +334.073805
Potential:     -497.812619
External:        +0.000000
XC:            -383.008722
Entropy (-ST):   -1.863716
Local:          +16.590428
--------------------------
Free energy:   -532.020823
Extrapolated:  -531.088965

Fermi level: -5.82606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.83629    0.11679
  0   343     -5.82188    0.10879
  0   344     -5.81373    0.10427
  0   345     -5.81084    0.10267

  1   342     -5.94380    0.33977
  1   343     -5.85436    0.25345
  1   344     -5.83147    0.22823
  1   345     -5.80113    0.19467



Forces in eV/Ang:
  0 O     0.00007   -0.01842    2.01122
  1 Ru   -0.00020   -0.00446   -2.38378
  2 Ru   -0.00002   -0.00913    1.49158
  3 O    -1.16037    0.00088   -0.56564
  4 O     1.16043    0.00090   -0.56566
  5 O     0.00007   -0.01812   -0.17376
  6 O    -0.00002   -0.01574    0.36883
  7 Ru    0.00004    0.00064   -0.12679
  8 Ru   -0.00015   -0.02279    0.16242
  9 O    -0.78835    0.00270    0.06675
 10 O     0.78837    0.00260    0.06669
 11 O    -0.00025   -0.01341   -0.09119
 12 O     0.00045   -0.00129    0.03488
 13 Ru    0.00029   -0.12357    0.03487
 14 Ru    0.00015    0.00285   -0.02257
 15 O    -0.01341    0.00152    0.00955
 16 O     0.01318    0.00172    0.00913
 17 O    -0.00790   -0.03143    0.19514
 18 O    -0.00057    0.00681   -0.02623
 19 Ru   -0.00616    0.04098    0.21337
 20 Ru    0.03866    0.10907   -1.06516
 21 O    -0.18128    0.23949    0.19571
 22 O     0.17911    0.24198    0.20439
 23 O     0.02317   -0.01100   -0.25933
 24 O    -0.00002   -0.00223    1.99008
 25 Ru   -0.00006    0.01931   -2.41323
 26 Ru   -0.00001    0.00150    1.51690
 27 O    -1.21649   -0.00276   -0.59200
 28 O     1.21652   -0.00275   -0.59198
 29 O     0.00002    0.00746   -0.24888
 30 O     0.00001    0.00184    0.36049
 31 Ru    0.00004    0.01484   -0.15637
 32 Ru   -0.00006   -0.05289    0.18827
 33 O    -0.84931   -0.00232    0.01654
 34 O     0.84931   -0.00230    0.01647
 35 O    -0.00051   -0.01671   -0.13400
 36 O     0.00062   -0.02915   -0.00915
 37 Ru    0.00129    0.13936    0.01317
 38 Ru    0.00084   -0.00667   -0.01939
 39 O    -0.00643    0.00748    0.00082
 40 O     0.00595    0.00738    0.00063
 41 O    -0.00154    0.01780    0.06688
 42 O     0.00039   -0.00508   -0.02209
 43 Ru   -0.01391   -0.03807    0.19747
 44 Ru    0.00792    0.03290    0.09985
 45 O    -0.18472   -0.23436    0.12502
 46 O     0.18069   -0.23732    0.15611
 47 O     0.00310    0.00457   -0.13467
 48 O     0.00004    0.02156    2.00867
 49 Ru    0.00010   -0.01497   -2.40371
 50 Ru   -0.00003    0.00751    1.49282
 51 O    -1.21624    0.00190   -0.59128
 52 O     1.21624    0.00190   -0.59130
 53 O     0.00008    0.01107   -0.20690
 54 O     0.00002    0.01329    0.36870
 55 Ru   -0.00011   -0.01412   -0.16888
 56 Ru   -0.00027    0.07070    0.17265
 57 O    -0.86456   -0.00365    0.04033
 58 O     0.86476   -0.00362    0.04046
 59 O    -0.00055    0.02438   -0.11348
 60 O     0.00072    0.03613   -0.04670
 61 Ru   -0.00032   -0.01766    0.01005
 62 Ru    0.00097   -0.00774   -0.01487
 63 O    -0.00996    0.00159   -0.00260
 64 O     0.00994    0.00167   -0.00250
 65 O     0.00020    0.00229    0.05507
 66 O     0.00142    0.02168   -0.02133
 67 Ru   -0.00165    0.00357    0.13820
 68 Ru    0.00067   -0.07277    0.07975
 69 O     0.02672   -0.00330   -0.03685
 70 O    -0.02769   -0.00310   -0.03629
 71 O     0.00034   -0.01284   -0.11257
 72 N     0.99770   -4.58657    0.25804
 73 O    -0.94142    2.00164    5.43775
 74 N    -0.08040    2.47299   -5.86023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.371379    2.426826   24.041527    ( 0.0000,  0.0000,  0.0000)
  73 O      2.897250    3.811146   25.552635    ( 0.0000,  0.0000,  0.0000)
  74 N      3.197673    2.708544   25.175438    ( 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  06:49:24  -3.05   +inf  -530.979555    3      1      
iter:   2  06:52:15  -3.46  -3.11  -531.081005    3      1      
iter:   3  06:55:07  -3.38  -2.69  -531.922157    3      1      
iter:   4  06:57:59  -3.44  -2.05  -531.008729    3      1      
iter:   5  07:00:51  -4.12  -3.11  -531.001162    3      1      
iter:   6  07:03:42  -4.77  -3.45  -530.996172    3      1      
iter:   7  07:06:34  -4.91  -3.62  -530.995767    3      1      
iter:   8  07:09:25  -5.31  -3.41  -530.989739    2      1      
iter:   9  07:12:17  -5.50  -4.13  -530.991014    2      1      
iter:  10  07:15:09  -5.24  -3.79  -530.989184    3      1      
iter:  11  07:18:00  -5.33  -3.87  -530.989153    3      1      
iter:  12  07:20:52  -5.57  -3.99  -530.989152    2      1      
iter:  13  07:23:44  -6.11  -4.53  -530.989721    2      1      
iter:  14  07:26:36  -6.37  -4.26  -530.988215    2      1      
iter:  15  07:29:27  -6.57  -4.00  -530.989480    2      1      
iter:  16  07:32:18  -6.54  -4.58  -530.989161    2      1      
iter:  17  07:35:10  -6.68  -4.51  -530.989231    2      1      
iter:  18  07:37:59  -6.99  -4.62  -530.989119    2      1      
iter:  19  07:40:47  -7.16  -4.76  -530.989337    2      1      
iter:  20  07:43:35  -7.28  -4.90  -530.988944    2      1      
iter:  21  07:46:22  -7.36  -4.54  -530.989276    2      1      
iter:  22  07:49:10  -7.60  -5.14  -530.989202    2      1      

Converged after 22 iterations.

Dipole moment: (-54.108656, -38.358200, -0.026615) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +333.906462
Potential:     -497.623966
External:        +0.000000
XC:            -382.927950
Entropy (-ST):   -1.866394
Local:          +16.589449
--------------------------
Free energy:   -531.922399
Extrapolated:  -530.989202

Fermi level: -5.85874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.86862    0.11660
  0   343     -5.85406    0.10851
  0   344     -5.84644    0.10429
  0   345     -5.84355    0.10269

  1   342     -5.97629    0.33962
  1   343     -5.88695    0.25337
  1   344     -5.86399    0.22806
  1   345     -5.83387    0.19474



Forces in eV/Ang:
  0 O     0.00007   -0.01847    2.01260
  1 Ru   -0.00020   -0.00459   -2.38505
  2 Ru   -0.00002   -0.00920    1.49082
  3 O    -1.16042    0.00083   -0.56560
  4 O     1.16048    0.00085   -0.56562
  5 O     0.00007   -0.01816   -0.17352
  6 O    -0.00002   -0.01574    0.36866
  7 Ru    0.00004    0.00055   -0.12632
  8 Ru   -0.00016   -0.02281    0.16289
  9 O    -0.78833    0.00268    0.06695
 10 O     0.78836    0.00258    0.06690
 11 O    -0.00024   -0.01340   -0.09121
 12 O     0.00046   -0.00154    0.03494
 13 Ru    0.00034   -0.12254    0.03482
 14 Ru    0.00013    0.00273   -0.02268
 15 O    -0.01340    0.00147    0.00965
 16 O     0.01316    0.00167    0.00923
 17 O    -0.00820   -0.03279    0.19611
 18 O    -0.00059    0.00691   -0.02750
 19 Ru   -0.00636    0.04257    0.22246
 20 Ru    0.04002    0.11355   -1.05480
 21 O    -0.18191    0.23906    0.19451
 22 O     0.17979    0.24172    0.20345
 23 O     0.02384   -0.01154   -0.26880
 24 O    -0.00002   -0.00217    1.99147
 25 Ru   -0.00006    0.01932   -2.41440
 26 Ru   -0.00001    0.00157    1.51613
 27 O    -1.21655   -0.00275   -0.59196
 28 O     1.21658   -0.00274   -0.59194
 29 O     0.00002    0.00751   -0.24868
 30 O     0.00001    0.00186    0.36032
 31 Ru    0.00003    0.01487   -0.15587
 32 Ru   -0.00007   -0.05282    0.18869
 33 O    -0.84929   -0.00232    0.01675
 34 O     0.84930   -0.00230    0.01669
 35 O    -0.00051   -0.01667   -0.13405
 36 O     0.00061   -0.02885   -0.00873
 37 Ru    0.00142    0.13909    0.01290
 38 Ru    0.00087   -0.00656   -0.01961
 39 O    -0.00637    0.00750    0.00082
 40 O     0.00586    0.00741    0.00064
 41 O    -0.00159    0.01792    0.06855
 42 O     0.00044   -0.00500   -0.02320
 43 Ru   -0.01442   -0.03853    0.20961
 44 Ru    0.00818    0.03058    0.10295
 45 O    -0.18573   -0.23457    0.12079
 46 O     0.18171   -0.23774    0.15309
 47 O     0.00318    0.00541   -0.14430
 48 O     0.00004    0.02156    2.01000
 49 Ru    0.00009   -0.01485   -2.40496
 50 Ru   -0.00003    0.00750    1.49208
 51 O    -1.21628    0.00194   -0.59125
 52 O     1.21628    0.00194   -0.59126
 53 O     0.00009    0.01105   -0.20663
 54 O     0.00002    0.01328    0.36848
 55 Ru   -0.00012   -0.01405   -0.16840
 56 Ru   -0.00028    0.07063    0.17297
 57 O    -0.86456   -0.00363    0.04053
 58 O     0.86476   -0.00360    0.04066
 59 O    -0.00056    0.02434   -0.11363
 60 O     0.00072    0.03590   -0.04615
 61 Ru   -0.00033   -0.01787    0.00987
 62 Ru    0.00099   -0.00778   -0.01495
 63 O    -0.00995    0.00162   -0.00244
 64 O     0.00992    0.00170   -0.00234
 65 O     0.00021    0.00229    0.05596
 66 O     0.00145    0.02146   -0.02279
 67 Ru   -0.00171    0.00247    0.14818
 68 Ru    0.00069   -0.07265    0.08044
 69 O     0.02594   -0.00314   -0.03785
 70 O    -0.02690   -0.00293   -0.03727
 71 O     0.00035   -0.01319   -0.11797
 72 N     1.04159   -4.66072    0.26881
 73 O    -0.99545    2.07652    5.57359
 74 N    -0.08295    2.53248   -5.99161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.376148    2.435869   24.041331    ( 0.0000,  0.0000,  0.0000)
  73 O      2.892414    3.803999   25.552554    ( 0.0000,  0.0000,  0.0000)
  74 N      3.199163    2.701251   25.181314    ( 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  08:16:37  -3.08   +inf  -530.875719    3      1      
iter:   2  08:19:29  -3.28  -2.97  -531.751474    3      1      
iter:   3  08:22:20  -3.28  -2.15  -531.277307    3      1      
iter:   4  08:25:12  -3.67  -2.24  -530.917531    3      1      
iter:   5  08:28:04  -4.18  -2.93  -530.901330    3      1      
iter:   6  08:30:55  -4.78  -3.43  -530.897002    3      1      
iter:   7  08:33:46  -5.02  -3.45  -530.888125    3      1      
iter:   8  08:36:38  -5.21  -3.78  -530.885971    2      1      
iter:   9  08:39:30  -5.51  -4.06  -530.890506    2      1      
iter:  10  08:42:23  -5.58  -3.54  -530.882932    3      1      
iter:  11  08:45:14  -5.52  -3.57  -530.885051    2      1      
iter:  12  08:48:05  -5.56  -4.15  -530.887121    2      1      
iter:  13  08:50:57  -5.75  -3.74  -530.885418    2      1      
iter:  14  08:53:49  -6.17  -4.36  -530.885143    2      1      
iter:  15  08:56:40  -6.48  -4.44  -530.885717    2      1      
iter:  16  08:59:56  -6.84  -4.50  -530.885230    2      1      
iter:  17  09:03:20  -7.05  -4.55  -530.885504    2      1      
iter:  18  09:06:44  -7.18  -4.63  -530.886054    2      1      
iter:  19  09:10:08  -7.08  -4.28  -530.885569    2      1      
iter:  20  09:13:32  -7.20  -4.75  -530.885389    2      1      
iter:  21  09:16:52  -7.47  -4.61  -530.885629    2      1      

Converged after 21 iterations.

Dipole moment: (-54.107888, -38.351071, -0.058036) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +333.867740
Potential:     -497.526684
External:        +0.000000
XC:            -382.883216
Entropy (-ST):   -1.868946
Local:          +16.591004
--------------------------
Free energy:   -531.820102
Extrapolated:  -530.885629

Fermi level: -5.88683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.89638    0.11641
  0   343     -5.88179    0.10831
  0   344     -5.87466    0.10436
  0   345     -5.87175    0.10275

  1   342     -6.00434    0.33959
  1   343     -5.91477    0.25307
  1   344     -5.89194    0.22790
  1   345     -5.86206    0.19484



Forces in eV/Ang:
  0 O     0.00006   -0.01835    2.01189
  1 Ru   -0.00021   -0.00445   -2.38827
  2 Ru   -0.00002   -0.00904    1.49123
  3 O    -1.16056    0.00091   -0.56561
  4 O     1.16062    0.00092   -0.56563
  5 O     0.00007   -0.01807   -0.17394
  6 O    -0.00003   -0.01573    0.36764
  7 Ru    0.00004    0.00073   -0.12761
  8 Ru   -0.00017   -0.02269    0.16143
  9 O    -0.78830    0.00270    0.06648
 10 O     0.78833    0.00261    0.06642
 11 O    -0.00023   -0.01338   -0.09158
 12 O     0.00047   -0.00179    0.03507
 13 Ru    0.00040   -0.12123    0.03570
 14 Ru    0.00011    0.00276   -0.02171
 15 O    -0.01338    0.00152    0.01016
 16 O     0.01311    0.00172    0.00974
 17 O    -0.00848   -0.03423    0.19714
 18 O    -0.00056    0.00719   -0.02828
 19 Ru   -0.00643    0.04473    0.23150
 20 Ru    0.04125    0.11903   -1.04390
 21 O    -0.18285    0.23913    0.19301
 22 O     0.18072    0.24212    0.20230
 23 O     0.02464   -0.01189   -0.27731
 24 O    -0.00002   -0.00233    1.99078
 25 Ru   -0.00006    0.01928   -2.41782
 26 Ru   -0.00001    0.00136    1.51651
 27 O    -1.21668   -0.00276   -0.59195
 28 O     1.21671   -0.00275   -0.59193
 29 O     0.00002    0.00737   -0.24911
 30 O     0.00001    0.00185    0.35931
 31 Ru    0.00002    0.01480   -0.15718
 32 Ru   -0.00007   -0.05299    0.18716
 33 O    -0.84925   -0.00234    0.01626
 34 O     0.84926   -0.00232    0.01620
 35 O    -0.00051   -0.01670   -0.13442
 36 O     0.00059   -0.02865   -0.00833
 37 Ru    0.00161    0.13883    0.01359
 38 Ru    0.00088   -0.00670   -0.01878
 39 O    -0.00633    0.00749    0.00131
 40 O     0.00579    0.00740    0.00113
 41 O    -0.00164    0.01779    0.07057
 42 O     0.00048   -0.00548   -0.02384
 43 Ru   -0.01491   -0.03945    0.22233
 44 Ru    0.00855    0.02740    0.10696
 45 O    -0.18702   -0.23527    0.11547
 46 O     0.18274   -0.23870    0.14955
 47 O     0.00350    0.00579   -0.15320
 48 O     0.00004    0.02161    2.00931
 49 Ru    0.00009   -0.01496   -2.40812
 50 Ru   -0.00003    0.00756    1.49242
 51 O    -1.21641    0.00188   -0.59127
 52 O     1.21641    0.00188   -0.59128
 53 O     0.00009    0.01112   -0.20695
 54 O     0.00002    0.01328    0.36754
 55 Ru   -0.00012   -0.01414   -0.16965
 56 Ru   -0.00029    0.07066    0.17142
 57 O    -0.86454   -0.00363    0.04010
 58 O     0.86475   -0.00360    0.04023
 59 O    -0.00056    0.02434   -0.11404
 60 O     0.00072    0.03571   -0.04564
 61 Ru   -0.00034   -0.01830    0.01065
 62 Ru    0.00102   -0.00771   -0.01416
 63 O    -0.00985    0.00160   -0.00196
 64 O     0.00982    0.00168   -0.00186
 65 O     0.00023    0.00235    0.05711
 66 O     0.00148    0.02156   -0.02375
 67 Ru   -0.00176    0.00129    0.15692
 68 Ru    0.00071   -0.07213    0.08168
 69 O     0.02513   -0.00305   -0.03957
 70 O    -0.02607   -0.00288   -0.03893
 71 O     0.00039   -0.01328   -0.12324
 72 N     1.06366   -4.77952    0.24737
 73 O    -1.04924    2.26577    5.75724
 74 N    -0.05280    2.49282   -6.14818

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.379615    2.446790   24.041331    ( 0.0000,  0.0000,  0.0000)
  73 O      2.885255    3.799428   25.552968    ( 0.0000,  0.0000,  0.0000)
  74 N      3.200061    2.695744   25.188433    ( 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  09:41:53  -3.01   +inf  -530.825327    3      1      
iter:   2  09:45:16  -2.80  -2.59  -533.441627    3      1      
iter:   3  09:48:40  -2.58  -1.91  -534.669835    3      1      
iter:   4  09:52:04  -2.87  -1.77  -531.194112    4      1      
iter:   5  09:55:29  -3.23  -2.29  -530.848394    4      1      
iter:   6  09:58:53  -3.88  -3.03  -530.829090    3      1      
iter:   7  10:02:14  -4.26  -3.11  -530.827012    3      1      
iter:   8  10:05:32  -4.09  -2.96  -530.768956    3      1      
iter:   9  10:08:55  -4.16  -3.15  -530.786305    3      1      
iter:  10  10:12:17  -4.82  -3.56  -530.798659    2      1      
iter:  11  10:15:40  -5.08  -3.20  -530.777221    3      1      
iter:  12  10:19:03  -5.08  -3.75  -530.774900    3      1      
iter:  13  10:22:26  -5.49  -3.87  -530.779081    3      1      
iter:  14  10:25:50  -5.55  -3.74  -530.778694    3      1      
iter:  15  10:29:13  -5.84  -3.84  -530.778400    3      1      
iter:  16  10:32:37  -5.93  -3.77  -530.776907    2      1      
iter:  17  10:36:00  -5.95  -4.31  -530.777842    2      1      
iter:  18  10:39:20  -6.30  -4.17  -530.776952    2      1      
iter:  19  10:42:40  -7.02  -4.62  -530.777287    2      1      
iter:  20  10:45:58  -7.12  -4.56  -530.776931    2      1      
iter:  21  10:49:09  -6.93  -4.61  -530.776989    2      1      
iter:  22  10:52:14  -7.25  -4.67  -530.777072    2      1      
iter:  23  10:55:25  -7.32  -4.78  -530.777340    2      1      
iter:  24  10:58:37  -7.41  -4.84  -530.776984    2      1      

Converged after 24 iterations.

Dipole moment: (-54.106741, -38.342549, -0.094451) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +333.593531
Potential:     -497.244171
External:        +0.000000
XC:            -382.780794
Entropy (-ST):   -1.872187
Local:          +16.590544
--------------------------
Free energy:   -531.713077
Extrapolated:  -530.776984

Fermi level: -5.91964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.92885    0.11623
  0   343     -5.91432    0.10816
  0   344     -5.90721    0.10422
  0   345     -5.90426    0.10259

  1   342     -6.03702    0.33949
  1   343     -5.94725    0.25271
  1   344     -5.92461    0.22775
  1   345     -5.89452    0.19447



Forces in eV/Ang:
  0 O     0.00006   -0.01829    2.01294
  1 Ru   -0.00021   -0.00430   -2.39119
  2 Ru   -0.00001   -0.00900    1.48982
  3 O    -1.16072    0.00100   -0.56617
  4 O     1.16078    0.00101   -0.56619
  5 O     0.00008   -0.01803   -0.17357
  6 O    -0.00003   -0.01574    0.36765
  7 Ru    0.00004    0.00089   -0.12680
  8 Ru   -0.00019   -0.02262    0.16203
  9 O    -0.78834    0.00278    0.06638
 10 O     0.78837    0.00269    0.06632
 11 O    -0.00023   -0.01336   -0.09161
 12 O     0.00047   -0.00209    0.03449
 13 Ru    0.00047   -0.11971    0.03318
 14 Ru    0.00010    0.00271   -0.02403
 15 O    -0.01356    0.00157    0.00946
 16 O     0.01329    0.00177    0.00901
 17 O    -0.00880   -0.03582    0.19559
 18 O    -0.00052    0.00730   -0.02933
 19 Ru   -0.00672    0.04680    0.23777
 20 Ru    0.04318    0.12546   -1.03093
 21 O    -0.18330    0.23921    0.19186
 22 O     0.18126    0.24232    0.20117
 23 O     0.02440   -0.01191   -0.28569
 24 O    -0.00002   -0.00252    1.99181
 25 Ru   -0.00006    0.01913   -2.42077
 26 Ru   -0.00000    0.00120    1.51510
 27 O    -1.21684   -0.00283   -0.59251
 28 O     1.21686   -0.00282   -0.59249
 29 O     0.00002    0.00719   -0.24870
 30 O     0.00000    0.00179    0.35940
 31 Ru    0.00001    0.01468   -0.15639
 32 Ru   -0.00007   -0.05310    0.18777
 33 O    -0.84928   -0.00240    0.01614
 34 O     0.84930   -0.00238    0.01608
 35 O    -0.00052   -0.01678   -0.13443
 36 O     0.00055   -0.02839   -0.00854
 37 Ru    0.00182    0.13823    0.01077
 38 Ru    0.00091   -0.00689   -0.02133
 39 O    -0.00646    0.00742    0.00051
 40 O     0.00589    0.00735    0.00031
 41 O    -0.00173    0.01781    0.07006
 42 O     0.00055   -0.00585   -0.02478
 43 Ru   -0.01585   -0.04008    0.23348
 44 Ru    0.00906    0.02401    0.11529
 45 O    -0.18865   -0.23593    0.11235
 46 O     0.18418   -0.23929    0.14729
 47 O     0.00365    0.00565   -0.16121
 48 O     0.00005    0.02173    2.01030
 49 Ru    0.00009   -0.01495   -2.41090
 50 Ru   -0.00003    0.00769    1.49100
 51 O    -1.21659    0.00185   -0.59185
 52 O     1.21659    0.00186   -0.59186
 53 O     0.00010    0.01125   -0.20646
 54 O     0.00002    0.01335    0.36766
 55 Ru   -0.00013   -0.01418   -0.16886
 56 Ru   -0.00030    0.07071    0.17198
 57 O    -0.86461   -0.00365    0.04004
 58 O     0.86483   -0.00362    0.04017
 59 O    -0.00058    0.02441   -0.11409
 60 O     0.00070    0.03550   -0.04576
 61 Ru   -0.00036   -0.01864    0.00783
 62 Ru    0.00104   -0.00751   -0.01663
 63 O    -0.00996    0.00162   -0.00273
 64 O     0.00993    0.00170   -0.00265
 65 O     0.00023    0.00244    0.05606
 66 O     0.00154    0.02172   -0.02495
 67 Ru   -0.00188   -0.00005    0.16327
 68 Ru    0.00069   -0.07199    0.08548
 69 O     0.02433   -0.00322   -0.04035
 70 O    -0.02522   -0.00306   -0.03965
 71 O     0.00038   -0.01319   -0.12787
 72 N     1.08313   -4.86246    0.26012
 73 O    -1.12059    2.34601    5.90040
 74 N     0.00433    2.49502   -6.31519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.381865    2.459266   24.040402    ( 0.0000,  0.0000,  0.0000)
  73 O      2.876890    3.794095   25.553992    ( 0.0000,  0.0000,  0.0000)
  74 N      3.202930    2.691192   25.195295    ( 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  11:08:18  -2.96   +inf  -530.720088    3      1      
iter:   2  11:11:42  -2.96  -2.62  -531.903614    3      1      
iter:   3  11:15:06  -2.84  -2.02  -532.851492    3      1      
iter:   4  11:18:28  -3.08  -1.95  -530.822876    3      1      
iter:   5  11:21:51  -3.55  -2.48  -530.709240    3      1      
iter:   6  11:25:15  -4.16  -3.06  -530.692442    3      1      
iter:   7  11:28:39  -4.32  -3.16  -530.665174    3      1      
iter:   8  11:32:03  -4.95  -3.52  -530.667384    2      1      
iter:   9  11:35:26  -5.18  -3.93  -530.670693    2      1      
iter:  10  11:38:41  -5.48  -3.47  -530.664499    2      1      
iter:  11  11:42:05  -5.52  -3.74  -530.664466    3      1      
iter:  12  11:45:28  -5.49  -3.77  -530.665435    3      1      
iter:  13  11:48:50  -5.52  -4.15  -530.666520    2      1      
iter:  14  11:52:13  -5.74  -3.88  -530.664811    2      1      
iter:  15  11:55:36  -6.05  -4.24  -530.665362    2      1      
iter:  16  11:58:59  -6.29  -4.45  -530.665693    2      1      
iter:  17  12:02:19  -6.70  -4.41  -530.665233    2      1      
iter:  18  12:05:37  -6.95  -4.49  -530.665041    2      1      
iter:  19  12:08:56  -7.39  -4.26  -530.665489    2      1      
iter:  20  12:12:08  -7.50  -4.67  -530.665284    2      1      

Converged after 20 iterations.

Dipole moment: (-54.105069, -38.334244, -0.131064) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +333.382382
Potential:     -497.015204
External:        +0.000000
XC:            -382.687559
Entropy (-ST):   -1.875212
Local:          +16.592702
--------------------------
Free energy:   -531.602890
Extrapolated:  -530.665284

Fermi level: -5.95169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.96060    0.11606
  0   343     -5.94591    0.10790
  0   344     -5.93931    0.10424
  0   345     -5.93641    0.10264

  1   342     -6.06888    0.33932
  1   343     -5.97910    0.25249
  1   344     -5.95646    0.22752
  1   345     -5.92671    0.19461



Forces in eV/Ang:
  0 O     0.00006   -0.01840    2.01271
  1 Ru   -0.00022   -0.00488   -2.39234
  2 Ru   -0.00001   -0.00910    1.49385
  3 O    -1.16182    0.00079   -0.56471
  4 O     1.16188    0.00080   -0.56473
  5 O     0.00009   -0.01811   -0.17425
  6 O    -0.00003   -0.01578    0.36698
  7 Ru    0.00003    0.00049   -0.12819
  8 Ru   -0.00021   -0.02267    0.16089
  9 O    -0.78848    0.00266    0.06657
 10 O     0.78852    0.00257    0.06651
 11 O    -0.00022   -0.01336   -0.09207
 12 O     0.00049   -0.00238    0.03495
 13 Ru    0.00056   -0.11861    0.03469
 14 Ru    0.00007    0.00263   -0.02226
 15 O    -0.01384    0.00145    0.00981
 16 O     0.01355    0.00167    0.00935
 17 O    -0.00914   -0.03732    0.19544
 18 O    -0.00050    0.00754   -0.03032
 19 Ru   -0.00678    0.04794    0.24434
 20 Ru    0.04460    0.13082   -1.01970
 21 O    -0.18438    0.23916    0.18955
 22 O     0.18244    0.24258    0.19901
 23 O     0.02454   -0.01289   -0.29773
 24 O    -0.00002   -0.00210    1.99149
 25 Ru   -0.00006    0.01953   -2.42179
 26 Ru   -0.00000    0.00167    1.51919
 27 O    -1.21796   -0.00267   -0.59108
 28 O     1.21798   -0.00266   -0.59105
 29 O     0.00003    0.00751   -0.24940
 30 O     0.00000    0.00195    0.35856
 31 Ru    0.00001    0.01497   -0.15781
 32 Ru   -0.00007   -0.05277    0.18652
 33 O    -0.84939   -0.00231    0.01636
 34 O     0.84942   -0.00229    0.01630
 35 O    -0.00052   -0.01672   -0.13494
 36 O     0.00052   -0.02806   -0.00782
 37 Ru    0.00212    0.13801    0.01218
 38 Ru    0.00092   -0.00655   -0.01948
 39 O    -0.00669    0.00752    0.00082
 40 O     0.00608    0.00745    0.00063
 41 O    -0.00181    0.01784    0.07238
 42 O     0.00057   -0.00552   -0.02560
 43 Ru   -0.01657   -0.04026    0.24247
 44 Ru    0.00968    0.02154    0.11530
 45 O    -0.18947   -0.23689    0.10378
 46 O     0.18453   -0.24031    0.14039
 47 O     0.00388    0.00703   -0.17432
 48 O     0.00006    0.02144    2.00989
 49 Ru    0.00009   -0.01479   -2.41249
 50 Ru   -0.00003    0.00731    1.49514
 51 O    -1.21763    0.00191   -0.59033
 52 O     1.21764    0.00192   -0.59034
 53 O     0.00010    0.01103   -0.20708
 54 O     0.00002    0.01324    0.36672
 55 Ru   -0.00013   -0.01405   -0.17039
 56 Ru   -0.00032    0.07040    0.17064
 57 O    -0.86476   -0.00360    0.04019
 58 O     0.86499   -0.00357    0.04031
 59 O    -0.00059    0.02437   -0.11470
 60 O     0.00069    0.03523   -0.04485
 61 Ru   -0.00039   -0.01883    0.00928
 62 Ru    0.00107   -0.00782   -0.01477
 63 O    -0.01023    0.00165   -0.00220
 64 O     0.01020    0.00173   -0.00213
 65 O     0.00026    0.00233    0.05733
 66 O     0.00157    0.02112   -0.02603
 67 Ru   -0.00204   -0.00097    0.17058
 68 Ru    0.00067   -0.07189    0.08354
 69 O     0.02364   -0.00282   -0.04392
 70 O    -0.02444   -0.00268   -0.04320
 71 O     0.00033   -0.01360   -0.13608
 72 N     1.18000   -4.88083    0.34792
 73 O    -1.21401    2.44811    6.02361
 74 N     0.03049    2.46601   -6.55142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.382614    2.477991   24.040310    ( 0.0000,  0.0000,  0.0000)
  73 O      2.862499    3.789803   25.555667    ( 0.0000,  0.0000,  0.0000)
  74 N      3.206237    2.692060   25.202645    ( 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  12:20:06  -2.76   +inf  -530.589391    3      1      
iter:   2  12:23:22  -2.93  -2.64  -531.783769    3      1      
iter:   3  12:26:45  -2.93  -2.01  -531.885178    3      1      
iter:   4  12:30:08  -3.19  -2.06  -530.656206    3      1      
iter:   5  12:33:31  -3.64  -2.54  -530.576255    3      1      
iter:   6  12:36:55  -4.18  -3.16  -530.563544    3      1      
iter:   7  12:40:18  -4.42  -3.24  -530.542171    3      1      
iter:   8  12:43:43  -4.96  -3.70  -530.544725    3      1      
iter:   9  12:47:05  -5.14  -3.93  -530.557071    2      1      
iter:  10  12:50:29  -5.23  -3.17  -530.544075    2      1      
iter:  11  12:53:52  -5.32  -4.00  -530.541891    2      1      
iter:  12  12:57:15  -5.44  -3.95  -530.544294    3      1      
iter:  13  13:00:38  -5.68  -3.91  -530.543437    2      1      
iter:  14  13:03:55  -6.01  -4.02  -530.542708    2      1      
iter:  15  13:07:17  -6.45  -4.31  -530.543527    2      1      
iter:  16  13:10:39  -6.56  -4.30  -530.542883    2      1      
iter:  17  13:13:58  -6.92  -4.41  -530.542776    2      1      
iter:  18  13:17:17  -7.17  -4.34  -530.543286    2      1      
iter:  19  13:20:37  -7.34  -4.48  -530.543376    2      1      
iter:  20  13:23:56  -7.34  -4.58  -530.543036    2      1      
iter:  21  13:27:14  -7.14  -4.46  -530.543344    2      1      
iter:  22  13:30:34  -7.15  -4.77  -530.543319    2      1      
iter:  23  13:33:53  -7.35  -4.79  -530.543275    2      1      
iter:  24  13:37:13  -7.69  -4.75  -530.543610    2      1      

Converged after 24 iterations.

Dipole moment: (-54.102228, -38.325934, -0.163076) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +333.417864
Potential:     -496.967726
External:        +0.000000
XC:            -382.644875
Entropy (-ST):   -1.877132
Local:          +16.589693
--------------------------
Free energy:   -531.482176
Extrapolated:  -530.543610

Fermi level: -5.98087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.98913    0.11570
  0   343     -5.97436    0.10749
  0   344     -5.96873    0.10437
  0   345     -5.96578    0.10274

  1   342     -6.09783    0.33914
  1   343     -6.00847    0.25269
  1   344     -5.98544    0.22730
  1   345     -5.95611    0.19485



Forces in eV/Ang:
  0 O     0.00005   -0.01831    2.01568
  1 Ru   -0.00022   -0.00454   -2.39345
  2 Ru   -0.00001   -0.00906    1.48525
  3 O    -1.15972    0.00090   -0.56669
  4 O     1.15978    0.00091   -0.56671
  5 O     0.00009   -0.01804   -0.17338
  6 O    -0.00004   -0.01580    0.36692
  7 Ru    0.00003    0.00079   -0.12675
  8 Ru   -0.00023   -0.02257    0.16238
  9 O    -0.78810    0.00273    0.06674
 10 O     0.78814    0.00264    0.06668
 11 O    -0.00021   -0.01332   -0.09177
 12 O     0.00051   -0.00267    0.03494
 13 Ru    0.00069   -0.11678    0.03515
 14 Ru    0.00006    0.00250   -0.02170
 15 O    -0.01351    0.00144    0.01024
 16 O     0.01320    0.00167    0.00976
 17 O    -0.00952   -0.03911    0.19545
 18 O    -0.00040    0.00758   -0.03184
 19 Ru   -0.00697    0.05035    0.25820
 20 Ru    0.04700    0.14092   -1.00285
 21 O    -0.18456    0.23856    0.19161
 22 O     0.18277    0.24224    0.20106
 23 O     0.02402   -0.01192   -0.30110
 24 O    -0.00002   -0.00234    1.99462
 25 Ru   -0.00006    0.01922   -2.42299
 26 Ru    0.00000    0.00136    1.51052
 27 O    -1.21586   -0.00274   -0.59304
 28 O     1.21588   -0.00272   -0.59301
 29 O     0.00003    0.00732   -0.24857
 30 O     0.00000    0.00191    0.35856
 31 Ru   -0.00000    0.01476   -0.15631
 32 Ru   -0.00008   -0.05300    0.18800
 33 O    -0.84900   -0.00237    0.01647
 34 O     0.84903   -0.00235    0.01641
 35 O    -0.00053   -0.01670   -0.13456
 36 O     0.00046   -0.02742   -0.00744
 37 Ru    0.00248    0.13737    0.01233
 38 Ru    0.00094   -0.00683   -0.01933
 39 O    -0.00627    0.00752    0.00112
 40 O     0.00562    0.00747    0.00090
 41 O    -0.00190    0.01774    0.07449
 42 O     0.00065   -0.00587   -0.02695
 43 Ru   -0.01766   -0.04091    0.26399
 44 Ru    0.01050    0.01606    0.12871
 45 O    -0.19218   -0.23675    0.10464
 46 O     0.18665   -0.24010    0.14325
 47 O     0.00465    0.00680   -0.17679
 48 O     0.00006    0.02160    2.01297
 49 Ru    0.00008   -0.01483   -2.41334
 50 Ru   -0.00003    0.00757    1.48645
 51 O    -1.21555    0.00186   -0.59236
 52 O     1.21555    0.00187   -0.59237
 53 O     0.00011    0.01116   -0.20610
 54 O     0.00002    0.01329    0.36681
 55 Ru   -0.00014   -0.01415   -0.16882
 56 Ru   -0.00034    0.07051    0.17205
 57 O    -0.86442   -0.00362    0.04040
 58 O     0.86466   -0.00359    0.04051
 59 O    -0.00060    0.02431   -0.11438
 60 O     0.00066    0.03458   -0.04438
 61 Ru   -0.00044   -0.01935    0.00938
 62 Ru    0.00110   -0.00746   -0.01452
 63 O    -0.00981    0.00167   -0.00197
 64 O     0.00980    0.00175   -0.00191
 65 O     0.00027    0.00246    0.05901
 66 O     0.00163    0.02136   -0.02773
 67 Ru   -0.00214   -0.00269    0.18696
 68 Ru    0.00059   -0.07214    0.08897
 69 O     0.02242   -0.00329   -0.03987
 70 O    -0.02315   -0.00324   -0.03893
 71 O     0.00036   -0.01430   -0.13565
 72 N     1.32239   -5.03614    0.30122
 73 O    -1.34890    2.70911    6.29537
 74 N     0.00511    2.28634   -6.68366

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.384976    2.495658   24.039993    ( 0.0000,  0.0000,  0.0000)
  73 O      2.846892    3.787591   25.558012    ( 0.0000,  0.0000,  0.0000)
  74 N      3.209308    2.691384   25.212441    ( 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  13:49:26  -2.61   +inf  -531.012578    4      1      
iter:   2  13:52:50  -2.12  -2.18  -551.717242    37     1      
iter:   3  13:56:14  -1.93  -1.45  -539.678476    3      1      
iter:   4  13:59:38  -2.48  -1.58  -531.328533    4      1      
iter:   5  14:03:03  -2.64  -2.14  -530.795588    4      1      
iter:   6  14:06:28  -3.34  -2.38  -530.521692    4      1      
iter:   7  14:09:45  -3.49  -2.84  -530.812900    3      1      
iter:   8  14:13:09  -3.65  -2.33  -530.493104    3      1      
iter:   9  14:16:33  -3.44  -2.83  -530.488370    3      1      
iter:  10  14:19:58  -4.12  -2.57  -530.433526    2      1      
iter:  11  14:23:21  -4.56  -3.31  -530.427106    3      1      
iter:  12  14:26:44  -4.80  -3.37  -530.422622    3      1      
iter:  13  14:30:06  -5.01  -3.46  -530.421331    3      1      
iter:  14  14:33:30  -4.94  -3.55  -530.428939    2      1      
iter:  15  14:36:54  -5.56  -3.27  -530.423664    2      1      
iter:  16  14:40:13  -5.36  -3.49  -530.423526    2      1      
iter:  17  14:43:33  -5.26  -3.49  -530.424709    3      1      
iter:  18  14:46:52  -5.44  -3.36  -530.420681    3      1      
iter:  19  14:50:11  -5.72  -3.68  -530.417520    2      1      
iter:  20  14:53:30  -6.19  -4.18  -530.418900    2      1      
iter:  21  14:56:49  -5.83  -3.96  -530.417450    2      1      
iter:  22  15:00:00  -6.29  -4.37  -530.416933    2      1      
iter:  23  15:03:20  -6.49  -4.09  -530.417663    2      1      
iter:  24  15:06:38  -6.68  -4.50  -530.417726    2      1      
iter:  25  15:09:58  -6.75  -4.54  -530.417527    2      1      
iter:  26  15:13:10  -6.96  -4.51  -530.417900    2      1      
iter:  27  15:16:20  -7.30  -4.85  -530.418100    2      1      
iter:  28  15:19:32  -7.70  -4.61  -530.417622    2      1      

Converged after 28 iterations.

Dipole moment: (-54.099636, -38.314411, -0.207750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +332.811699
Potential:     -496.427325
External:        +0.000000
XC:            -382.447381
Entropy (-ST):   -1.882858
Local:          +16.586814
--------------------------
Free energy:   -531.359051
Extrapolated:  -530.417622

Fermi level: -6.02066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.02856    0.11550
  0   343     -6.01388    0.10735
  0   344     -6.00809    0.10414
  0   345     -6.00511    0.10249

  1   342     -6.13745    0.33901
  1   343     -6.04777    0.25216
  1   344     -6.02507    0.22712
  1   345     -5.99540    0.19430



Forces in eV/Ang:
  0 O     0.00004   -0.01828    2.01615
  1 Ru   -0.00023   -0.00456   -2.39676
  2 Ru    0.00000   -0.00902    1.48726
  3 O    -1.16114    0.00093   -0.56671
  4 O     1.16120    0.00093   -0.56673
  5 O     0.00011   -0.01802   -0.17296
  6 O    -0.00004   -0.01579    0.36745
  7 Ru    0.00002    0.00081   -0.12626
  8 Ru   -0.00027   -0.02249    0.16248
  9 O    -0.78829    0.00274    0.06622
 10 O     0.78835    0.00266    0.06616
 11 O    -0.00019   -0.01331   -0.09212
 12 O     0.00053   -0.00299    0.03395
 13 Ru    0.00090   -0.11483    0.03199
 14 Ru    0.00003    0.00257   -0.02443
 15 O    -0.01376    0.00145    0.00935
 16 O     0.01343    0.00170    0.00884
 17 O    -0.01002   -0.04038    0.19093
 18 O    -0.00036    0.00794   -0.03279
 19 Ru   -0.00718    0.05225    0.26285
 20 Ru    0.04884    0.14755   -0.98691
 21 O    -0.18535    0.23924    0.18975
 22 O     0.18386    0.24326    0.19918
 23 O     0.02341   -0.01271   -0.31405
 24 O    -0.00002   -0.00239    1.99509
 25 Ru   -0.00006    0.01919   -2.42631
 26 Ru    0.00001    0.00132    1.51253
 27 O    -1.21727   -0.00278   -0.59307
 28 O     1.21729   -0.00276   -0.59303
 29 O     0.00004    0.00723   -0.24808
 30 O     0.00000    0.00189    0.35912
 31 Ru   -0.00002    0.01477   -0.15582
 32 Ru   -0.00008   -0.05296    0.18817
 33 O    -0.84918   -0.00239    0.01595
 34 O     0.84923   -0.00238    0.01589
 35 O    -0.00053   -0.01674   -0.13485
 36 O     0.00038   -0.02696   -0.00811
 37 Ru    0.00299    0.13626    0.00907
 38 Ru    0.00098   -0.00698   -0.02221
 39 O    -0.00656    0.00748    0.00025
 40 O     0.00585    0.00746    0.00002
 41 O    -0.00203    0.01752    0.07346
 42 O     0.00068   -0.00630   -0.02783
 43 Ru   -0.01884   -0.04100    0.27262
 44 Ru    0.01145    0.01252    0.13318
 45 O    -0.19337   -0.23821    0.09679
 46 O     0.18744   -0.24159    0.13721
 47 O     0.00501    0.00742   -0.19171
 48 O     0.00007    0.02162    2.01336
 49 Ru    0.00007   -0.01479   -2.41659
 50 Ru   -0.00003    0.00757    1.48845
 51 O    -1.21698    0.00187   -0.59238
 52 O     1.21699    0.00188   -0.59239
 53 O     0.00012    0.01123   -0.20549
 54 O     0.00002    0.01329    0.36737
 55 Ru   -0.00015   -0.01417   -0.16833
 56 Ru   -0.00037    0.07040    0.17217
 57 O    -0.86464   -0.00361    0.03988
 58 O     0.86490   -0.00359    0.03999
 59 O    -0.00062    0.02435   -0.11477
 60 O     0.00062    0.03418   -0.04487
 61 Ru   -0.00050   -0.01963    0.00601
 62 Ru    0.00115   -0.00740   -0.01732
 63 O    -0.01001    0.00169   -0.00283
 64 O     0.01001    0.00175   -0.00279
 65 O     0.00030    0.00252    0.05710
 66 O     0.00169    0.02131   -0.02905
 67 Ru   -0.00240   -0.00439    0.19140
 68 Ru    0.00052   -0.07205    0.09072
 69 O     0.02192   -0.00319   -0.04299
 70 O    -0.02251   -0.00316   -0.04200
 71 O     0.00028   -0.01405   -0.14509
 72 N     1.38661   -5.05031    0.46740
 73 O    -1.42939    2.73249    6.36313
 74 N    -0.01927    2.28144   -6.95711

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.388503    2.512076   24.040909    ( 0.0000,  0.0000,  0.0000)
  73 O      2.832700    3.784038   25.559442    ( 0.0000,  0.0000,  0.0000)
  74 N      3.212077    2.689882   25.221504    ( 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  15:27:32  -2.73   +inf  -530.428380    4      1      
iter:   2  15:30:55  -2.72  -2.49  -530.859059    36     1      
iter:   3  15:34:17  -2.66  -2.19  -533.557545    4      1      
iter:   4  15:37:41  -2.81  -1.86  -530.588269    3      1      
iter:   5  15:41:04  -3.22  -2.36  -530.373196    3      1      
iter:   6  15:44:24  -3.79  -2.82  -530.331207    3      1      
iter:   7  15:47:43  -3.91  -3.04  -530.287867    3      1      
iter:   8  15:51:06  -4.52  -2.97  -530.301478    3      1      
iter:   9  15:54:29  -5.16  -3.38  -530.294390    3      1      
iter:  10  15:57:52  -5.49  -3.57  -530.290264    2      1      
iter:  11  16:01:16  -5.52  -3.73  -530.289631    2      1      
iter:  12  16:04:40  -5.21  -3.92  -530.290969    3      1      
iter:  13  16:08:05  -5.44  -3.61  -530.293809    3      1      
iter:  14  16:11:30  -5.42  -3.64  -530.290682    2      1      
iter:  15  16:14:55  -5.69  -4.12  -530.291326    2      1      
iter:  16  16:18:16  -5.96  -3.98  -530.289320    2      1      
iter:  17  16:21:36  -6.55  -4.18  -530.289844    2      1      
iter:  18  16:24:48  -6.77  -4.32  -530.290216    2      1      
iter:  19  16:28:08  -6.95  -4.48  -530.290185    2      1      
iter:  20  16:31:28  -7.03  -4.40  -530.289989    2      1      
iter:  21  16:34:49  -7.16  -4.36  -530.290551    2      1      
iter:  22  16:38:09  -7.08  -4.74  -530.290546    2      1      
iter:  23  16:41:29  -7.00  -4.89  -530.290488    2      1      
iter:  24  16:44:41  -7.50  -4.84  -530.290690    2      1      

Converged after 24 iterations.

Dipole moment: (-54.096571, -38.305017, -0.247853) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +332.451336
Potential:     -496.084862
External:        +0.000000
XC:            -382.301620
Entropy (-ST):   -1.889085
Local:          +16.588999
--------------------------
Free energy:   -531.235232
Extrapolated:  -530.290690

Fermi level: -6.05570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.06296    0.11514
  0   343     -6.04800    0.10684
  0   344     -6.04328    0.10422
  0   345     -6.04028    0.10257

  1   342     -6.17194    0.33856
  1   343     -6.08320    0.25259
  1   344     -6.05979    0.22677
  1   345     -6.03075    0.19465



Forces in eV/Ang:
  0 O     0.00002   -0.01828    2.02096
  1 Ru   -0.00023   -0.00449   -2.39263
  2 Ru    0.00001   -0.00905    1.48577
  3 O    -1.15981    0.00095   -0.56528
  4 O     1.15987    0.00095   -0.56530
  5 O     0.00012   -0.01799   -0.17213
  6 O    -0.00005   -0.01582    0.36714
  7 Ru    0.00001    0.00089   -0.12538
  8 Ru   -0.00031   -0.02249    0.16429
  9 O    -0.78800    0.00277    0.06721
 10 O     0.78807    0.00270    0.06715
 11 O    -0.00018   -0.01330   -0.09128
 12 O     0.00054   -0.00331    0.03434
 13 Ru    0.00122   -0.11251    0.03414
 14 Ru   -0.00002    0.00250   -0.02264
 15 O    -0.01350    0.00145    0.00984
 16 O     0.01315    0.00169    0.00930
 17 O    -0.01044   -0.04155    0.18956
 18 O    -0.00035    0.00811   -0.03487
 19 Ru   -0.00747    0.05390    0.27303
 20 Ru    0.05049    0.15580   -0.97234
 21 O    -0.18616    0.23940    0.19021
 22 O     0.18514    0.24371    0.19951
 23 O     0.02226   -0.01272   -0.32102
 24 O    -0.00002   -0.00241    1.99994
 25 Ru   -0.00006    0.01908   -2.42218
 26 Ru    0.00001    0.00126    1.51102
 27 O    -1.21594   -0.00279   -0.59164
 28 O     1.21595   -0.00276   -0.59160
 29 O     0.00004    0.00719   -0.24724
 30 O     0.00000    0.00189    0.35877
 31 Ru   -0.00004    0.01469   -0.15494
 32 Ru   -0.00009   -0.05301    0.19000
 33 O    -0.84886   -0.00242    0.01689
 34 O     0.84893   -0.00242    0.01682
 35 O    -0.00054   -0.01678   -0.13404
 36 O     0.00028   -0.02628   -0.00743
 37 Ru    0.00360    0.13482    0.01104
 38 Ru    0.00101   -0.00716   -0.02055
 39 O    -0.00626    0.00747    0.00065
 40 O     0.00550    0.00749    0.00041
 41 O    -0.00214    0.01745    0.07696
 42 O     0.00073   -0.00639   -0.02977
 43 Ru   -0.01988   -0.04099    0.28894
 44 Ru    0.01220    0.00793    0.14103
 45 O    -0.19519   -0.23901    0.09316
 46 O     0.18919   -0.24248    0.13535
 47 O     0.00547    0.00787   -0.20004
 48 O     0.00008    0.02165    2.01815
 49 Ru    0.00006   -0.01474   -2.41245
 50 Ru   -0.00003    0.00766    1.48695
 51 O    -1.21564    0.00185   -0.59097
 52 O     1.21565    0.00186   -0.59097
 53 O     0.00013    0.01124   -0.20451
 54 O     0.00002    0.01331    0.36703
 55 Ru   -0.00016   -0.01416   -0.16749
 56 Ru   -0.00039    0.07044    0.17392
 57 O    -0.86436   -0.00361    0.04078
 58 O     0.86464   -0.00359    0.04087
 59 O    -0.00064    0.02437   -0.11400
 60 O     0.00055    0.03358   -0.04405
 61 Ru   -0.00054   -0.02003    0.00811
 62 Ru    0.00120   -0.00717   -0.01557
 63 O    -0.00972    0.00170   -0.00228
 64 O     0.00975    0.00176   -0.00225
 65 O     0.00033    0.00255    0.05979
 66 O     0.00176    0.02116   -0.03133
 67 Ru   -0.00257   -0.00596    0.20424
 68 Ru    0.00040   -0.07247    0.09064
 69 O     0.02087   -0.00322   -0.04309
 70 O    -0.02128   -0.00319   -0.04203
 71 O     0.00022   -0.01437   -0.14875
 72 N     1.45028   -5.04316    0.47149
 73 O    -1.54632    2.84368    6.43973
 74 N    -0.01301    2.14790   -7.06537

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.395386    2.523808   24.040764    ( 0.0000,  0.0000,  0.0000)
  73 O      2.821501    3.779632   25.560578    ( 0.0000,  0.0000,  0.0000)
  74 N      3.214851    2.683220   25.229645    ( 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  16:52:46  -2.74   +inf  -530.823487    4      1      
iter:   2  16:56:11  -2.04  -2.17  -559.129512    4      1      
iter:   3  16:59:34  -1.96  -1.39  -534.784502    3      1      
iter:   4  17:02:57  -2.39  -1.72  -533.222849    3      1      
iter:   5  17:06:15  -2.65  -1.89  -530.523393    4      1      
iter:   6  17:09:40  -3.33  -2.40  -530.359775    4      1      
iter:   7  17:13:05  -3.58  -2.56  -530.598033    3      1      
iter:   8  17:16:29  -3.57  -2.31  -530.235426    3      1      
iter:   9  17:19:51  -3.54  -2.85  -530.202306    2      1      
iter:  10  17:23:14  -4.20  -2.74  -530.192076    3      1      
iter:  11  17:26:37  -4.58  -3.24  -530.191481    3      1      
iter:  12  17:29:59  -4.73  -3.18  -530.178430    3      1      
iter:  13  17:33:23  -4.72  -3.35  -530.177098    3      1      
iter:  14  17:36:46  -5.08  -3.61  -530.182628    3      1      
iter:  15  17:40:09  -5.39  -3.40  -530.179314    3      1      
iter:  16  17:43:24  -5.59  -3.53  -530.180789    2      1      
iter:  17  17:46:47  -5.37  -3.44  -530.176628    3      1      
iter:  18  17:50:08  -5.11  -3.76  -530.172853    2      1      
iter:  19  17:53:27  -5.79  -3.63  -530.174934    2      1      
iter:  20  17:56:38  -5.98  -4.14  -530.174168    2      1      
iter:  21  17:59:49  -6.13  -4.21  -530.174395    2      1      
iter:  22  18:03:00  -6.64  -4.39  -530.174454    2      1      
iter:  23  18:06:12  -6.80  -4.48  -530.174269    2      1      
iter:  24  18:09:22  -7.15  -4.47  -530.174405    2      1      
iter:  25  18:12:33  -7.05  -4.68  -530.175332    2      1      
iter:  26  18:15:38  -7.11  -4.20  -530.174499    2      1      
iter:  27  18:18:49  -7.25  -4.76  -530.174831    2      1      
iter:  28  18:22:01  -7.36  -4.78  -530.174656    2      1      
iter:  29  18:25:11  -7.87  -5.00  -530.174788    2      1      

Converged after 29 iterations.

Dipole moment: (-54.094188, -38.295754, -0.290506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +331.733018
Potential:     -495.490553
External:        +0.000000
XC:            -382.053178
Entropy (-ST):   -1.902505
Local:          +16.587177
--------------------------
Free energy:   -531.126040
Extrapolated:  -530.174788

Fermi level: -6.09377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.10057    0.11489
  0   343     -6.08542    0.10648
  0   344     -6.08129    0.10419
  0   345     -6.07830    0.10254

  1   342     -6.20975    0.33836
  1   343     -6.12106    0.25237
  1   344     -6.09767    0.22655
  1   345     -6.06879    0.19461



Forces in eV/Ang:
  0 O    -0.00000   -0.01832    2.02150
  1 Ru   -0.00023   -0.00470   -2.39535
  2 Ru    0.00002   -0.00907    1.48420
  3 O    -1.15952    0.00084   -0.56589
  4 O     1.15956    0.00084   -0.56591
  5 O     0.00013   -0.01803   -0.17152
  6 O    -0.00006   -0.01588    0.36699
  7 Ru   -0.00000    0.00073   -0.12511
  8 Ru   -0.00035   -0.02247    0.16437
  9 O    -0.78786    0.00270    0.06708
 10 O     0.78794    0.00265    0.06702
 11 O    -0.00016   -0.01331   -0.09150
 12 O     0.00055   -0.00364    0.03436
 13 Ru    0.00162   -0.11088    0.03325
 14 Ru   -0.00006    0.00251   -0.02272
 15 O    -0.01378    0.00140    0.01006
 16 O     0.01341    0.00162    0.00946
 17 O    -0.01092   -0.04237    0.18467
 18 O    -0.00031    0.00839   -0.03632
 19 Ru   -0.00760    0.05460    0.28109
 20 Ru    0.05104    0.16205   -0.95712
 21 O    -0.18691    0.23982    0.19088
 22 O     0.18645    0.24473    0.20020
 23 O     0.02136   -0.01331   -0.32883
 24 O    -0.00001   -0.00223    2.00052
 25 Ru   -0.00005    0.01918   -2.42483
 26 Ru    0.00001    0.00146    1.50952
 27 O    -1.21565   -0.00270   -0.59227
 28 O     1.21566   -0.00267   -0.59222
 29 O     0.00006    0.00735   -0.24664
 30 O    -0.00000    0.00200    0.35853
 31 Ru   -0.00006    0.01483   -0.15463
 32 Ru   -0.00011   -0.05283    0.19015
 33 O    -0.84869   -0.00237    0.01677
 34 O     0.84879   -0.00238    0.01670
 35 O    -0.00055   -0.01671   -0.13418
 36 O     0.00015   -0.02554   -0.00742
 37 Ru    0.00434    0.13391    0.01007
 38 Ru    0.00106   -0.00709   -0.02071
 39 O    -0.00654    0.00746    0.00082
 40 O     0.00571    0.00755    0.00056
 41 O    -0.00226    0.01733    0.07794
 42 O     0.00076   -0.00625   -0.03107
 43 Ru   -0.02047   -0.03960    0.30159
 44 Ru    0.01278    0.00496    0.14824
 45 O    -0.19582   -0.23992    0.08805
 46 O     0.18994   -0.24387    0.13185
 47 O     0.00560    0.00879   -0.21157
 48 O     0.00010    0.02154    2.01866
 49 Ru    0.00003   -0.01465   -2.41530
 50 Ru   -0.00002    0.00748    1.48546
 51 O    -1.21531    0.00188   -0.59159
 52 O     1.21532    0.00189   -0.59158
 53 O     0.00015    0.01113   -0.20377
 54 O     0.00002    0.01327    0.36677
 55 Ru   -0.00017   -0.01414   -0.16725
 56 Ru   -0.00043    0.07024    0.17396
 57 O    -0.86422   -0.00359    0.04066
 58 O     0.86453   -0.00358    0.04073
 59 O    -0.00066    0.02431   -0.11425
 60 O     0.00046    0.03299   -0.04380
 61 Ru   -0.00057   -0.02035    0.00727
 62 Ru    0.00126   -0.00724   -0.01566
 63 O    -0.00999    0.00174   -0.00208
 64 O     0.01005    0.00178   -0.00206
 65 O     0.00037    0.00256    0.05953
 66 O     0.00181    0.02063   -0.03306
 67 Ru   -0.00277   -0.00793    0.21533
 68 Ru    0.00026   -0.07351    0.09280
 69 O     0.02039   -0.00308   -0.04424
 70 O    -0.02054   -0.00302   -0.04322
 71 O     0.00014   -0.01448   -0.15471
 72 N     1.47761   -4.99417    0.61088
 73 O    -1.55076    2.74278    6.30673
 74 N    -0.02865    2.17081   -7.11715

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.399766    2.539792   24.044771    ( 0.0000,  0.0000,  0.0000)
  73 O      2.805381    3.776581   25.560918    ( 0.0000,  0.0000,  0.0000)
  74 N      3.216773    2.684215   25.238587    ( 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  18:33:14  -2.75   +inf  -530.266394    3      1      
iter:   2  18:36:38  -2.34  -2.35  -543.772461    3      1      
iter:   3  18:40:02  -2.31  -1.54  -532.260469    3      1      
iter:   4  18:43:26  -2.73  -1.89  -531.483080    4      1      
iter:   5  18:46:46  -3.06  -2.06  -530.228994    4      1      
iter:   6  18:50:06  -3.69  -2.56  -530.124222    3      1      
iter:   7  18:53:29  -3.63  -2.81  -530.091441    3      1      
iter:   8  18:56:53  -4.03  -2.91  -530.059033    3      1      
iter:   9  19:00:16  -4.72  -3.49  -530.056828    3      1      
iter:  10  19:03:39  -5.16  -3.65  -530.063425    2      1      
iter:  11  19:07:02  -5.25  -3.39  -530.055794    2      1      
iter:  12  19:10:26  -5.26  -3.93  -530.056073    2      1      
iter:  13  19:13:50  -5.55  -3.87  -530.057299    2      1      
iter:  14  19:17:13  -5.79  -3.67  -530.054563    3      1      
iter:  15  19:20:34  -5.87  -3.90  -530.052704    3      1      
iter:  16  19:23:49  -5.87  -3.61  -530.054627    2      1      
iter:  17  19:27:08  -5.97  -4.24  -530.054603    2      1      
iter:  18  19:30:28  -6.60  -4.24  -530.053885    2      1      
iter:  19  19:33:48  -6.73  -4.29  -530.054156    2      1      
iter:  20  19:37:00  -6.64  -4.39  -530.054349    2      1      
iter:  21  19:40:11  -6.87  -4.56  -530.054117    2      1      
iter:  22  19:43:22  -7.11  -4.38  -530.054549    2      1      
iter:  23  19:46:27  -7.47  -4.52  -530.054656    2      1      

Converged after 23 iterations.

Dipole moment: (-54.091612, -38.290582, -0.312954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +331.647548
Potential:     -495.357044
External:        +0.000000
XC:            -381.974347
Entropy (-ST):   -1.919529
Local:          +16.588951
--------------------------
Free energy:   -531.014421
Extrapolated:  -530.054656

Fermi level: -6.11313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.11973    0.11478
  0   343     -6.10446    0.10630
  0   344     -6.10076    0.10425
  0   345     -6.09776    0.10259

  1   342     -6.22899    0.33826
  1   343     -6.14022    0.25214
  1   344     -6.11705    0.22658
  1   345     -6.08832    0.19480



Forces in eV/Ang:
  0 O    -0.00003   -0.01829    2.01923
  1 Ru   -0.00022   -0.00460   -2.39667
  2 Ru    0.00004   -0.00905    1.48919
  3 O    -1.16109    0.00093   -0.56453
  4 O     1.16112    0.00091   -0.56454
  5 O     0.00014   -0.01800   -0.17368
  6 O    -0.00007   -0.01587    0.36829
  7 Ru   -0.00002    0.00074   -0.12502
  8 Ru   -0.00039   -0.02249    0.16384
  9 O    -0.78852    0.00269    0.06723
 10 O     0.78862    0.00266    0.06717
 11 O    -0.00015   -0.01333   -0.09265
 12 O     0.00057   -0.00398    0.03424
 13 Ru    0.00196   -0.11019    0.03359
 14 Ru   -0.00011    0.00247   -0.02272
 15 O    -0.01412    0.00137    0.01041
 16 O     0.01375    0.00159    0.00977
 17 O    -0.01148   -0.04303    0.18048
 18 O    -0.00035    0.00850   -0.03605
 19 Ru   -0.00764    0.05468    0.28629
 20 Ru    0.05073    0.16682   -0.95236
 21 O    -0.18869    0.24116    0.19174
 22 O     0.18892    0.24643    0.20066
 23 O     0.02001   -0.01390   -0.33444
 24 O    -0.00001   -0.00236    1.99824
 25 Ru   -0.00005    0.01904   -2.42616
 26 Ru    0.00002    0.00134    1.51450
 27 O    -1.21722   -0.00282   -0.59089
 28 O     1.21722   -0.00277   -0.59084
 29 O     0.00008    0.00727   -0.24876
 30 O    -0.00000    0.00195    0.35995
 31 Ru   -0.00009    0.01481   -0.15456
 32 Ru   -0.00012   -0.05281    0.18987
 33 O    -0.84932   -0.00239    0.01687
 34 O     0.84945   -0.00241    0.01681
 35 O    -0.00055   -0.01670   -0.13530
 36 O     0.00002   -0.02534   -0.00784
 37 Ru    0.00507    0.13381    0.01014
 38 Ru    0.00108   -0.00695   -0.02047
 39 O    -0.00683    0.00744    0.00100
 40 O     0.00595    0.00757    0.00073
 41 O    -0.00240    0.01746    0.07904
 42 O     0.00071   -0.00587   -0.03090
 43 Ru   -0.02116   -0.03817    0.30964
 44 Ru    0.01355    0.00234    0.15005
 45 O    -0.19734   -0.24245    0.08254
 46 O     0.19146   -0.24649    0.12763
 47 O     0.00568    0.00954   -0.22251
 48 O     0.00012    0.02164    2.01633
 49 Ru    0.00001   -0.01461   -2.41649
 50 Ru   -0.00002    0.00758    1.49048
 51 O    -1.21690    0.00191   -0.59020
 52 O     1.21692    0.00193   -0.59019
 53 O     0.00016    0.01117   -0.20576
 54 O     0.00002    0.01330    0.36821
 55 Ru   -0.00018   -0.01412   -0.16710
 56 Ru   -0.00045    0.07024    0.17361
 57 O    -0.86485   -0.00358    0.04083
 58 O     0.86518   -0.00356    0.04088
 59 O    -0.00068    0.02432   -0.11543
 60 O     0.00038    0.03301   -0.04410
 61 Ru   -0.00060   -0.02065    0.00776
 62 Ru    0.00128   -0.00730   -0.01538
 63 O    -0.01027    0.00177   -0.00173
 64 O     0.01037    0.00180   -0.00174
 65 O     0.00044    0.00256    0.05965
 66 O     0.00180    0.02007   -0.03307
 67 Ru   -0.00302   -0.00935    0.22208
 68 Ru    0.00010   -0.07447    0.09025
 69 O     0.01998   -0.00262   -0.04782
 70 O    -0.01982   -0.00253   -0.04688
 71 O    -0.00005   -0.01433   -0.16090
 72 N     1.56061   -4.88604    0.64092
 73 O    -1.66055    2.93351    6.24509
 74 N     0.10400    1.88341   -7.10377

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.405423    2.553962   24.048364    ( 0.0000,  0.0000,  0.0000)
  73 O      2.790872    3.773068   25.560960    ( 0.0000,  0.0000,  0.0000)
  74 N      3.218963    2.682821   25.247313    ( 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  19:54:29  -2.78   +inf  -530.281198    4      1      
iter:   2  19:57:53  -2.23  -2.27  -549.032911    4      1      
iter:   3  20:01:16  -2.16  -1.47  -532.803034    3      1      
iter:   4  20:04:39  -2.48  -1.83  -532.170008    4      1      
iter:   5  20:08:02  -2.85  -1.96  -530.188383    4      1      
iter:   6  20:11:25  -3.57  -2.45  -530.049941    3      1      
iter:   7  20:14:40  -3.54  -2.66  -530.000399    3      1      
iter:   8  20:18:04  -3.87  -2.80  -529.953926    3      1      
iter:   9  20:21:30  -4.23  -3.13  -529.940703    3      1      
iter:  10  20:24:55  -4.94  -3.17  -529.946473    2      1      
iter:  11  20:28:19  -5.22  -3.51  -529.944158    3      1      
iter:  12  20:31:43  -5.17  -3.59  -529.938736    3      1      
iter:  13  20:35:04  -5.30  -3.80  -529.940998    2      1      
iter:  14  20:38:25  -5.63  -3.72  -529.938364    2      1      
iter:  15  20:41:50  -5.66  -3.98  -529.939578    3      1      
iter:  16  20:45:14  -5.66  -3.87  -529.938537    3      1      
iter:  17  20:48:33  -5.80  -4.12  -529.937756    2      1      
iter:  18  20:51:54  -6.17  -3.93  -529.939016    2      1      
iter:  19  20:55:15  -6.81  -4.28  -529.938429    2      1      
iter:  20  20:58:35  -6.89  -4.36  -529.938353    2      1      
iter:  21  21:01:47  -7.14  -4.25  -529.938683    2      1      
iter:  22  21:04:54  -7.22  -4.49  -529.938883    2      1      
iter:  23  21:08:06  -7.68  -4.65  -529.938629    2      1      

Converged after 23 iterations.

Dipole moment: (-54.089129, -38.285162, -0.333467) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +331.451932
Potential:     -495.168727
External:        +0.000000
XC:            -381.840712
Entropy (-ST):   -1.941606
Local:          +16.589681
--------------------------
Free energy:   -530.909432
Extrapolated:  -529.938629

Fermi level: -6.13241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.13895    0.11474
  0   343     -6.12396    0.10642
  0   344     -6.11954    0.10397
  0   345     -6.11650    0.10229

  1   342     -6.24833    0.33830
  1   343     -6.15876    0.25133
  1   344     -6.13625    0.22648
  1   345     -6.10688    0.19401



Forces in eV/Ang:
  0 O    -0.00006   -0.01825    2.01812
  1 Ru   -0.00021   -0.00466   -2.40185
  2 Ru    0.00005   -0.00901    1.48913
  3 O    -1.16135    0.00092   -0.56571
  4 O     1.16138    0.00090   -0.56571
  5 O     0.00015   -0.01795   -0.17291
  6 O    -0.00008   -0.01588    0.36737
  7 Ru   -0.00003    0.00077   -0.12648
  8 Ru   -0.00043   -0.02243    0.16219
  9 O    -0.78853    0.00271    0.06654
 10 O     0.78864    0.00269    0.06649
 11 O    -0.00013   -0.01331   -0.09250
 12 O     0.00056   -0.00435    0.03404
 13 Ru    0.00230   -0.10972    0.03186
 14 Ru   -0.00015    0.00259   -0.02476
 15 O    -0.01405    0.00144    0.00968
 16 O     0.01371    0.00165    0.00899
 17 O    -0.01150   -0.04372    0.17455
 18 O    -0.00036    0.00868   -0.03615
 19 Ru   -0.00746    0.05436    0.28133
 20 Ru    0.04919    0.17349   -0.95063
 21 O    -0.18827    0.24242    0.19202
 22 O     0.18922    0.24800    0.20046
 23 O     0.01800   -0.01408   -0.33767
 24 O    -0.00000   -0.00233    1.99717
 25 Ru   -0.00004    0.01909   -2.43136
 26 Ru    0.00002    0.00138    1.51447
 27 O    -1.21748   -0.00279   -0.59207
 28 O     1.21747   -0.00274   -0.59201
 29 O     0.00008    0.00727   -0.24808
 30 O    -0.00000    0.00195    0.35899
 31 Ru   -0.00011    0.01487   -0.15600
 32 Ru   -0.00011   -0.05277    0.18832
 33 O    -0.84929   -0.00240    0.01618
 34 O     0.84945   -0.00243    0.01612
 35 O    -0.00055   -0.01677   -0.13510
 36 O    -0.00016   -0.02504   -0.00881
 37 Ru    0.00582    0.13423    0.00817
 38 Ru    0.00108   -0.00702   -0.02239
 39 O    -0.00676    0.00736    0.00015
 40 O     0.00584    0.00752   -0.00013
 41 O    -0.00248    0.01759    0.07852
 42 O     0.00067   -0.00627   -0.03086
 43 Ru   -0.02131   -0.03540    0.30946
 44 Ru    0.01391   -0.00120    0.16110
 45 O    -0.19740   -0.24456    0.07801
 46 O     0.19176   -0.24865    0.12385
 47 O     0.00580    0.00934   -0.23166
 48 O     0.00013    0.02157    2.01519
 49 Ru   -0.00002   -0.01460   -2.42173
 50 Ru   -0.00002    0.00750    1.49045
 51 O    -1.21715    0.00189   -0.59139
 52 O     1.21718    0.00191   -0.59137
 53 O     0.00016    0.01111   -0.20491
 54 O     0.00002    0.01329    0.36724
 55 Ru   -0.00018   -0.01419   -0.16862
 56 Ru   -0.00047    0.07014    0.17194
 57 O    -0.86486   -0.00359    0.04010
 58 O     0.86520   -0.00358    0.04012
 59 O    -0.00069    0.02436   -0.11530
 60 O     0.00027    0.03293   -0.04496
 61 Ru   -0.00064   -0.02131    0.00591
 62 Ru    0.00128   -0.00729   -0.01741
 63 O    -0.01022    0.00176   -0.00267
 64 O     0.01038    0.00177   -0.00270
 65 O     0.00049    0.00270    0.05804
 66 O     0.00178    0.02012   -0.03334
 67 Ru   -0.00303   -0.01157    0.21985
 68 Ru   -0.00017   -0.07651    0.09323
 69 O     0.02042   -0.00250   -0.05024
 70 O    -0.01996   -0.00236   -0.04935
 71 O    -0.00020   -0.01367   -0.16505
 72 N     1.50117   -4.67971    0.59702
 73 O    -1.79393    3.10484    6.08451
 74 N     0.23373    1.52251   -6.86558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.411825    2.565889   24.051985    ( 0.0000,  0.0000,  0.0000)
  73 O      2.775555    3.770965   25.560801    ( 0.0000,  0.0000,  0.0000)
  74 N      3.221748    2.678953   25.257023    ( 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  21:16:10  -2.72   +inf  -530.146373    4      1      
iter:   2  21:19:35  -2.52  -2.33  -534.013646    36     1      
iter:   3  21:22:59  -2.23  -1.74  -540.237224    4      1      
iter:   4  21:26:17  -2.68  -1.59  -530.364072    3      1      
iter:   5  21:29:41  -3.05  -2.26  -530.042009    4      1      
iter:   6  21:33:07  -3.48  -2.47  -529.863776    3      1      
iter:   7  21:36:30  -3.51  -2.94  -529.859109    3      1      
iter:   8  21:39:54  -4.01  -2.72  -529.935063    3      1      
iter:   9  21:43:17  -4.13  -2.63  -529.833369    2      1      
iter:  10  21:46:42  -4.86  -3.27  -529.835199    3      1      
iter:  11  21:50:05  -5.09  -3.51  -529.844349    3      1      
iter:  12  21:53:28  -5.13  -3.24  -529.833665    2      1      
iter:  13  21:56:44  -5.07  -3.49  -529.839321    3      1      
iter:  14  22:00:07  -5.45  -3.57  -529.836549    2      1      
iter:  15  22:03:30  -5.56  -3.87  -529.836168    3      1      
iter:  16  22:06:53  -5.62  -4.02  -529.835155    2      1      
iter:  17  22:10:12  -6.02  -4.13  -529.836995    2      1      
iter:  18  22:13:31  -6.18  -3.82  -529.834635    2      1      
iter:  19  22:16:48  -6.80  -4.10  -529.834749    2      1      
iter:  20  22:19:59  -6.51  -4.14  -529.835368    2      1      
iter:  21  22:23:07  -6.68  -4.43  -529.835162    2      1      
iter:  22  22:26:16  -6.82  -4.56  -529.835140    2      1      
iter:  23  22:29:27  -6.87  -4.49  -529.835749    2      1      
iter:  24  22:32:39  -7.33  -4.39  -529.835574    2      1      
iter:  25  22:35:52  -7.13  -4.70  -529.835337    2      1      
iter:  26  22:39:05  -7.20  -4.54  -529.835541    2      1      
iter:  27  22:42:17  -7.66  -4.83  -529.835767    2      1      

Converged after 27 iterations.

Dipole moment: (-54.086222, -38.278792, -0.361416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +330.914927
Potential:     -494.766470
External:        +0.000000
XC:            -381.590231
Entropy (-ST):   -1.965585
Local:          +16.588798
--------------------------
Free energy:   -530.818560
Extrapolated:  -529.835767

Fermi level: -6.15665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.16285    0.11456
  0   343     -6.14779    0.10619
  0   344     -6.14418    0.10419
  0   345     -6.14115    0.10252

  1   342     -6.27210    0.33793
  1   343     -6.18370    0.25210
  1   344     -6.16043    0.22642
  1   345     -6.13173    0.19467



Forces in eV/Ang:
  0 O    -0.00009   -0.01824    2.02356
  1 Ru   -0.00019   -0.00457   -2.39732
  2 Ru    0.00007   -0.00903    1.48434
  3 O    -1.16038    0.00093   -0.56494
  4 O     1.16039    0.00090   -0.56494
  5 O     0.00015   -0.01791   -0.17184
  6 O    -0.00008   -0.01591    0.36669
  7 Ru   -0.00004    0.00078   -0.12522
  8 Ru   -0.00044   -0.02245    0.16433
  9 O    -0.78817    0.00272    0.06697
 10 O     0.78830    0.00273    0.06692
 11 O    -0.00014   -0.01331   -0.09226
 12 O     0.00051   -0.00467    0.03490
 13 Ru    0.00263   -0.10924    0.03456
 14 Ru   -0.00016    0.00259   -0.02277
 15 O    -0.01382    0.00150    0.01032
 16 O     0.01353    0.00168    0.00953
 17 O    -0.01076   -0.04464    0.17255
 18 O    -0.00029    0.00888   -0.03794
 19 Ru   -0.00702    0.05321    0.29122
 20 Ru    0.04612    0.18059   -0.95500
 21 O    -0.18843    0.24257    0.19661
 22 O     0.19010    0.24852    0.20439
 23 O     0.01454   -0.01400   -0.33638
 24 O    -0.00000   -0.00233    2.00270
 25 Ru   -0.00001    0.01892   -2.42681
 26 Ru    0.00003    0.00136    1.50965
 27 O    -1.21649   -0.00276   -0.59131
 28 O     1.21648   -0.00271   -0.59124
 29 O     0.00008    0.00734   -0.24716
 30 O    -0.00000    0.00195    0.35833
 31 Ru   -0.00014    0.01488   -0.15474
 32 Ru   -0.00009   -0.05282    0.19069
 33 O    -0.84889   -0.00243    0.01658
 34 O     0.84907   -0.00247    0.01654
 35 O    -0.00055   -0.01678   -0.13469
 36 O    -0.00034   -0.02463   -0.00886
 37 Ru    0.00654    0.13456    0.01054
 38 Ru    0.00106   -0.00706   -0.02048
 39 O    -0.00649    0.00729    0.00070
 40 O     0.00557    0.00748    0.00038
 41 O    -0.00249    0.01782    0.08311
 42 O     0.00059   -0.00619   -0.03247
 43 Ru   -0.02075   -0.03134    0.32489
 44 Ru    0.01380   -0.00478    0.17156
 45 O    -0.19779   -0.24571    0.07754
 46 O     0.19246   -0.24981    0.12350
 47 O     0.00572    0.00988   -0.23799
 48 O     0.00014    0.02157    2.02066
 49 Ru   -0.00005   -0.01453   -2.41719
 50 Ru   -0.00002    0.00753    1.48565
 51 O    -1.21616    0.00185   -0.59063
 52 O     1.21620    0.00187   -0.59060
 53 O     0.00016    0.01101   -0.20379
 54 O     0.00002    0.01332    0.36656
 55 Ru   -0.00017   -0.01420   -0.16736
 56 Ru   -0.00048    0.07019    0.17419
 57 O    -0.86446   -0.00359    0.04048
 58 O     0.86482   -0.00357    0.04046
 59 O    -0.00068    0.02435   -0.11501
 60 O     0.00015    0.03275   -0.04480
 61 Ru   -0.00068   -0.02196    0.00824
 62 Ru    0.00125   -0.00718   -0.01544
 63 O    -0.01012    0.00178   -0.00214
 64 O     0.01038    0.00178   -0.00219
 65 O     0.00052    0.00305    0.06088
 66 O     0.00171    0.01972   -0.03532
 67 Ru   -0.00281   -0.01427    0.23672
 68 Ru   -0.00054   -0.07963    0.09433
 69 O     0.02013   -0.00226   -0.04803
 70 O    -0.01932   -0.00205   -0.04722
 71 O    -0.00032   -0.01390   -0.16552
 72 N     1.42265   -4.32895    0.63080
 73 O    -1.87628    3.07931    5.64352
 74 N     0.28981    1.15392   -6.48502

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.418219    2.577466   24.055660    ( 0.0000,  0.0000,  0.0000)
  73 O      2.760104    3.768786   25.560417    ( 0.0000,  0.0000,  0.0000)
  74 N      3.224262    2.674559   25.266734    ( 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  22:50:12  -2.68   +inf  -530.633413    4      1      
iter:   2  22:53:38  -1.94  -2.12  -566.857504    36     1      
iter:   3  22:57:02  -1.90  -1.35  -534.276842    3      1      
iter:   4  23:00:26  -2.46  -1.72  -532.952181    3      1      
iter:   5  23:03:50  -2.65  -1.88  -530.199377    4      1      
iter:   6  23:07:15  -3.42  -2.30  -529.990656    4      1      
iter:   7  23:10:40  -3.58  -2.45  -530.120220    3      1      
iter:   8  23:14:04  -3.33  -2.33  -529.830147    3      1      
iter:   9  23:17:28  -3.23  -2.65  -530.303399    3      1      
iter:  10  23:20:44  -3.77  -2.13  -529.801798    3      1      
iter:  11  23:24:08  -3.86  -2.64  -529.757778    3      1      
iter:  12  23:27:31  -4.65  -3.25  -529.761008    3      1      
iter:  13  23:30:54  -5.19  -3.20  -529.754505    3      1      
iter:  14  23:34:19  -5.09  -3.33  -529.748497    3      1      
iter:  15  23:37:43  -4.72  -3.59  -529.750833    3      1      
iter:  16  23:41:07  -5.31  -3.29  -529.745990    2      1      
iter:  17  23:44:29  -5.33  -3.60  -529.743434    3      1      
iter:  18  23:47:47  -5.52  -3.76  -529.746728    3      1      
iter:  19  23:51:08  -5.56  -3.59  -529.744823    3      1      
iter:  20  23:54:29  -6.12  -3.82  -529.744019    2      1      
iter:  21  23:57:41  -6.45  -4.12  -529.743784    2      1      
iter:  22  00:00:54  -6.66  -4.17  -529.744188    2      1      
iter:  23  00:04:06  -6.43  -4.28  -529.744145    2      1      
iter:  24  00:07:13  -6.74  -4.58  -529.744045    2      1      
iter:  25  00:10:26  -7.46  -4.45  -529.744269    2      1      

Converged after 25 iterations.

Dipole moment: (-54.084373, -38.272044, -0.387257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +330.084300
Potential:     -494.100155
External:        +0.000000
XC:            -381.320033
Entropy (-ST):   -1.988059
Local:          +16.585648
--------------------------
Free energy:   -530.738299
Extrapolated:  -529.744269

Fermi level: -6.17876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.18522    0.11470
  0   343     -6.17082    0.10671
  0   344     -6.16638    0.10425
  0   345     -6.16335    0.10257

  1   342     -6.29434    0.33803
  1   343     -6.20547    0.25172
  1   344     -6.18287    0.22679
  1   345     -6.15393    0.19478



Forces in eV/Ang:
  0 O    -0.00012   -0.01822    2.02087
  1 Ru   -0.00016   -0.00461   -2.40064
  2 Ru    0.00008   -0.00898    1.49320
  3 O    -1.16394    0.00090   -0.56442
  4 O     1.16394    0.00086   -0.56442
  5 O     0.00015   -0.01786   -0.17434
  6 O    -0.00009   -0.01595    0.37273
  7 Ru   -0.00004    0.00071   -0.12493
  8 Ru   -0.00043   -0.02241    0.16372
  9 O    -0.78965    0.00267    0.06688
 10 O     0.78980    0.00270    0.06685
 11 O    -0.00014   -0.01333   -0.09385
 12 O     0.00049   -0.00511    0.03527
 13 Ru    0.00288   -0.10983    0.03317
 14 Ru   -0.00021    0.00266   -0.02390
 15 O    -0.01433    0.00152    0.01060
 16 O     0.01413    0.00172    0.00975
 17 O    -0.01023   -0.04562    0.16696
 18 O    -0.00039    0.00921   -0.03696
 19 Ru   -0.00614    0.05185    0.29435
 20 Ru    0.04055    0.18772   -0.96503
 21 O    -0.18997    0.24438    0.19718
 22 O     0.19251    0.25047    0.20412
 23 O     0.01195   -0.01395   -0.34246
 24 O    -0.00000   -0.00228    2.00011
 25 Ru    0.00001    0.01890   -2.43015
 26 Ru    0.00003    0.00142    1.51855
 27 O    -1.22004   -0.00278   -0.59079
 28 O     1.22002   -0.00272   -0.59072
 29 O     0.00008    0.00744   -0.24984
 30 O    -0.00001    0.00200    0.36438
 31 Ru   -0.00016    0.01497   -0.15441
 32 Ru   -0.00006   -0.05277    0.19040
 33 O    -0.85031   -0.00241    0.01645
 34 O     0.85052   -0.00245    0.01643
 35 O    -0.00053   -0.01681   -0.13617
 36 O    -0.00053   -0.02467   -0.00977
 37 Ru    0.00720    0.13602    0.00880
 38 Ru    0.00100   -0.00688   -0.02124
 39 O    -0.00701    0.00724    0.00077
 40 O     0.00611    0.00743    0.00044
 41 O    -0.00251    0.01846    0.08396
 42 O     0.00039   -0.00608   -0.03172
 43 Ru   -0.01974   -0.02684    0.33418
 44 Ru    0.01369   -0.00805    0.17776
 45 O    -0.19928   -0.24898    0.07266
 46 O     0.19448   -0.25291    0.11830
 47 O     0.00509    0.00994   -0.25303
 48 O     0.00016    0.02151    2.01799
 49 Ru   -0.00007   -0.01448   -2.42047
 50 Ru   -0.00002    0.00743    1.49458
 51 O    -1.21972    0.00190   -0.59010
 52 O     1.21976    0.00192   -0.59007
 53 O     0.00016    0.01086   -0.20630
 54 O     0.00003    0.01331    0.37263
 55 Ru   -0.00016   -0.01421   -0.16703
 56 Ru   -0.00048    0.07008    0.17375
 57 O    -0.86588   -0.00357    0.04036
 58 O     0.86624   -0.00356    0.04032
 59 O    -0.00068    0.02440   -0.11657
 60 O     0.00003    0.03316   -0.04555
 61 Ru   -0.00072   -0.02268    0.00708
 62 Ru    0.00118   -0.00735   -0.01637
 63 O    -0.01068    0.00179   -0.00200
 64 O     0.01104    0.00177   -0.00209
 65 O     0.00061    0.00322    0.05978
 66 O     0.00154    0.01914   -0.03474
 67 Ru   -0.00267   -0.01721    0.24478
 68 Ru   -0.00097   -0.08305    0.09126
 69 O     0.02000   -0.00170   -0.05321
 70 O    -0.01874   -0.00138   -0.05262
 71 O    -0.00065   -0.01343   -0.17489
 72 N     1.22667   -3.81790    0.81419
 73 O    -1.79557    2.97991    5.06017
 74 N     0.47231    0.70571   -5.97202

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.424604    2.586397   24.060220    ( 0.0000,  0.0000,  0.0000)
  73 O      2.746485    3.765807   25.559776    ( 0.0000,  0.0000,  0.0000)
  74 N      3.228710    2.667784   25.275772    ( 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  00:18:28  -2.71   +inf  -530.384669    4      1      
iter:   2  00:21:51  -2.13  -2.18  -554.177222    35     1      
iter:   3  00:25:09  -1.96  -1.42  -536.327304    3      1      
iter:   4  00:28:31  -2.50  -1.64  -530.761439    4      1      
iter:   5  00:31:56  -2.74  -2.11  -530.001438    4      1      
iter:   6  00:35:21  -3.35  -2.42  -529.777813    4      1      
iter:   7  00:38:45  -3.29  -2.77  -529.940032    3      1      
iter:   8  00:42:02  -3.45  -2.42  -529.683521    3      1      
iter:   9  00:45:26  -3.78  -3.05  -529.678483    3      1      
iter:  10  00:48:49  -4.20  -3.24  -529.688069    3      1      
iter:  11  00:52:13  -4.89  -3.13  -529.680549    2      1      
iter:  12  00:55:36  -4.94  -3.39  -529.676222    3      1      
iter:  13  00:58:59  -4.88  -3.26  -529.678771    2      1      
iter:  14  01:02:23  -5.04  -3.56  -529.677109    3      1      
iter:  15  01:05:46  -4.98  -3.39  -529.691510    3      1      
iter:  16  01:09:04  -5.20  -3.07  -529.677429    2      1      
iter:  17  01:12:27  -5.35  -3.62  -529.674475    1      1      
iter:  18  01:15:47  -5.75  -4.18  -529.674427    2      1      
iter:  19  01:19:06  -6.08  -4.22  -529.674227    2      1      
iter:  20  01:22:26  -6.65  -4.24  -529.674059    2      1      
iter:  21  01:25:32  -6.60  -4.10  -529.675201    2      1      
iter:  22  01:28:44  -7.03  -4.36  -529.674927    2      1      
iter:  23  01:31:55  -7.02  -4.64  -529.674939    2      1      
iter:  24  01:35:07  -7.23  -4.77  -529.674961    2      1      
iter:  25  01:38:18  -7.42  -4.79  -529.675305    2      1      

Converged after 25 iterations.

Dipole moment: (-54.081432, -38.266231, -0.412445) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +329.369769
Potential:     -493.570789
External:        +0.000000
XC:            -381.058230
Entropy (-ST):   -2.003174
Local:          +16.585532
--------------------------
Free energy:   -530.676892
Extrapolated:  -529.675305

Fermi level: -6.20212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.20877    0.11480
  0   343     -6.19550    0.10744
  0   344     -6.18958    0.10415
  0   345     -6.18656    0.10249

  1   342     -6.31734    0.33774
  1   343     -6.22925    0.25219
  1   344     -6.20620    0.22676
  1   345     -6.17726    0.19475



Forces in eV/Ang:
  0 O    -0.00015   -0.01820    2.02599
  1 Ru   -0.00013   -0.00463   -2.39801
  2 Ru    0.00010   -0.00904    1.48185
  3 O    -1.15954    0.00089   -0.56625
  4 O     1.15952    0.00084   -0.56624
  5 O     0.00014   -0.01786   -0.17069
  6 O    -0.00009   -0.01600    0.36717
  7 Ru   -0.00005    0.00063   -0.12387
  8 Ru   -0.00041   -0.02243    0.16543
  9 O    -0.78766    0.00267    0.06752
 10 O     0.78782    0.00272    0.06751
 11 O    -0.00015   -0.01334   -0.09207
 12 O     0.00043   -0.00543    0.03637
 13 Ru    0.00300   -0.11037    0.03544
 14 Ru   -0.00020    0.00266   -0.02307
 15 O    -0.01402    0.00159    0.01074
 16 O     0.01392    0.00175    0.00983
 17 O    -0.00921   -0.04646    0.16520
 18 O    -0.00036    0.00935   -0.04041
 19 Ru   -0.00557    0.04969    0.29661
 20 Ru    0.03668    0.19265   -0.97287
 21 O    -0.18883    0.24439    0.20266
 22 O     0.19203    0.25047    0.20833
 23 O     0.00730   -0.01490   -0.33471
 24 O    -0.00001   -0.00221    2.00526
 25 Ru    0.00004    0.01884   -2.42748
 26 Ru    0.00004    0.00151    1.50725
 27 O    -1.21567   -0.00270   -0.59262
 28 O     1.21564   -0.00264   -0.59254
 29 O     0.00007    0.00755   -0.24637
 30 O    -0.00001    0.00197    0.35880
 31 Ru   -0.00017    0.01512   -0.15340
 32 Ru   -0.00002   -0.05274    0.19235
 33 O    -0.84830   -0.00239    0.01706
 34 O     0.84853   -0.00244    0.01706
 35 O    -0.00051   -0.01681   -0.13428
 36 O    -0.00066   -0.02467   -0.00993
 37 Ru    0.00756    0.13730    0.01075
 38 Ru    0.00093   -0.00682   -0.02029
 39 O    -0.00657    0.00721    0.00082
 40 O     0.00573    0.00740    0.00047
 41 O    -0.00240    0.01845    0.08735
 42 O     0.00031   -0.00606   -0.03477
 43 Ru   -0.01854   -0.02139    0.33888
 44 Ru    0.01286   -0.00982    0.18799
 45 O    -0.19818   -0.25039    0.07229
 46 O     0.19376   -0.25378    0.11703
 47 O     0.00473    0.01122   -0.25633
 48 O     0.00016    0.02143    2.02305
 49 Ru   -0.00010   -0.01441   -2.41794
 50 Ru   -0.00002    0.00740    1.48327
 51 O    -1.21533    0.00184   -0.59193
 52 O     1.21538    0.00187   -0.59189
 53 O     0.00015    0.01077   -0.20262
 54 O     0.00003    0.01338    0.36703
 55 Ru   -0.00015   -0.01425   -0.16604
 56 Ru   -0.00046    0.07004    0.17555
 57 O    -0.86388   -0.00359    0.04096
 58 O     0.86422   -0.00358    0.04088
 59 O    -0.00065    0.02439   -0.11477
 60 O    -0.00005    0.03345   -0.04547
 61 Ru   -0.00073   -0.02334    0.00842
 62 Ru    0.00107   -0.00735   -0.01550
 63 O    -0.01058    0.00179   -0.00206
 64 O     0.01105    0.00176   -0.00220
 65 O     0.00066    0.00388    0.06095
 66 O     0.00136    0.01887   -0.03816
 67 Ru   -0.00207   -0.02017    0.25337
 68 Ru   -0.00137   -0.08674    0.09537
 69 O     0.02028   -0.00120   -0.05023
 70 O    -0.01875   -0.00087   -0.04977
 71 O    -0.00088   -0.01328   -0.17069
 72 N     1.09486   -3.32334    0.89755
 73 O    -1.72662    2.91799    4.42582
 74 N     0.60920    0.31896   -5.44941

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                 N                
            O                     
                 N  Ru            
          ORu   O     O           
        O   O     Ru              
         Ru   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O   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      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.431097    2.595421   24.065713    ( 0.0000,  0.0000,  0.0000)
  73 O      2.732099    3.764206   25.558258    ( 0.0000,  0.0000,  0.0000)
  74 N      3.233636    2.661038   25.285389    ( 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  01:46:19  -2.65   +inf  -530.841891    4      1      
iter:   2  01:49:42  -1.74  -2.04  -585.627400    4      1      
iter:   3  01:52:59  -1.81  -1.28  -532.194563    3      1      
iter:   4  01:56:22  -2.52  -1.85  -533.048489    3      1      
iter:   5  01:59:44  -2.84  -1.85  -529.965692    4      1      
iter:   6  02:03:08  -3.22  -2.39  -529.726290    3      1      
iter:   7  02:06:31  -3.10  -2.74  -529.795748    3      1      
iter:   8  02:09:55  -3.31  -2.43  -529.667015    3      1      
iter:   9  02:13:13  -3.90  -2.81  -529.757428    3      1      
iter:  10  02:16:37  -3.97  -2.53  -529.634672    3      1      
iter:  11  02:20:00  -4.32  -3.07  -529.625119    3      1      
iter:  12  02:23:24  -4.78  -3.28  -529.627628    3      1      
iter:  13  02:26:48  -4.80  -3.42  -529.655602    3      1      
iter:  14  02:30:12  -4.75  -2.89  -529.631710    3      1      
iter:  15  02:33:28  -4.84  -3.18  -529.624647    3      1      
iter:  16  02:36:52  -5.17  -3.08  -529.621866    2      1      
iter:  17  02:40:12  -5.24  -3.27  -529.622801    3      1      
iter:  18  02:43:32  -5.17  -3.78  -529.634383    2      1      
iter:  19  02:46:44  -5.28  -3.12  -529.621320    2      1      
iter:  20  02:49:55  -5.38  -3.80  -529.620858    3      1      
iter:  21  02:52:47  -5.65  -3.76  -529.620986    2      1      
iter:  22  02:55:34  -6.12  -4.09  -529.621493    2      1      
iter:  23  02:58:22  -6.44  -4.21  -529.621119    2      1      
iter:  24  03:01:09  -6.51  -4.06  -529.621041    2      1      
iter:  25  03:03:57  -6.56  -3.98  -529.621819    2      1      
iter:  26  03:06:44  -6.83  -4.53  -529.622286    2      1      
iter:  27  03:09:32  -7.39  -4.47  -529.621882    2      1      
iter:  28  03:12:20  -7.83  -4.61  -529.621954    2      1      

Converged after 28 iterations.

Dipole moment: (-54.078709, -38.259937, -0.438487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3061146.792337)

Kinetic:       +328.509004
Potential:     -492.928375
External:        +0.000000
XC:            -380.780033
Entropy (-ST):   -2.012710
Local:          +16.583804
--------------------------
Free energy:   -530.628309
Extrapolated:  -529.621954

Fermi level: -6.22588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.23330    0.11523
  0   343     -6.22176    0.10882
  0   344     -6.21300    0.10396
  0   345     -6.20997    0.10229

  1   342     -6.34153    0.33808
  1   343     -6.25238    0.25150
  1   344     -6.23029    0.22712
  1   345     -6.20055    0.19422



Forces in eV/Ang:
  0 O    -0.00018   -0.01819    2.02375
  1 Ru   -0.00010   -0.00464   -2.40399
  2 Ru    0.00011   -0.00902    1.48266
  3 O    -1.15915    0.00092   -0.56830
  4 O     1.15912    0.00086   -0.56830
  5 O     0.00012   -0.01780   -0.17056
  6 O    -0.00009   -0.01602    0.36887
  7 Ru   -0.00005    0.00067   -0.12371
  8 Ru   -0.00037   -0.02243    0.16482
  9 O    -0.78763    0.00271    0.06776
 10 O     0.78780    0.00277    0.06776
 11 O    -0.00016   -0.01335   -0.09179
 12 O     0.00039   -0.00577    0.03658
 13 Ru    0.00303   -0.11157    0.03474
 14 Ru   -0.00020    0.00265   -0.02467
 15 O    -0.01423    0.00173    0.01024
 16 O     0.01425    0.00189    0.00928
 17 O    -0.00814   -0.04738    0.16173
 18 O    -0.00038    0.00955   -0.03978
 19 Ru   -0.00431    0.04766    0.29170
 20 Ru    0.03023    0.19797   -0.98859
 21 O    -0.18882    0.24580    0.20283
 22 O     0.19265    0.25190    0.20742
 23 O     0.00394   -0.01517   -0.33585
 24 O    -0.00001   -0.00224    2.00307
 25 Ru    0.00007    0.01877   -2.43347
 26 Ru    0.00004    0.00149    1.50804
 27 O    -1.21526   -0.00275   -0.59469
 28 O     1.21522   -0.00268   -0.59461
 29 O     0.00006    0.00755   -0.24645
 30 O    -0.00001    0.00195    0.36054
 31 Ru   -0.00018    0.01510   -0.15326
 32 Ru    0.00003   -0.05279    0.19197
 33 O    -0.84822   -0.00245    0.01724
 34 O     0.84847   -0.00250    0.01726
 35 O    -0.00049   -0.01689   -0.13387
 36 O    -0.00080   -0.02504   -0.01157
 37 Ru    0.00779    0.13925    0.00959
 38 Ru    0.00082   -0.00674   -0.02160
 39 O    -0.00668    0.00707    0.00009
 40 O     0.00593    0.00725   -0.00029
 41 O    -0.00224    0.01903    0.08938
 42 O     0.00008   -0.00630   -0.03422
 43 Ru   -0.01664   -0.01602    0.33864
 44 Ru    0.01198   -0.01179    0.19748
 45 O    -0.19849   -0.25354    0.06814
 46 O     0.19465   -0.25668    0.11183
 47 O     0.00373    0.01106   -0.26868
 48 O     0.00016    0.02145    2.02079
 49 Ru   -0.00011   -0.01433   -2.42384
 50 Ru   -0.00001    0.00741    1.48406
 51 O    -1.21492    0.00185   -0.59402
 52 O     1.21497    0.00188   -0.59397
 53 O     0.00014    0.01070   -0.20253
 54 O     0.00003    0.01340    0.36876
 55 Ru   -0.00013   -0.01426   -0.16597
 56 Ru   -0.00043    0.07005    0.17497
 57 O    -0.86382   -0.00359    0.04112
 58 O     0.86413   -0.00357    0.04102
 59 O    -0.00062    0.02446   -0.11443
 60 O    -0.00013    0.03414   -0.04684
 61 Ru   -0.00075   -0.02398    0.00731
 62 Ru    0.00094   -0.00736   -0.01700
 63 O    -0.01091    0.00180   -0.00275
 64 O     0.01148    0.00175   -0.00292
 65 O     0.00074    0.00416    0.06083
 66 O     0.00111    0.01881   -0.03778
 67 Ru   -0.00152   -0.02315    0.25324
 68 Ru   -0.00187   -0.09049    0.09673
 69 O     0.02073   -0.00057   -0.05475
 70 O    -0.01884   -0.00009   -0.05460
 71 O    -0.00119   -0.01238   -0.17629
 72 N     0.88100   -2.72554    1.02105
 73 O    -1.69218    2.75889    3.67113
 74 N     0.71130   -0.13024   -4.84495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 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      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 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      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.437526    2.602587   24.072231    ( 0.0000,  0.0000,  0.0000)
  73 O      2.716546    3.763448   25.555075    ( 0.0000,  0.0000,  0.0000)
  74 N      3.239706    2.652925   25.294314    ( 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  03:19:10  -2.63   +inf  -529.895246    4      1      
iter:   2  03:22:03  -2.56  -2.45  -536.005864    32     1      
iter:   3  03:24:56  -2.26  -1.70  -536.484989    4      1      
iter:   4  03:27:48  -2.78  -1.64  -529.944681    3      1      
iter:   5  03:30:40  -3.05  -2.34  -529.751920    3      1      
iter:   6  03:33:31  -3.65  -2.62  -529.686617    3      1      
iter:   7  03:36:23  -3.47  -2.88  -529.628006    3      1      
iter:   8  03:39:14  -3.85  -2.93  -529.611669    3      1      
iter:   9  03:42:06  -4.10  -3.07  -529.611818    3      1      
iter:  10  03:44:58  -3.97  -3.27  -529.664200    3      1      
iter:  11  03:47:50  -4.34  -2.56  -529.599071    3      1      
iter:  12  03:50:41  -4.29  -3.29  -529.607666    2      1      
iter:  13  03:53:33  -4.57  -3.21  -529.599644    3      1      
iter:  14  03:56:25  -4.89  -3.18  -529.597402    3      1      
iter:  15  03:59:17  -5.22  -3.58  -529.599412    2      1      
iter:  16  04:02:08  -4.98  -3.65  -529.599040    2      1      
iter:  17  04:05:00  -5.23  -3.65  -529.595871    3      1      
iter:  18  04:07:50  -5.34  -3.67  -529.596845    2      1      
iter:  19  04:10:38  -5.70  -4.32  -529.597076    2      1      
iter:  20  04:13:26  -6.22  -4.34  -529.596951    2      1      
iter:  21  04:16:13  -6.72  -4.49  -529.597564    2      1      
