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

User:   hao@node058.cluster
Date:   Thu May 27 02:18:10 2021
Arch:   x86_64
Pid:    5719
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: 92.09 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                
            O    N                
          O         Ru            
           Ru   N     O           
        O   O     Ru              
         Ru   O     O             
            Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        RuO       O Ru            
          ORu  Ru   O O           
        O   O     Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.185053    1.776494   23.308975    ( 0.0000,  0.0000,  0.0000)
  73 O      3.142892    2.976516   25.296536    ( 0.0000,  0.0000,  0.0000)
  74 N      3.177255    2.365368   24.284154    ( 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  02:23:12  +0.80   +inf  -649.337860    4      1      
iter:   2  02:27:03  -0.07  -1.02  -635.231336    3      1      
iter:   3  02:30:54  +0.03  -1.03  -955.050855    3      1      
iter:   4  02:34:42  -0.12  -0.94  -687.089827    30     1      
iter:   5  02:38:32  +0.10  -1.08  -559.142402    38     1      
iter:   6  02:42:21  -0.93  -1.33  -539.960298    33     1      
iter:   7  02:46:10  -1.11  -1.44  -537.578159    3      1      
iter:   8  02:50:00  -1.64  -1.47  -535.390829    4      1      
iter:   9  02:53:50  -1.91  -1.50  -537.817056    4      1      
iter:  10  02:57:40  -2.06  -1.48  -534.719993    2      1      
iter:  11  03:01:30  -1.65  -1.58  -534.703559    37     1      
iter:  12  03:05:21  -1.68  -1.74  -536.369657    4      1      
iter:  13  03:09:13  -2.22  -1.76  -535.409057    3      1      
iter:  14  03:13:00  -2.16  -1.83  -533.800269    4      1      
iter:  15  03:16:52  -2.33  -2.09  -534.321807    4      1      
iter:  16  03:20:43  -2.54  -2.07  -533.857926    4      1      
iter:  17  03:24:32  -2.83  -2.18  -533.657848    4      1      
iter:  18  03:28:20  -3.02  -2.42  -533.571333    3      1      
iter:  19  03:32:08  -3.14  -2.63  -533.557153    3      1      
iter:  20  03:35:57  -3.66  -2.62  -533.604849    3      1      
iter:  21  03:39:46  -3.85  -2.57  -533.574372    3      1      
iter:  22  03:43:36  -3.69  -2.67  -533.528612    3      1      
iter:  23  03:47:25  -3.90  -2.93  -533.527863    3      1      
iter:  24  03:51:14  -4.26  -3.06  -533.531801    3      1      
iter:  25  03:55:04  -4.46  -3.08  -533.529317    3      1      
iter:  26  03:58:50  -4.92  -3.10  -533.530518    3      1      
iter:  27  04:02:39  -4.82  -3.17  -533.533686    3      1      
iter:  28  04:06:28  -5.19  -3.19  -533.530563    2      1      
iter:  29  04:10:19  -5.20  -3.26  -533.531212    3      1      
iter:  30  04:14:08  -5.17  -3.33  -533.533824    3      1      
iter:  31  04:17:58  -5.25  -3.32  -533.530653    3      1      
iter:  32  04:21:48  -5.33  -3.39  -533.531201    2      1      
iter:  33  04:25:37  -5.59  -3.55  -533.532732    3      1      
iter:  34  04:29:26  -5.60  -3.57  -533.531317    3      1      
iter:  35  04:33:15  -5.86  -3.71  -533.531073    2      1      
iter:  36  04:37:01  -6.02  -3.82  -533.532123    2      1      
iter:  37  04:40:51  -6.46  -3.86  -533.531021    2      1      
iter:  38  04:44:41  -6.28  -3.88  -533.531451    3      1      
iter:  39  04:48:30  -5.76  -4.00  -533.533400    2      1      
iter:  40  04:52:20  -6.03  -3.75  -533.531840    3      1      
iter:  41  04:56:09  -6.40  -4.28  -533.531765    2      1      
iter:  42  04:59:58  -6.86  -4.42  -533.532023    2      1      
iter:  43  05:03:47  -7.06  -4.44  -533.531765    2      1      
iter:  44  05:07:36  -7.14  -4.43  -533.531956    2      1      
iter:  45  05:11:25  -7.39  -4.61  -533.532120    2      1      
iter:  46  05:15:14  -7.44  -4.67  -533.531802    2      1      

Converged after 46 iterations.

Dipole moment: (-54.127414, -38.537914, 0.555549) |e|*Ang

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

Kinetic:       +333.415210
Potential:     -498.358586
External:        +0.000000
XC:            -384.275809
Entropy (-ST):   -1.824832
Local:          +16.599798
--------------------------
Free energy:   -534.444218
Extrapolated:  -533.531802

Fermi level: -5.34264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.35991    0.12068
  0   343     -5.33083    0.10455
  0   344     -5.32860    0.10332
  0   345     -5.32756    0.10274

  1   342     -5.46003    0.33949
  1   343     -5.37178    0.25437
  1   344     -5.35035    0.23078
  1   345     -5.31775    0.19470



Forces in eV/Ang:
  0 O     0.00001   -0.01841    1.98940
  1 Ru    0.00003   -0.00532   -2.37305
  2 Ru   -0.00002   -0.00893    1.49405
  3 O    -1.15841    0.00082   -0.57027
  4 O     1.15841    0.00083   -0.57028
  5 O    -0.00005   -0.01787   -0.18272
  6 O     0.00001   -0.01558    0.37023
  7 Ru    0.00007    0.00104   -0.12885
  8 Ru    0.00016   -0.02313    0.16738
  9 O    -0.78842    0.00232    0.06547
 10 O     0.78842    0.00228    0.06549
 11 O    -0.00042   -0.01351   -0.09137
 12 O     0.00015    0.00036    0.01838
 13 Ru   -0.00042   -0.06367    0.01656
 14 Ru    0.00045    0.00265   -0.01605
 15 O    -0.01007    0.00284    0.00427
 16 O     0.01061    0.00291    0.00389
 17 O     0.00622   -0.01015    0.15113
 18 O    -0.00004    0.00546    0.00040
 19 Ru    0.00144    0.02075    0.03960
 20 Ru   -0.02084    0.06218   -0.25126
 21 O    -0.08741    0.12131    0.10539
 22 O     0.08650    0.11819    0.10058
 23 O    -0.00299   -0.00843   -0.02716
 24 O    -0.00003   -0.00200    1.96738
 25 Ru    0.00003    0.02005   -2.40313
 26 Ru   -0.00002    0.00128    1.51897
 27 O    -1.21446   -0.00256   -0.59662
 28 O     1.21447   -0.00257   -0.59662
 29 O    -0.00005    0.00467   -0.25499
 30 O     0.00001    0.00176    0.36275
 31 Ru    0.00008    0.01458   -0.15883
 32 Ru    0.00013   -0.04902    0.18965
 33 O    -0.84931   -0.00177    0.01512
 34 O     0.84931   -0.00175    0.01514
 35 O    -0.00034   -0.01628   -0.13181
 36 O     0.00044   -0.01258    0.01794
 37 Ru   -0.00034    0.06718    0.00155
 38 Ru    0.00013   -0.00628   -0.01400
 39 O    -0.00247    0.00679   -0.00473
 40 O     0.00294    0.00670   -0.00507
 41 O    -0.00027   -0.00082    0.02182
 42 O    -0.00087    0.01220   -0.00453
 43 Ru    0.00036   -0.02758   -0.03599
 44 Ru    0.00019    0.06090   -0.02232
 45 O    -0.06902   -0.09302    0.04906
 46 O     0.06618   -0.08610    0.04013
 47 O     0.00063   -0.00382    0.03851
 48 O    -0.00002    0.02135    1.98572
 49 Ru    0.00001   -0.01487   -2.39547
 50 Ru   -0.00003    0.00752    1.49459
 51 O    -1.21379    0.00178   -0.59570
 52 O     1.21380    0.00177   -0.59569
 53 O    -0.00005    0.01369   -0.21343
 54 O     0.00001    0.01319    0.37111
 55 Ru    0.00011   -0.01416   -0.17273
 56 Ru    0.00012    0.06674    0.17299
 57 O    -0.86640   -0.00386    0.03932
 58 O     0.86633   -0.00383    0.03935
 59 O    -0.00033    0.02394   -0.11072
 60 O     0.00047    0.01715   -0.02065
 61 Ru    0.00024   -0.00946   -0.00227
 62 Ru    0.00026   -0.00781   -0.01048
 63 O    -0.00497    0.00108   -0.00302
 64 O     0.00525    0.00115   -0.00301
 65 O     0.00034    0.00073    0.02743
 66 O     0.00009    0.00815    0.00486
 67 Ru   -0.00076    0.01890   -0.01352
 68 Ru   -0.00124   -0.00447    0.02338
 69 O     0.01477   -0.00780   -0.00596
 70 O    -0.01429   -0.00791   -0.00590
 71 O     0.00013   -0.00732    0.00202
 72 N     0.09732   -0.12473   -0.19574
 73 O     0.04127    0.09654    0.31844
 74 N    -0.09722   -0.14115   -0.42487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.186857    1.776303   23.308251    ( 0.0000,  0.0000,  0.0000)
  73 O      3.143095    2.980398   25.301894    ( 0.0000,  0.0000,  0.0000)
  74 N      3.176037    2.364556   24.280425    ( 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  05:31:41  -3.34   +inf  -533.806403    4      1      
iter:   2  05:35:32  -2.48  -2.40  -545.352667    3      1      
iter:   3  05:39:22  -2.71  -1.57  -533.580515    3      1      
iter:   4  05:43:13  -3.41  -2.82  -533.552841    3      1      
iter:   5  05:47:03  -3.96  -2.93  -533.539583    3      1      
iter:   6  05:50:52  -4.33  -3.36  -533.537092    3      1      
iter:   7  05:54:41  -4.39  -3.59  -533.537754    3      1      
iter:   8  05:58:31  -4.84  -3.42  -533.534609    3      1      
iter:   9  06:02:21  -5.11  -3.14  -533.533983    2      1      
iter:  10  06:06:09  -5.39  -3.86  -533.534611    3      1      
iter:  11  06:09:57  -5.10  -3.68  -533.531298    3      1      
iter:  12  06:13:44  -5.34  -3.66  -533.531484    2      1      
iter:  13  06:17:33  -5.56  -3.82  -533.531930    3      1      
iter:  14  06:21:22  -5.91  -4.20  -533.532268    2      1      
iter:  15  06:25:13  -6.54  -4.22  -533.531864    2      1      
iter:  16  06:29:03  -6.62  -4.34  -533.532478    2      1      
iter:  17  06:32:53  -6.92  -4.24  -533.531745    2      1      
iter:  18  06:36:44  -7.01  -4.47  -533.531967    2      1      
iter:  19  06:40:34  -7.18  -4.90  -533.531953    2      1      
iter:  20  06:44:24  -7.50  -4.93  -533.531994    2      1      

Converged after 20 iterations.

Dipole moment: (-54.127952, -38.538005, 0.534654) |e|*Ang

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

Kinetic:       +332.483960
Potential:     -497.610152
External:        +0.000000
XC:            -384.116431
Entropy (-ST):   -1.824170
Local:          +16.622713
--------------------------
Free energy:   -534.444079
Extrapolated:  -533.531994

Fermi level: -5.35960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37698    0.12074
  0   343     -5.34772    0.10452
  0   344     -5.34522    0.10314
  0   345     -5.34445    0.10271

  1   342     -5.47653    0.33912
  1   343     -5.38957    0.25528
  1   344     -5.36727    0.23074
  1   345     -5.33494    0.19495



Forces in eV/Ang:
  0 O     0.00001   -0.01850    1.99594
  1 Ru    0.00003   -0.00524   -2.36266
  2 Ru   -0.00002   -0.00907    1.49850
  3 O    -1.15885    0.00085   -0.56756
  4 O     1.15886    0.00086   -0.56756
  5 O    -0.00004   -0.01800   -0.18097
  6 O     0.00001   -0.01566    0.37084
  7 Ru    0.00008    0.00105   -0.12608
  8 Ru    0.00015   -0.02320    0.17102
  9 O    -0.78790    0.00232    0.06637
 10 O     0.78790    0.00228    0.06638
 11 O    -0.00041   -0.01354   -0.09001
 12 O     0.00016    0.00038    0.01786
 13 Ru   -0.00040   -0.06339    0.01734
 14 Ru    0.00044    0.00267   -0.01514
 15 O    -0.00989    0.00293    0.00450
 16 O     0.01042    0.00300    0.00413
 17 O     0.00592   -0.00813    0.15073
 18 O    -0.00008    0.00570   -0.00120
 19 Ru    0.00137    0.01960    0.03673
 20 Ru   -0.02033    0.05642   -0.25485
 21 O    -0.08720    0.12023    0.10237
 22 O     0.08642    0.11737    0.09800
 23 O    -0.00269   -0.00867   -0.02899
 24 O    -0.00002   -0.00201    1.97393
 25 Ru    0.00003    0.01980   -2.39252
 26 Ru   -0.00002    0.00123    1.52334
 27 O    -1.21495   -0.00274   -0.59393
 28 O     1.21496   -0.00275   -0.59394
 29 O    -0.00005    0.00466   -0.25323
 30 O     0.00001    0.00175    0.36349
 31 Ru    0.00008    0.01448   -0.15597
 32 Ru    0.00012   -0.04903    0.19351
 33 O    -0.84878   -0.00184    0.01603
 34 O     0.84878   -0.00181    0.01605
 35 O    -0.00034   -0.01626   -0.13027
 36 O     0.00045   -0.01260    0.01777
 37 Ru   -0.00035    0.06606    0.00241
 38 Ru    0.00013   -0.00637   -0.01314
 39 O    -0.00223    0.00665   -0.00439
 40 O     0.00269    0.00656   -0.00472
 41 O    -0.00027   -0.00104    0.02384
 42 O    -0.00086    0.01215   -0.00615
 43 Ru    0.00027   -0.02556   -0.03711
 44 Ru    0.00024    0.06235   -0.03049
 45 O    -0.06928   -0.09254    0.04635
 46 O     0.06679   -0.08617    0.03830
 47 O     0.00061   -0.00348    0.03212
 48 O    -0.00001    0.02144    1.99228
 49 Ru    0.00001   -0.01471   -2.38476
 50 Ru   -0.00003    0.00771    1.49906
 51 O    -1.21429    0.00194   -0.59302
 52 O     1.21429    0.00193   -0.59302
 53 O    -0.00005    0.01384   -0.21169
 54 O     0.00001    0.01327    0.37178
 55 Ru    0.00011   -0.01407   -0.16987
 56 Ru    0.00012    0.06683    0.17673
 57 O    -0.86589   -0.00378    0.04019
 58 O     0.86583   -0.00376    0.04022
 59 O    -0.00033    0.02395   -0.10923
 60 O     0.00047    0.01745   -0.02079
 61 Ru    0.00022   -0.00938   -0.00147
 62 Ru    0.00027   -0.00772   -0.00957
 63 O    -0.00482    0.00115   -0.00266
 64 O     0.00510    0.00122   -0.00264
 65 O     0.00034    0.00080    0.02917
 66 O     0.00010    0.00796    0.00297
 67 Ru   -0.00074    0.01819   -0.01362
 68 Ru   -0.00121   -0.00549    0.01402
 69 O     0.01377   -0.00758   -0.00969
 70 O    -0.01330   -0.00767   -0.00964
 71 O     0.00010   -0.00732   -0.00208
 72 N     0.08478   -0.26476   -0.46906
 73 O     0.06176   -0.30581   -0.34582
 74 N    -0.08822    0.37958    0.50631

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.188434    1.774922   23.305360    ( 0.0000,  0.0000,  0.0000)
  73 O      3.143486    2.980944   25.302268    ( 0.0000,  0.0000,  0.0000)
  74 N      3.174905    2.367233   24.283006    ( 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  07:08:11  -3.77   +inf  -533.612399    3      1      
iter:   2  07:12:01  -2.77  -2.58  -539.128137    3      1      
iter:   3  07:15:51  -3.04  -1.74  -533.561503    4      1      
iter:   4  07:19:40  -3.71  -2.92  -533.543739    3      1      
iter:   5  07:23:29  -4.45  -3.27  -533.540067    3      1      
iter:   6  07:27:19  -4.59  -3.40  -533.534236    3      1      
iter:   7  07:31:06  -4.95  -3.73  -533.536770    2      1      
iter:   8  07:34:55  -4.91  -3.59  -533.533993    3      1      
iter:   9  07:38:45  -5.30  -3.92  -533.532915    2      1      
iter:  10  07:42:35  -5.60  -4.13  -533.533878    3      1      
iter:  11  07:46:26  -5.56  -3.91  -533.534138    3      1      
iter:  12  07:50:18  -5.69  -3.84  -533.532715    2      1      
iter:  13  07:54:10  -6.09  -4.24  -533.532928    2      1      
iter:  14  07:58:01  -6.31  -4.39  -533.532965    2      1      
iter:  15  08:01:51  -6.29  -4.49  -533.532773    2      1      
iter:  16  08:05:39  -6.50  -4.53  -533.532981    2      1      
iter:  17  08:09:30  -6.91  -4.70  -533.532973    2      1      
iter:  18  08:13:22  -7.17  -4.70  -533.532691    2      1      
iter:  19  08:17:12  -7.44  -4.46  -533.532952    2      1      

Converged after 19 iterations.

Dipole moment: (-54.128169, -38.535793, 0.544259) |e|*Ang

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

Kinetic:       +331.814593
Potential:     -497.080189
External:        +0.000000
XC:            -383.985394
Entropy (-ST):   -1.824224
Local:          +16.630150
--------------------------
Free energy:   -534.445065
Extrapolated:  -533.532952

Fermi level: -5.35130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36872    0.12076
  0   343     -5.33948    0.10455
  0   344     -5.33681    0.10307
  0   345     -5.33625    0.10276

  1   342     -5.46832    0.33919
  1   343     -5.38117    0.25516
  1   344     -5.35899    0.23076
  1   345     -5.32667    0.19499



Forces in eV/Ang:
  0 O     0.00001   -0.01847    1.99409
  1 Ru    0.00003   -0.00558   -2.36407
  2 Ru   -0.00002   -0.00905    1.49678
  3 O    -1.15828    0.00074   -0.56809
  4 O     1.15829    0.00075   -0.56810
  5 O    -0.00004   -0.01797   -0.18084
  6 O     0.00001   -0.01564    0.37013
  7 Ru    0.00008    0.00073   -0.12732
  8 Ru    0.00014   -0.02322    0.17010
  9 O    -0.78775    0.00222    0.06642
 10 O     0.78775    0.00218    0.06643
 11 O    -0.00041   -0.01349   -0.09001
 12 O     0.00016    0.00042    0.01786
 13 Ru   -0.00037   -0.06407    0.01743
 14 Ru    0.00044    0.00267   -0.01489
 15 O    -0.00941    0.00282    0.00509
 16 O     0.00993    0.00289    0.00471
 17 O     0.00555   -0.00805    0.15005
 18 O    -0.00007    0.00561   -0.00121
 19 Ru    0.00131    0.01994    0.03892
 20 Ru   -0.01908    0.06176   -0.24584
 21 O    -0.08637    0.11852    0.10115
 22 O     0.08564    0.11583    0.09707
 23 O    -0.00258   -0.00864   -0.03088
 24 O    -0.00002   -0.00175    1.97201
 25 Ru    0.00003    0.02019   -2.39398
 26 Ru   -0.00002    0.00154    1.52172
 27 O    -1.21437   -0.00259   -0.59447
 28 O     1.21438   -0.00260   -0.59447
 29 O    -0.00005    0.00488   -0.25316
 30 O     0.00001    0.00183    0.36264
 31 Ru    0.00008    0.01482   -0.15725
 32 Ru    0.00012   -0.04874    0.19246
 33 O    -0.84862   -0.00173    0.01609
 34 O     0.84862   -0.00171    0.01610
 35 O    -0.00035   -0.01618   -0.13033
 36 O     0.00045   -0.01250    0.01767
 37 Ru   -0.00034    0.06653    0.00263
 38 Ru    0.00014   -0.00602   -0.01271
 39 O    -0.00174    0.00676   -0.00380
 40 O     0.00220    0.00667   -0.00413
 41 O    -0.00029   -0.00065    0.02463
 42 O    -0.00085    0.01270   -0.00622
 43 Ru    0.00018   -0.02627   -0.03505
 44 Ru    0.00031    0.05982   -0.02977
 45 O    -0.06768   -0.08982    0.04382
 46 O     0.06541   -0.08385    0.03640
 47 O     0.00064   -0.00254    0.03400
 48 O    -0.00001    0.02116    1.99035
 49 Ru    0.00001   -0.01476   -2.38662
 50 Ru   -0.00003    0.00738    1.49743
 51 O    -1.21368    0.00190   -0.59352
 52 O     1.21368    0.00189   -0.59352
 53 O    -0.00004    0.01360   -0.21162
 54 O     0.00001    0.01319    0.37094
 55 Ru    0.00010   -0.01408   -0.17114
 56 Ru    0.00011    0.06654    0.17568
 57 O    -0.86573   -0.00379    0.04025
 58 O     0.86567   -0.00376    0.04028
 59 O    -0.00034    0.02382   -0.10929
 60 O     0.00047    0.01732   -0.02097
 61 Ru    0.00021   -0.00928   -0.00125
 62 Ru    0.00027   -0.00807   -0.00921
 63 O    -0.00439    0.00114   -0.00205
 64 O     0.00468    0.00121   -0.00203
 65 O     0.00033    0.00041    0.03012
 66 O     0.00012    0.00753    0.00296
 67 Ru   -0.00073    0.01833   -0.01193
 68 Ru   -0.00118   -0.00461    0.01484
 69 O     0.01410   -0.00770   -0.00812
 70 O    -0.01366   -0.00779   -0.00807
 71 O     0.00009   -0.00831   -0.00127
 72 N     0.07048    0.14515    0.20164
 73 O     0.04539   -0.18643   -0.14886
 74 N    -0.04053   -0.11691   -0.32277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.191338    1.778600   23.309797    ( 0.0000,  0.0000,  0.0000)
  73 O      3.144191    2.981205   25.302093    ( 0.0000,  0.0000,  0.0000)
  74 N      3.173437    2.366865   24.278764    ( 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  08:30:31  -3.47   +inf  -533.648958    3      1      
iter:   2  08:34:21  -2.84  -2.60  -537.942838    3      1      
iter:   3  08:38:12  -3.10  -1.76  -533.623323    4      1      
iter:   4  08:42:00  -3.58  -2.61  -533.538106    3      1      
iter:   5  08:45:52  -4.26  -3.43  -533.534338    3      1      
iter:   6  08:49:38  -4.41  -3.35  -533.533757    3      1      
iter:   7  08:53:28  -4.48  -3.79  -533.531076    3      1      
iter:   8  08:57:16  -4.85  -3.57  -533.530917    2      1      
iter:   9  09:01:16  -5.07  -3.79  -533.531814    3      1      
iter:  10  09:05:07  -5.17  -3.82  -533.529876    2      1      
iter:  11  09:08:57  -5.42  -3.61  -533.529999    3      1      
iter:  12  09:12:47  -5.57  -3.91  -533.531297    2      1      
iter:  13  09:16:38  -6.07  -3.99  -533.530876    2      1      
iter:  14  09:20:28  -5.92  -4.15  -533.530347    2      1      
iter:  15  09:24:18  -5.79  -4.22  -533.530917    2      1      
iter:  16  09:28:04  -6.30  -4.23  -533.530739    2      1      
iter:  17  09:31:54  -6.57  -4.40  -533.530495    2      1      
iter:  18  09:35:46  -6.90  -4.69  -533.530756    2      1      
iter:  19  09:39:36  -6.87  -4.48  -533.530686    2      1      
iter:  20  09:43:26  -7.17  -4.60  -533.530460    2      1      
iter:  21  09:47:10  -7.65  -4.77  -533.530594    2      1      

Converged after 21 iterations.

Dipole moment: (-54.128296, -38.538205, 0.531736) |e|*Ang

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

Kinetic:       +332.672239
Potential:     -497.745368
External:        +0.000000
XC:            -384.173016
Entropy (-ST):   -1.824100
Local:          +16.627602
--------------------------
Free energy:   -534.442644
Extrapolated:  -533.530594

Fermi level: -5.36257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37991    0.12072
  0   343     -5.35083    0.10459
  0   344     -5.34814    0.10311
  0   345     -5.34759    0.10280

  1   342     -5.47961    0.33920
  1   343     -5.39245    0.25517
  1   344     -5.37024    0.23074
  1   345     -5.33800    0.19506



Forces in eV/Ang:
  0 O     0.00001   -0.01846    1.99373
  1 Ru    0.00002   -0.00538   -2.36532
  2 Ru   -0.00002   -0.00904    1.49530
  3 O    -1.15847    0.00079   -0.56877
  4 O     1.15847    0.00080   -0.56877
  5 O    -0.00004   -0.01796   -0.18057
  6 O     0.00000   -0.01564    0.37037
  7 Ru    0.00008    0.00098   -0.12673
  8 Ru    0.00012   -0.02317    0.17043
  9 O    -0.78780    0.00232    0.06650
 10 O     0.78779    0.00228    0.06651
 11 O    -0.00041   -0.01351   -0.08995
 12 O     0.00017    0.00035    0.01779
 13 Ru   -0.00031   -0.06368    0.01743
 14 Ru    0.00043    0.00261   -0.01561
 15 O    -0.00935    0.00291    0.00416
 16 O     0.00985    0.00297    0.00378
 17 O     0.00501   -0.00927    0.15108
 18 O    -0.00008    0.00558   -0.00158
 19 Ru    0.00112    0.01953    0.04436
 20 Ru   -0.01740    0.05639   -0.25654
 21 O    -0.08728    0.12029    0.10968
 22 O     0.08672    0.11811    0.10628
 23 O    -0.00231   -0.00767   -0.02311
 24 O    -0.00002   -0.00191    1.97164
 25 Ru    0.00002    0.01999   -2.39522
 26 Ru   -0.00002    0.00138    1.52013
 27 O    -1.21455   -0.00264   -0.59513
 28 O     1.21456   -0.00265   -0.59513
 29 O    -0.00004    0.00476   -0.25294
 30 O     0.00001    0.00176    0.36292
 31 Ru    0.00009    0.01458   -0.15663
 32 Ru    0.00010   -0.04899    0.19276
 33 O    -0.84867   -0.00182    0.01618
 34 O     0.84866   -0.00180    0.01618
 35 O    -0.00035   -0.01627   -0.13028
 36 O     0.00046   -0.01274    0.01764
 37 Ru   -0.00033    0.06702    0.00195
 38 Ru    0.00015   -0.00610   -0.01343
 39 O    -0.00173    0.00668   -0.00485
 40 O     0.00218    0.00659   -0.00518
 41 O    -0.00031   -0.00092    0.02266
 42 O    -0.00082    0.01281   -0.00666
 43 Ru   -0.00008   -0.02514   -0.02903
 44 Ru    0.00043    0.06460   -0.02436
 45 O    -0.06975   -0.09193    0.05482
 46 O     0.06799   -0.08691    0.04872
 47 O     0.00063   -0.00486    0.03720
 48 O    -0.00001    0.02131    1.98997
 49 Ru    0.00001   -0.01475   -2.38774
 50 Ru   -0.00003    0.00754    1.49583
 51 O    -1.21387    0.00189   -0.59420
 52 O     1.21388    0.00189   -0.59420
 53 O    -0.00004    0.01370   -0.21138
 54 O     0.00001    0.01325    0.37123
 55 Ru    0.00010   -0.01410   -0.17053
 56 Ru    0.00011    0.06675    0.17604
 57 O    -0.86576   -0.00379    0.04032
 58 O     0.86571   -0.00377    0.04035
 59 O    -0.00034    0.02391   -0.10922
 60 O     0.00047    0.01750   -0.02094
 61 Ru    0.00018   -0.00945   -0.00163
 62 Ru    0.00029   -0.00793   -0.00978
 63 O    -0.00440    0.00115   -0.00293
 64 O     0.00470    0.00121   -0.00290
 65 O     0.00030    0.00072    0.02852
 66 O     0.00015    0.00745    0.00257
 67 Ru   -0.00070    0.01793   -0.00453
 68 Ru   -0.00109   -0.00690    0.02143
 69 O     0.01338   -0.00797   -0.00281
 70 O    -0.01297   -0.00805   -0.00275
 71 O     0.00007   -0.00700    0.00267
 72 N     0.06862   -0.39030   -0.75043
 73 O     0.03686   -0.32092   -0.39541
 74 N    -0.01825    0.54538    0.84162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.196375    1.778804   23.306321    ( 0.0000,  0.0000,  0.0000)
  73 O      3.145403    2.978928   25.297426    ( 0.0000,  0.0000,  0.0000)
  74 N      3.171174    2.374483   24.285825    ( 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  09:56:56  -3.02   +inf  -533.595282    3      1      
iter:   2  10:00:49  -2.95  -2.67  -536.525364    3      1      
iter:   3  10:04:41  -3.24  -1.88  -533.549230    3      1      
iter:   4  10:08:32  -3.54  -3.05  -533.557303    3      1      
iter:   5  10:12:20  -3.72  -2.84  -533.539112    3      1      
iter:   6  10:16:11  -4.10  -3.16  -533.529464    3      1      
iter:   7  10:20:02  -4.71  -3.43  -533.531335    3      1      
iter:   8  10:23:53  -5.31  -3.65  -533.530008    2      1      
iter:   9  10:27:45  -4.85  -3.77  -533.528148    3      1      
iter:  10  10:31:36  -4.70  -3.24  -533.528387    3      1      
iter:  11  10:35:26  -4.79  -3.85  -533.528035    3      1      
iter:  12  10:39:15  -5.26  -4.01  -533.527257    2      1      
iter:  13  10:43:05  -5.65  -3.97  -533.527649    2      1      
iter:  14  10:46:53  -5.88  -4.17  -533.528228    2      1      
iter:  15  10:50:44  -6.48  -4.25  -533.527738    2      1      
iter:  16  10:54:33  -6.75  -4.44  -533.527918    2      1      
iter:  17  10:58:23  -6.97  -4.62  -533.528122    2      1      
iter:  18  11:02:13  -7.01  -4.44  -533.527794    2      1      
iter:  19  11:06:02  -6.90  -4.46  -533.527847    2      1      
iter:  20  11:09:43  -7.16  -4.64  -533.528082    2      1      
iter:  21  11:13:24  -7.72  -4.74  -533.527911    2      1      

Converged after 21 iterations.

Dipole moment: (-54.129044, -38.533794, 0.567369) |e|*Ang

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

Kinetic:       +332.503703
Potential:     -497.592002
External:        +0.000000
XC:            -384.161370
Entropy (-ST):   -1.824428
Local:          +16.633972
--------------------------
Free energy:   -534.440125
Extrapolated:  -533.527911

Fermi level: -5.33097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.34821    0.12066
  0   343     -5.31918    0.10457
  0   344     -5.31659    0.10314
  0   345     -5.31587    0.10274

  1   342     -5.44801    0.33921
  1   343     -5.36067    0.25498
  1   344     -5.33857    0.23067
  1   345     -5.30628    0.19493



Forces in eV/Ang:
  0 O     0.00001   -0.01846    1.99225
  1 Ru    0.00001   -0.00527   -2.36520
  2 Ru   -0.00002   -0.00905    1.49735
  3 O    -1.15829    0.00085   -0.56844
  4 O     1.15830    0.00086   -0.56844
  5 O    -0.00003   -0.01797   -0.18109
  6 O     0.00000   -0.01563    0.36966
  7 Ru    0.00008    0.00107   -0.12784
  8 Ru    0.00009   -0.02317    0.16941
  9 O    -0.78771    0.00232    0.06604
 10 O     0.78770    0.00228    0.06605
 11 O    -0.00040   -0.01351   -0.08994
 12 O     0.00018    0.00029    0.01763
 13 Ru   -0.00022   -0.06233    0.01703
 14 Ru    0.00041    0.00273   -0.01517
 15 O    -0.00948    0.00291    0.00470
 16 O     0.00995    0.00297    0.00432
 17 O     0.00390   -0.01264    0.15214
 18 O    -0.00022    0.00554   -0.00055
 19 Ru    0.00048    0.02268    0.03759
 20 Ru   -0.01306    0.07337   -0.24631
 21 O    -0.08803    0.12001    0.10285
 22 O     0.08786    0.11787    0.09990
 23 O    -0.00290   -0.00884   -0.03206
 24 O    -0.00002   -0.00201    1.97023
 25 Ru    0.00001    0.01986   -2.39512
 26 Ru   -0.00002    0.00122    1.52218
 27 O    -1.21438   -0.00269   -0.59481
 28 O     1.21440   -0.00270   -0.59481
 29 O    -0.00003    0.00462   -0.25331
 30 O     0.00001    0.00176    0.36224
 31 Ru    0.00009    0.01447   -0.15775
 32 Ru    0.00008   -0.04908    0.19160
 33 O    -0.84861   -0.00183    0.01572
 34 O     0.84860   -0.00182    0.01572
 35 O    -0.00036   -0.01628   -0.13044
 36 O     0.00045   -0.01292    0.01796
 37 Ru   -0.00030    0.06656    0.00227
 38 Ru    0.00017   -0.00649   -0.01312
 39 O    -0.00189    0.00673   -0.00421
 40 O     0.00232    0.00663   -0.00454
 41 O    -0.00038   -0.00048    0.02325
 42 O    -0.00077    0.01224   -0.00596
 43 Ru   -0.00084   -0.03003   -0.03965
 44 Ru    0.00067    0.05778   -0.03236
 45 O    -0.06700   -0.08910    0.04006
 46 O     0.06614   -0.08474    0.03546
 47 O     0.00052   -0.00335    0.04071
 48 O    -0.00001    0.02141    1.98858
 49 Ru    0.00002   -0.01474   -2.38741
 50 Ru   -0.00002    0.00770    1.49788
 51 O    -1.21371    0.00188   -0.59391
 52 O     1.21372    0.00188   -0.59391
 53 O    -0.00003    0.01383   -0.21177
 54 O     0.00001    0.01324    0.37053
 55 Ru    0.00008   -0.01408   -0.17166
 56 Ru    0.00009    0.06685    0.17500
 57 O    -0.86570   -0.00379    0.03986
 58 O     0.86567   -0.00377    0.03989
 59 O    -0.00035    0.02395   -0.10935
 60 O     0.00046    0.01717   -0.02084
 61 Ru    0.00013   -0.00934   -0.00149
 62 Ru    0.00032   -0.00769   -0.00971
 63 O    -0.00438    0.00112   -0.00237
 64 O     0.00469    0.00119   -0.00232
 65 O     0.00025    0.00027    0.02883
 66 O     0.00020    0.00801    0.00350
 67 Ru   -0.00075    0.01937   -0.01864
 68 Ru   -0.00097   -0.00243    0.01523
 69 O     0.01427   -0.00792   -0.00652
 70 O    -0.01389   -0.00797   -0.00650
 71 O    -0.00012   -0.00781    0.00154
 72 N     0.04484    0.33077    0.44874
 73 O    -0.02136    0.28402    0.59743
 74 N     0.08411   -0.76805   -1.35610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.196631    1.779714   23.306456    ( 0.0000,  0.0000,  0.0000)
  73 O      3.144864    2.981761   25.301200    ( 0.0000,  0.0000,  0.0000)
  74 N      3.172174    2.372123   24.282140    ( 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  11:28:57  -3.60   +inf  -533.561035    3      1      
iter:   2  11:32:47  -3.69  -3.00  -534.005430    3      1      
iter:   3  11:36:37  -3.94  -2.22  -533.555877    3      1      
iter:   4  11:40:29  -4.12  -3.03  -533.544473    3      1      
iter:   5  11:44:19  -4.20  -3.07  -533.538276    3      1      
iter:   6  11:48:10  -4.99  -3.44  -533.534821    2      1      
iter:   7  11:52:02  -5.40  -3.95  -533.535710    2      1      
iter:   8  11:55:53  -5.23  -3.75  -533.532657    3      1      
iter:   9  11:59:39  -5.49  -3.57  -533.534808    2      1      
iter:  10  12:03:30  -5.26  -3.94  -533.533225    3      1      
iter:  11  12:07:22  -5.89  -4.05  -533.533614    3      1      
iter:  12  12:11:13  -5.66  -3.94  -533.533187    2      1      
iter:  13  12:15:05  -6.20  -4.09  -533.533825    2      1      
iter:  14  12:18:55  -6.61  -4.52  -533.533535    2      1      
iter:  15  12:22:45  -6.87  -4.45  -533.533858    2      1      
iter:  16  12:26:36  -7.32  -4.75  -533.533741    2      1      
iter:  17  12:30:26  -7.21  -4.93  -533.533838    2      1      
iter:  18  12:34:17  -7.43  -4.88  -533.533704    2      1      

Converged after 18 iterations.

Dipole moment: (-54.128657, -38.534815, 0.547578) |e|*Ang

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

Kinetic:       +332.241299
Potential:     -497.400190
External:        +0.000000
XC:            -384.085161
Entropy (-ST):   -1.824372
Local:          +16.622533
--------------------------
Free energy:   -534.445890
Extrapolated:  -533.533704

Fermi level: -5.34827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36572    0.12078
  0   343     -5.33620    0.10441
  0   344     -5.33400    0.10319
  0   345     -5.33291    0.10259

  1   342     -5.46518    0.33910
  1   343     -5.37812    0.25514
  1   344     -5.35590    0.23069
  1   345     -5.32338    0.19471



Forces in eV/Ang:
  0 O     0.00001   -0.01856    1.99418
  1 Ru    0.00001   -0.00533   -2.36258
  2 Ru   -0.00002   -0.00918    1.49857
  3 O    -1.15849    0.00081   -0.56774
  4 O     1.15850    0.00081   -0.56775
  5 O    -0.00003   -0.01806   -0.18049
  6 O     0.00000   -0.01566    0.37064
  7 Ru    0.00008    0.00101   -0.12672
  8 Ru    0.00009   -0.02322    0.17061
  9 O    -0.78794    0.00230    0.06645
 10 O     0.78793    0.00227    0.06645
 11 O    -0.00040   -0.01352   -0.08990
 12 O     0.00019    0.00034    0.01722
 13 Ru   -0.00021   -0.06249    0.01631
 14 Ru    0.00044    0.00269   -0.01607
 15 O    -0.00960    0.00292    0.00410
 16 O     0.01006    0.00297    0.00371
 17 O     0.00364   -0.01125    0.15042
 18 O    -0.00003    0.00553   -0.00114
 19 Ru    0.00088    0.02106    0.03428
 20 Ru   -0.01253    0.06687   -0.24910
 21 O    -0.08680    0.11959    0.10197
 22 O     0.08631    0.11812    0.09965
 23 O    -0.00188   -0.00870   -0.03081
 24 O    -0.00002   -0.00196    1.97220
 25 Ru    0.00000    0.01980   -2.39230
 26 Ru   -0.00002    0.00129    1.52343
 27 O    -1.21460   -0.00272   -0.59414
 28 O     1.21462   -0.00273   -0.59414
 29 O    -0.00003    0.00470   -0.25278
 30 O     0.00001    0.00177    0.36328
 31 Ru    0.00009    0.01447   -0.15657
 32 Ru    0.00008   -0.04899    0.19304
 33 O    -0.84883   -0.00183    0.01615
 34 O     0.84882   -0.00181    0.01614
 35 O    -0.00036   -0.01625   -0.13022
 36 O     0.00046   -0.01272    0.01738
 37 Ru   -0.00027    0.06613    0.00139
 38 Ru    0.00018   -0.00643   -0.01414
 39 O    -0.00199    0.00671   -0.00485
 40 O     0.00241    0.00663   -0.00520
 41 O    -0.00035   -0.00084    0.02264
 42 O    -0.00077    0.01220   -0.00622
 43 Ru   -0.00038   -0.02776   -0.04111
 44 Ru    0.00062    0.06036   -0.03050
 45 O    -0.06722   -0.08957    0.04135
 46 O     0.06610   -0.08606    0.03746
 47 O     0.00064   -0.00388    0.03468
 48 O    -0.00001    0.02146    1.99051
 49 Ru    0.00002   -0.01462   -2.38461
 50 Ru   -0.00002    0.00776    1.49913
 51 O    -1.21392    0.00196   -0.59322
 52 O     1.21392    0.00196   -0.59322
 53 O    -0.00003    0.01385   -0.21124
 54 O     0.00001    0.01326    0.37149
 55 Ru    0.00008   -0.01402   -0.17051
 56 Ru    0.00009    0.06682    0.17632
 57 O    -0.86592   -0.00377    0.04027
 58 O     0.86589   -0.00375    0.04031
 59 O    -0.00035    0.02393   -0.10917
 60 O     0.00047    0.01712   -0.02138
 61 Ru    0.00013   -0.00933   -0.00265
 62 Ru    0.00032   -0.00771   -0.01059
 63 O    -0.00448    0.00114   -0.00303
 64 O     0.00479    0.00120   -0.00299
 65 O     0.00026    0.00068    0.02823
 66 O     0.00020    0.00809    0.00310
 67 Ru   -0.00065    0.01883   -0.01921
 68 Ru   -0.00097   -0.00444    0.01507
 69 O     0.01406   -0.00776   -0.00847
 70 O    -0.01375   -0.00782   -0.00839
 71 O     0.00007   -0.00722   -0.00146
 72 N     0.06045    0.04894   -0.02022
 73 O     0.00639   -0.09785   -0.02636
 74 N     0.05070   -0.15043   -0.30977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.200125    1.782598   23.306491    ( 0.0000,  0.0000,  0.0000)
  73 O      3.144585    2.983808   25.302330    ( 0.0000,  0.0000,  0.0000)
  74 N      3.172906    2.372531   24.280191    ( 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  -3.94   +inf  -533.591916    3      1      
iter:   2  12:47:55  -3.21  -2.76  -535.146650    3      1      
iter:   3  12:51:47  -3.37  -1.98  -533.624827    3      1      
iter:   4  12:55:39  -3.80  -2.66  -533.535253    3      1      
iter:   5  12:59:31  -4.31  -3.74  -533.533977    3      1      
iter:   6  13:03:23  -4.80  -3.74  -533.535330    2      1      
iter:   7  13:07:15  -5.27  -3.79  -533.533731    2      1      
iter:   8  13:11:06  -5.84  -4.20  -533.533944    2      1      
iter:   9  13:14:58  -6.06  -4.41  -533.534240    2      1      
iter:  10  13:18:50  -5.90  -4.11  -533.533415    2      1      
iter:  11  13:22:37  -5.95  -4.31  -533.533326    2      1      
iter:  12  13:26:29  -6.64  -4.44  -533.533690    2      1      
iter:  13  13:30:20  -7.00  -4.68  -533.533619    2      1      
iter:  14  13:34:11  -7.21  -4.98  -533.533510    2      1      
iter:  15  13:38:01  -7.40  -4.79  -533.533623    2      1      

Converged after 15 iterations.

Dipole moment: (-54.128206, -38.534961, 0.538932) |e|*Ang

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

Kinetic:       +332.283402
Potential:     -497.440808
External:        +0.000000
XC:            -384.088387
Entropy (-ST):   -1.824222
Local:          +16.624281
--------------------------
Free energy:   -534.445735
Extrapolated:  -533.533623

Fermi level: -5.35623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37363    0.12076
  0   343     -5.34451    0.10461
  0   344     -5.34177    0.10310
  0   345     -5.34124    0.10280

  1   342     -5.47332    0.33925
  1   343     -5.38600    0.25506
  1   344     -5.36391    0.23076
  1   345     -5.33165    0.19505



Forces in eV/Ang:
  0 O     0.00001   -0.01845    1.99361
  1 Ru    0.00000   -0.00528   -2.36602
  2 Ru   -0.00001   -0.00902    1.49669
  3 O    -1.15892    0.00084   -0.56814
  4 O     1.15894    0.00085   -0.56815
  5 O    -0.00002   -0.01793   -0.18145
  6 O    -0.00000   -0.01561    0.36956
  7 Ru    0.00009    0.00101   -0.12785
  8 Ru    0.00006   -0.02315    0.16945
  9 O    -0.78787    0.00230    0.06603
 10 O     0.78787    0.00227    0.06603
 11 O    -0.00040   -0.01350   -0.09033
 12 O     0.00021    0.00037    0.01809
 13 Ru   -0.00013   -0.06287    0.01848
 14 Ru    0.00046    0.00268   -0.01454
 15 O    -0.00945    0.00297    0.00477
 16 O     0.00987    0.00301    0.00438
 17 O     0.00261   -0.01198    0.15137
 18 O    -0.00004    0.00559   -0.00085
 19 Ru    0.00136    0.02027    0.04231
 20 Ru   -0.01035    0.06566   -0.25068
 21 O    -0.08725    0.11905    0.10449
 22 O     0.08671    0.11866    0.10397
 23 O    -0.00001   -0.00879   -0.02891
 24 O    -0.00002   -0.00200    1.97160
 25 Ru   -0.00001    0.01989   -2.39597
 26 Ru   -0.00002    0.00123    1.52153
 27 O    -1.21501   -0.00268   -0.59451
 28 O     1.21503   -0.00269   -0.59451
 29 O    -0.00003    0.00465   -0.25377
 30 O     0.00001    0.00174    0.36223
 31 Ru    0.00009    0.01454   -0.15777
 32 Ru    0.00005   -0.04900    0.19177
 33 O    -0.84877   -0.00182    0.01571
 34 O     0.84876   -0.00181    0.01570
 35 O    -0.00037   -0.01624   -0.13060
 36 O     0.00047   -0.01278    0.01799
 37 Ru   -0.00019    0.06686    0.00351
 38 Ru    0.00022   -0.00622   -0.01254
 39 O    -0.00186    0.00666   -0.00425
 40 O     0.00224    0.00658   -0.00460
 41 O    -0.00036   -0.00078    0.02428
 42 O    -0.00077    0.01254   -0.00576
 43 Ru    0.00021   -0.02612   -0.03314
 44 Ru    0.00056    0.06246   -0.02995
 45 O    -0.06622   -0.08798    0.04146
 46 O     0.06550   -0.08626    0.04049
 47 O     0.00074   -0.00370    0.03578
 48 O    -0.00001    0.02140    1.98995
 49 Ru    0.00002   -0.01476   -2.38823
 50 Ru   -0.00002    0.00765    1.49723
 51 O    -1.21435    0.00188   -0.59358
 52 O     1.21436    0.00188   -0.59358
 53 O    -0.00003    0.01377   -0.21222
 54 O     0.00001    0.01323    0.37051
 55 Ru    0.00006   -0.01410   -0.17165
 56 Ru    0.00007    0.06675    0.17511
 57 O    -0.86583   -0.00379    0.03987
 58 O     0.86583   -0.00376    0.03992
 59 O    -0.00036    0.02389   -0.10958
 60 O     0.00049    0.01704   -0.02075
 61 Ru    0.00007   -0.00938   -0.00025
 62 Ru    0.00037   -0.00792   -0.00897
 63 O    -0.00435    0.00113   -0.00241
 64 O     0.00466    0.00120   -0.00237
 65 O     0.00025    0.00059    0.02974
 66 O     0.00019    0.00771    0.00342
 67 Ru   -0.00047    0.01820   -0.00847
 68 Ru   -0.00096   -0.00524    0.01775
 69 O     0.01385   -0.00783   -0.00687
 70 O    -0.01360   -0.00789   -0.00675
 71 O     0.00015   -0.00739    0.00019
 72 N     0.03029   -0.13836   -0.26784
 73 O     0.00790   -0.22606   -0.23193
 74 N     0.03596    0.12526    0.17301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.206854    1.788320   23.306537    ( 0.0000,  0.0000,  0.0000)
  73 O      3.143487    2.986747   25.302253    ( 0.0000,  0.0000,  0.0000)
  74 N      3.175315    2.374504   24.278687    ( 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  13:48:44  -3.67   +inf  -533.544200    3      1      
iter:   2  13:52:34  -3.88  -3.18  -533.852300    3      1      
iter:   3  13:56:24  -4.09  -2.30  -533.533506    3      1      
iter:   4  14:00:14  -4.57  -3.83  -533.533004    3      1      
iter:   5  14:04:04  -4.75  -3.69  -533.532192    3      1      
iter:   6  14:07:51  -5.10  -3.63  -533.531403    3      1      
iter:   7  14:11:51  -5.87  -3.96  -533.531430    2      1      
iter:   8  14:15:42  -5.70  -4.02  -533.534705    2      1      
iter:   9  14:19:32  -5.91  -3.60  -533.531111    2      1      
iter:  10  14:23:22  -6.01  -3.91  -533.531884    2      1      
iter:  11  14:27:12  -6.42  -4.47  -533.531826    2      1      
iter:  12  14:31:02  -6.35  -4.47  -533.531768    2      1      
iter:  13  14:34:52  -6.67  -4.48  -533.531866    2      1      
iter:  14  14:38:43  -6.95  -4.58  -533.531977    2      1      
iter:  15  14:42:34  -7.05  -4.49  -533.531165    2      1      
iter:  16  14:46:20  -6.97  -4.09  -533.531812    2      1      
iter:  17  14:50:11  -7.16  -4.80  -533.531767    2      1      
iter:  18  14:54:02  -7.42  -4.95  -533.531773    2      1      

Converged after 18 iterations.

Dipole moment: (-54.127237, -38.535291, 0.533664) |e|*Ang

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

Kinetic:       +332.531369
Potential:     -497.637116
External:        +0.000000
XC:            -384.140914
Entropy (-ST):   -1.824173
Local:          +16.626974
--------------------------
Free energy:   -534.443860
Extrapolated:  -533.531773

Fermi level: -5.36091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37836    0.12078
  0   343     -5.34922    0.10463
  0   344     -5.34640    0.10307
  0   345     -5.34599    0.10284

  1   342     -5.47802    0.33926
  1   343     -5.39065    0.25503
  1   344     -5.36860    0.23076
  1   345     -5.33637    0.19509



Forces in eV/Ang:
  0 O     0.00001   -0.01848    1.99355
  1 Ru   -0.00002   -0.00559   -2.36635
  2 Ru   -0.00001   -0.00910    1.49600
  3 O    -1.15859    0.00076   -0.56865
  4 O     1.15860    0.00077   -0.56866
  5 O    -0.00000   -0.01798   -0.18117
  6 O    -0.00001   -0.01562    0.36975
  7 Ru    0.00009    0.00082   -0.12757
  8 Ru   -0.00000   -0.02316    0.16951
  9 O    -0.78770    0.00227    0.06591
 10 O     0.78769    0.00225    0.06590
 11 O    -0.00039   -0.01351   -0.09014
 12 O     0.00023    0.00030    0.01815
 13 Ru    0.00006   -0.06277    0.01821
 14 Ru    0.00044    0.00259   -0.01453
 15 O    -0.00938    0.00296    0.00472
 16 O     0.00970    0.00298    0.00434
 17 O     0.00046   -0.01422    0.15254
 18 O    -0.00018    0.00545   -0.00117
 19 Ru    0.00109    0.01959    0.04246
 20 Ru   -0.00296    0.06919   -0.25478
 21 O    -0.08739    0.11883    0.10581
 22 O     0.08702    0.11925    0.10715
 23 O     0.00096   -0.00865   -0.02754
 24 O    -0.00001   -0.00177    1.97143
 25 Ru   -0.00003    0.02010   -2.39618
 26 Ru   -0.00002    0.00154    1.52090
 27 O    -1.21468   -0.00262   -0.59502
 28 O     1.21470   -0.00263   -0.59503
 29 O    -0.00001    0.00481   -0.25353
 30 O     0.00001    0.00179    0.36225
 31 Ru    0.00009    0.01468   -0.15747
 32 Ru    0.00000   -0.04887    0.19167
 33 O    -0.84860   -0.00180    0.01559
 34 O     0.84860   -0.00179    0.01558
 35 O    -0.00039   -0.01622   -0.13046
 36 O     0.00049   -0.01295    0.01818
 37 Ru    0.00001    0.06762    0.00305
 38 Ru    0.00029   -0.00607   -0.01246
 39 O    -0.00183    0.00667   -0.00433
 40 O     0.00212    0.00662   -0.00467
 41 O    -0.00040   -0.00082    0.02370
 42 O    -0.00074    0.01276   -0.00618
 43 Ru   -0.00004   -0.02534   -0.03334
 44 Ru    0.00073    0.06375   -0.03029
 45 O    -0.06515   -0.08609    0.04082
 46 O     0.06543   -0.08648    0.04343
 47 O     0.00044   -0.00384    0.03526
 48 O     0.00000    0.02119    1.98974
 49 Ru    0.00003   -0.01467   -2.38888
 50 Ru   -0.00002    0.00743    1.49662
 51 O    -1.21401    0.00190   -0.59407
 52 O     1.21401    0.00190   -0.59407
 53 O    -0.00001    0.01367   -0.21196
 54 O     0.00001    0.01321    0.37052
 55 Ru    0.00002   -0.01405   -0.17141
 56 Ru    0.00003    0.06662    0.17507
 57 O    -0.86565   -0.00378    0.03970
 58 O     0.86570   -0.00376    0.03976
 59 O    -0.00037    0.02391   -0.10943
 60 O     0.00051    0.01699   -0.02059
 61 Ru   -0.00001   -0.00945   -0.00070
 62 Ru    0.00043   -0.00799   -0.00888
 63 O    -0.00431    0.00113   -0.00247
 64 O     0.00461    0.00120   -0.00241
 65 O     0.00021    0.00071    0.02924
 66 O     0.00021    0.00765    0.00306
 67 Ru   -0.00040    0.01818   -0.00706
 68 Ru   -0.00078   -0.00615    0.01829
 69 O     0.01344   -0.00786   -0.00514
 70 O    -0.01328   -0.00790   -0.00502
 71 O     0.00000   -0.00747    0.00027
 72 N    -0.02267   -0.36299   -0.53304
 73 O     0.00689   -0.29144   -0.33183
 74 N     0.00136    0.36252    0.59100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.212899    1.792112   23.305139    ( 0.0000,  0.0000,  0.0000)
  73 O      3.142138    2.989668   25.302028    ( 0.0000,  0.0000,  0.0000)
  74 N      3.177323    2.378098   24.279811    ( 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  15:06:09  -3.75   +inf  -533.538665    3      1      
iter:   2  15:09:57  -3.72  -3.03  -534.093844    3      1      
iter:   3  15:13:46  -3.87  -2.24  -533.544871    3      1      
iter:   4  15:17:34  -4.40  -2.92  -533.532405    3      1      
iter:   5  15:21:24  -5.20  -3.95  -533.532803    3      1      
iter:   6  15:25:10  -5.55  -4.11  -533.532314    2      1      
iter:   7  15:28:59  -5.69  -4.27  -533.532301    2      1      
iter:   8  15:32:48  -5.89  -4.32  -533.532377    2      1      
iter:   9  15:36:37  -6.26  -4.26  -533.531670    2      1      
iter:  10  15:40:26  -6.33  -4.18  -533.531905    2      1      
iter:  11  15:44:16  -6.83  -4.44  -533.532421    2      1      
iter:  12  15:48:04  -6.67  -4.28  -533.531928    2      1      
iter:  13  15:51:54  -6.94  -4.66  -533.531958    2      1      
iter:  14  15:55:45  -7.08  -4.71  -533.532006    2      1      
iter:  15  15:59:34  -7.23  -4.86  -533.531811    2      1      
iter:  16  16:03:24  -7.57  -4.48  -533.531991    2      1      

Converged after 16 iterations.

Dipole moment: (-54.126660, -38.533096, 0.536053) |e|*Ang

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

Kinetic:       +332.373533
Potential:     -497.512936
External:        +0.000000
XC:            -384.109302
Entropy (-ST):   -1.824341
Local:          +16.628885
--------------------------
Free energy:   -534.444161
Extrapolated:  -533.531991

Fermi level: -5.35884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37635    0.12082
  0   343     -5.34695    0.10451
  0   344     -5.34447    0.10314
  0   345     -5.34368    0.10271

  1   342     -5.47589    0.33922
  1   343     -5.38855    0.25499
  1   344     -5.36653    0.23076
  1   345     -5.33407    0.19484



Forces in eV/Ang:
  0 O     0.00001   -0.01845    1.99330
  1 Ru   -0.00004   -0.00537   -2.36529
  2 Ru   -0.00001   -0.00905    1.49719
  3 O    -1.15872    0.00083   -0.56808
  4 O     1.15874    0.00083   -0.56808
  5 O     0.00001   -0.01795   -0.18062
  6 O    -0.00001   -0.01562    0.37020
  7 Ru    0.00009    0.00099   -0.12689
  8 Ru   -0.00006   -0.02311    0.17025
  9 O    -0.78787    0.00228    0.06642
 10 O     0.78786    0.00227    0.06641
 11 O    -0.00037   -0.01351   -0.08984
 12 O     0.00026    0.00027    0.01762
 13 Ru    0.00020   -0.06224    0.01612
 14 Ru    0.00046    0.00268   -0.01587
 15 O    -0.00946    0.00299    0.00458
 16 O     0.00970    0.00299    0.00419
 17 O    -0.00156   -0.01658    0.15156
 18 O    -0.00016    0.00552   -0.00125
 19 Ru    0.00113    0.02018    0.03973
 20 Ru    0.00351    0.07889   -0.25023
 21 O    -0.08749    0.11848    0.10278
 22 O     0.08701    0.11988    0.10607
 23 O     0.00248   -0.00882   -0.02833
 24 O    -0.00000   -0.00196    1.97128
 25 Ru   -0.00005    0.01992   -2.39517
 26 Ru   -0.00002    0.00130    1.52204
 27 O    -1.21481   -0.00267   -0.59445
 28 O     1.21484   -0.00268   -0.59446
 29 O     0.00001    0.00465   -0.25293
 30 O     0.00001    0.00176    0.36279
 31 Ru    0.00010    0.01455   -0.15679
 32 Ru   -0.00004   -0.04902    0.19246
 33 O    -0.84879   -0.00181    0.01611
 34 O     0.84877   -0.00180    0.01609
 35 O    -0.00040   -0.01624   -0.13017
 36 O     0.00050   -0.01325    0.01794
 37 Ru    0.00017    0.06761    0.00138
 38 Ru    0.00039   -0.00632   -0.01382
 39 O    -0.00196    0.00670   -0.00443
 40 O     0.00216    0.00667   -0.00477
 41 O    -0.00044   -0.00076    0.02318
 42 O    -0.00069    0.01244   -0.00638
 43 Ru    0.00002   -0.02647   -0.03586
 44 Ru    0.00081    0.06127   -0.02885
 45 O    -0.06375   -0.08399    0.03434
 46 O     0.06467   -0.08659    0.04073
 47 O     0.00043   -0.00383    0.03442
 48 O     0.00001    0.02136    1.98962
 49 Ru    0.00004   -0.01470   -2.38758
 50 Ru   -0.00002    0.00763    1.49774
 51 O    -1.21415    0.00189   -0.59353
 52 O     1.21415    0.00189   -0.59353
 53 O     0.00000    0.01378   -0.21138
 54 O     0.00001    0.01323    0.37110
 55 Ru   -0.00001   -0.01407   -0.17072
 56 Ru   -0.00001    0.06673    0.17593
 57 O    -0.86580   -0.00379    0.04022
 58 O     0.86588   -0.00377    0.04029
 59 O    -0.00039    0.02394   -0.10912
 60 O     0.00052    0.01687   -0.02103
 61 Ru   -0.00011   -0.00949   -0.00245
 62 Ru    0.00052   -0.00785   -0.01029
 63 O    -0.00435    0.00111   -0.00256
 64 O     0.00465    0.00118   -0.00252
 65 O     0.00018    0.00079    0.02844
 66 O     0.00026    0.00788    0.00291
 67 Ru   -0.00023    0.01856   -0.01309
 68 Ru   -0.00068   -0.00531    0.01837
 69 O     0.01359   -0.00780   -0.00744
 70 O    -0.01356   -0.00786   -0.00721
 71 O     0.00002   -0.00738   -0.00104
 72 N    -0.04105   -0.23022   -0.27430
 73 O     0.00191   -0.22565   -0.21836
 74 N     0.00566    0.15436    0.26459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.227021    1.801161   23.302275    ( 0.0000,  0.0000,  0.0000)
  73 O      3.138953    2.996620   25.301673    ( 0.0000,  0.0000,  0.0000)
  74 N      3.182003    2.386245   24.282036    ( 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  16:25:38  -3.05   +inf  -533.536225    3      1      
iter:   2  16:29:29  -3.77  -3.34  -533.644040    2      1      
iter:   3  16:33:19  -4.13  -2.50  -533.530829    3      1      
iter:   4  16:37:08  -4.57  -3.84  -533.531669    2      1      
iter:   5  16:40:57  -4.64  -3.80  -533.531742    3      1      
iter:   6  16:44:46  -4.99  -3.71  -533.530910    2      1      
iter:   7  16:48:33  -5.28  -3.95  -533.532011    3      1      
iter:   8  16:52:21  -5.34  -3.72  -533.529703    2      1      
iter:   9  16:56:11  -5.68  -4.08  -533.530512    3      1      
iter:  10  17:00:00  -5.96  -4.29  -533.530283    2      1      
iter:  11  17:03:50  -6.30  -4.34  -533.529365    2      1      
iter:  12  17:07:39  -6.24  -3.82  -533.529958    2      1      
iter:  13  17:11:30  -6.59  -4.38  -533.530741    2      1      
iter:  14  17:15:18  -6.45  -4.13  -533.529997    2      1      
iter:  15  17:19:07  -6.81  -4.53  -533.530078    2      1      
iter:  16  17:22:58  -7.00  -4.74  -533.530123    2      1      
iter:  17  17:26:48  -7.28  -4.73  -533.529707    2      1      
iter:  18  17:30:37  -7.23  -4.20  -533.530072    2      1      
iter:  19  17:34:26  -7.16  -4.88  -533.530477    2      1      
iter:  20  17:38:09  -7.36  -4.37  -533.530075    2      1      
iter:  21  17:41:54  -7.95  -4.99  -533.530131    2      1      

Converged after 21 iterations.

Dipole moment: (-54.125517, -38.529098, 0.542183) |e|*Ang

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

Kinetic:       +332.091562
Potential:     -497.287959
External:        +0.000000
XC:            -384.050886
Entropy (-ST):   -1.824226
Local:          +16.629266
--------------------------
Free energy:   -534.442244
Extrapolated:  -533.530131

Fermi level: -5.35313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37064    0.12082
  0   343     -5.34137    0.10459
  0   344     -5.33858    0.10304
  0   345     -5.33808    0.10277

  1   342     -5.47016    0.33920
  1   343     -5.38294    0.25510
  1   344     -5.36080    0.23075
  1   345     -5.32851    0.19501



Forces in eV/Ang:
  0 O     0.00002   -0.01860    1.99389
  1 Ru   -0.00008   -0.00546   -2.36479
  2 Ru   -0.00001   -0.00924    1.49726
  3 O    -1.15858    0.00077   -0.56806
  4 O     1.15860    0.00077   -0.56807
  5 O     0.00005   -0.01809   -0.18093
  6 O    -0.00002   -0.01568    0.37007
  7 Ru    0.00008    0.00098   -0.12733
  8 Ru   -0.00017   -0.02321    0.16992
  9 O    -0.78776    0.00227    0.06606
 10 O     0.78774    0.00227    0.06602
 11 O    -0.00035   -0.01356   -0.09018
 12 O     0.00032    0.00016    0.01776
 13 Ru    0.00062   -0.06118    0.01746
 14 Ru    0.00036    0.00254   -0.01473
 15 O    -0.00953    0.00310    0.00470
 16 O     0.00954    0.00305    0.00428
 17 O    -0.00630   -0.02134    0.15331
 18 O    -0.00049    0.00519   -0.00120
 19 Ru   -0.00093    0.02133    0.03957
 20 Ru    0.02275    0.09379   -0.24907
 21 O    -0.08715    0.11835    0.10087
 22 O     0.08713    0.11969    0.10584
 23 O     0.00104   -0.00867   -0.03374
 24 O     0.00001   -0.00186    1.97188
 25 Ru   -0.00009    0.01981   -2.39442
 26 Ru   -0.00001    0.00138    1.52208
 27 O    -1.21469   -0.00271   -0.59447
 28 O     1.21473   -0.00271   -0.59447
 29 O     0.00004    0.00471   -0.25323
 30 O     0.00001    0.00179    0.36267
 31 Ru    0.00009    0.01439   -0.15721
 32 Ru   -0.00014   -0.04902    0.19200
 33 O    -0.84870   -0.00186    0.01577
 34 O     0.84869   -0.00186    0.01572
 35 O    -0.00044   -0.01627   -0.13058
 36 O     0.00050   -0.01352    0.01816
 37 Ru    0.00059    0.06796    0.00264
 38 Ru    0.00050   -0.00650   -0.01298
 39 O    -0.00214    0.00652   -0.00443
 40 O     0.00213    0.00655   -0.00481
 41 O    -0.00060   -0.00055    0.02365
 42 O    -0.00051    0.01223   -0.00645
 43 Ru   -0.00237   -0.02826   -0.03549
 44 Ru    0.00149    0.05852   -0.03135
 45 O    -0.06069   -0.07999    0.02655
 46 O     0.06380   -0.08514    0.03783
 47 O    -0.00050   -0.00389    0.03498
 48 O     0.00002    0.02143    1.99018
 49 Ru    0.00005   -0.01451   -2.38698
 50 Ru   -0.00002    0.00773    1.49784
 51 O    -1.21402    0.00199   -0.59354
 52 O     1.21402    0.00199   -0.59355
 53 O     0.00004    0.01386   -0.21168
 54 O     0.00001    0.01325    0.37089
 55 Ru   -0.00009   -0.01392   -0.17119
 56 Ru   -0.00009    0.06684    0.17560
 57 O    -0.86567   -0.00373    0.03981
 58 O     0.86584   -0.00372    0.03989
 59 O    -0.00043    0.02402   -0.10952
 60 O     0.00052    0.01658   -0.02102
 61 Ru   -0.00024   -0.00934   -0.00140
 62 Ru    0.00062   -0.00756   -0.00936
 63 O    -0.00427    0.00119   -0.00263
 64 O     0.00454    0.00125   -0.00257
 65 O     0.00006    0.00098    0.02911
 66 O     0.00042    0.00843    0.00300
 67 Ru   -0.00041    0.01907   -0.01330
 68 Ru   -0.00017   -0.00489    0.01409
 69 O     0.01356   -0.00790   -0.00739
 70 O    -0.01367   -0.00794   -0.00727
 71 O    -0.00051   -0.00780   -0.00249
 72 N    -0.06033    0.00082    0.14186
 73 O     0.00252   -0.12461   -0.06519
 74 N     0.03052   -0.14822   -0.32390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.239076    1.809464   23.300523    ( 0.0000,  0.0000,  0.0000)
  73 O      3.135594    3.002822   25.300259    ( 0.0000,  0.0000,  0.0000)
  74 N      3.187018    2.394262   24.284104    ( 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  17:52:00  -3.13   +inf  -533.526177    3      1      
iter:   2  17:55:44  -3.79  -3.32  -533.706593    3      1      
iter:   3  17:59:30  -4.14  -2.49  -533.526497    2      1      
iter:   4  18:03:13  -4.62  -3.43  -533.527227    3      1      
iter:   5  18:06:58  -4.87  -3.73  -533.527261    3      1      
iter:   6  18:10:42  -5.04  -3.89  -533.526694    2      1      
iter:   7  18:14:26  -5.41  -4.11  -533.526604    2      1      
iter:   8  18:18:10  -5.76  -4.22  -533.528255    2      1      
iter:   9  18:21:54  -5.89  -3.70  -533.525337    2      1      
iter:  10  18:25:37  -5.67  -3.67  -533.526209    3      1      
iter:  11  18:29:21  -5.66  -3.87  -533.526196    3      1      
iter:  12  18:33:07  -6.03  -4.45  -533.526210    2      1      
iter:  13  18:36:51  -6.43  -4.65  -533.526143    2      1      
iter:  14  18:40:35  -6.70  -4.56  -533.526799    2      1      
iter:  15  18:44:32  -6.94  -4.19  -533.526054    2      1      
iter:  16  18:48:15  -6.99  -4.44  -533.526281    2      1      
iter:  17  18:51:59  -7.16  -4.50  -533.526259    2      1      
iter:  18  18:55:44  -7.53  -4.74  -533.526290    2      1      

Converged after 18 iterations.

Dipole moment: (-54.123598, -38.525766, 0.548902) |e|*Ang

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

Kinetic:       +331.954102
Potential:     -497.165255
External:        +0.000000
XC:            -384.033886
Entropy (-ST):   -1.824201
Local:          +16.630850
--------------------------
Free energy:   -534.438390
Extrapolated:  -533.526290

Fermi level: -5.34732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36483    0.12081
  0   343     -5.33564    0.10463
  0   344     -5.33270    0.10300
  0   345     -5.33229    0.10278

  1   342     -5.46431    0.33917
  1   343     -5.37718    0.25515
  1   344     -5.35497    0.23071
  1   345     -5.32277    0.19508



Forces in eV/Ang:
  0 O     0.00002   -0.01905    1.99311
  1 Ru   -0.00011   -0.00533   -2.36551
  2 Ru   -0.00000   -0.00985    1.49659
  3 O    -1.15843    0.00084   -0.56816
  4 O     1.15846    0.00084   -0.56816
  5 O     0.00008   -0.01845   -0.18128
  6 O    -0.00003   -0.01582    0.36974
  7 Ru    0.00009    0.00104   -0.12754
  8 Ru   -0.00028   -0.02339    0.16987
  9 O    -0.78774    0.00227    0.06609
 10 O     0.78772    0.00228    0.06604
 11 O    -0.00032   -0.01351   -0.09016
 12 O     0.00038    0.00012    0.01767
 13 Ru    0.00095   -0.06064    0.01686
 14 Ru    0.00040    0.00250   -0.01478
 15 O    -0.00959    0.00307    0.00492
 16 O     0.00943    0.00300    0.00454
 17 O    -0.01013   -0.02606    0.15323
 18 O    -0.00057    0.00503   -0.00131
 19 Ru    0.00038    0.02223    0.04461
 20 Ru    0.03234    0.10634   -0.24779
 21 O    -0.08839    0.11725    0.10129
 22 O     0.08810    0.12189    0.11181
 23 O     0.00732   -0.00894   -0.03126
 24 O     0.00002   -0.00202    1.97131
 25 Ru   -0.00013    0.01905   -2.39441
 26 Ru   -0.00001    0.00124    1.52123
 27 O    -1.21461   -0.00304   -0.59457
 28 O     1.21465   -0.00304   -0.59457
 29 O     0.00007    0.00460   -0.25340
 30 O     0.00001    0.00175    0.36280
 31 Ru    0.00010    0.01399   -0.15718
 32 Ru   -0.00023   -0.04910    0.19219
 33 O    -0.84871   -0.00194    0.01595
 34 O     0.84869   -0.00196    0.01588
 35 O    -0.00047   -0.01624   -0.13049
 36 O     0.00057   -0.01389    0.01831
 37 Ru    0.00093    0.06866    0.00257
 38 Ru    0.00066   -0.00651   -0.01296
 39 O    -0.00226    0.00662   -0.00425
 40 O     0.00207    0.00669   -0.00458
 41 O    -0.00060   -0.00035    0.02350
 42 O    -0.00054    0.01244   -0.00658
 43 Ru   -0.00075   -0.02961   -0.03298
 44 Ru    0.00150    0.05701   -0.03097
 45 O    -0.05797   -0.07442    0.01754
 46 O     0.06257   -0.08579    0.03933
 47 O    -0.00025   -0.00406    0.03854
 48 O     0.00003    0.02204    1.98942
 49 Ru    0.00007   -0.01388   -2.38676
 50 Ru   -0.00001    0.00847    1.49714
 51 O    -1.21396    0.00224   -0.59365
 52 O     1.21395    0.00224   -0.59366
 53 O     0.00007    0.01431   -0.21199
 54 O     0.00001    0.01342    0.37062
 55 Ru   -0.00016   -0.01358   -0.17109
 56 Ru   -0.00018    0.06710    0.17571
 57 O    -0.86559   -0.00366    0.04000
 58 O     0.86586   -0.00365    0.04011
 59 O    -0.00045    0.02397   -0.10949
 60 O     0.00059    0.01618   -0.02112
 61 Ru   -0.00044   -0.00931   -0.00152
 62 Ru    0.00078   -0.00756   -0.00938
 63 O    -0.00425    0.00116   -0.00233
 64 O     0.00451    0.00123   -0.00228
 65 O     0.00004    0.00098    0.02894
 66 O     0.00038    0.00842    0.00296
 67 Ru    0.00010    0.01953   -0.01236
 68 Ru   -0.00001   -0.00384    0.01785
 69 O     0.01340   -0.00792   -0.00622
 70 O    -0.01381   -0.00794   -0.00586
 71 O    -0.00030   -0.00772    0.00034
 72 N    -0.13855    0.15201    0.45728
 73 O    -0.00272    0.00235    0.18155
 74 N    -0.01381   -0.49351   -0.84994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.241069    1.811802   23.301031    ( 0.0000,  0.0000,  0.0000)
  73 O      3.133382    3.005355   25.299146    ( 0.0000,  0.0000,  0.0000)
  74 N      3.188864    2.397511   24.285806    ( 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  19:36:01  -3.97   +inf  -533.523061    2      1      
iter:   2  19:39:45  -4.19  -3.35  -533.704882    2      1      
iter:   3  19:43:30  -4.36  -2.49  -533.523448    2      1      
iter:   4  19:47:13  -5.05  -3.91  -533.523748    3      1      
iter:   5  19:50:58  -5.26  -4.10  -533.523504    2      1      
iter:   6  19:54:43  -5.61  -3.83  -533.523301    3      1      
iter:   7  19:58:24  -6.20  -4.43  -533.523316    2      1      
iter:   8  20:02:08  -6.16  -4.43  -533.525722    2      1      
iter:   9  20:05:51  -6.26  -3.67  -533.523038    2      1      
iter:  10  20:09:35  -6.26  -4.22  -533.523401    2      1      
iter:  11  20:13:19  -6.23  -4.55  -533.523428    2      1      
iter:  12  20:17:02  -6.83  -4.82  -533.523550    2      1      
iter:  13  20:20:46  -7.13  -4.60  -533.523450    2      1      
iter:  14  20:24:30  -7.58  -4.94  -533.523362    2      1      

Converged after 14 iterations.

Dipole moment: (-54.123341, -38.525407, 0.555231) |e|*Ang

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

Kinetic:       +332.008415
Potential:     -497.200771
External:        +0.000000
XC:            -384.051998
Entropy (-ST):   -1.824312
Local:          +16.633147
--------------------------
Free energy:   -534.435518
Extrapolated:  -533.523362

Fermi level: -5.34162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.35918    0.12084
  0   343     -5.32976    0.10453
  0   344     -5.32715    0.10308
  0   345     -5.32645    0.10270

  1   342     -5.45862    0.33917
  1   343     -5.37140    0.25507
  1   344     -5.34926    0.23070
  1   345     -5.31691    0.19490



Forces in eV/Ang:
  0 O     0.00002   -0.01854    1.99288
  1 Ru   -0.00013   -0.00534   -2.36487
  2 Ru   -0.00000   -0.00927    1.49701
  3 O    -1.15839    0.00084   -0.56831
  4 O     1.15842    0.00084   -0.56831
  5 O     0.00009   -0.01809   -0.18107
  6 O    -0.00004   -0.01568    0.37013
  7 Ru    0.00008    0.00102   -0.12766
  8 Ru   -0.00030   -0.02312    0.16965
  9 O    -0.78782    0.00226    0.06607
 10 O     0.78781    0.00228    0.06601
 11 O    -0.00034   -0.01350   -0.09031
 12 O     0.00043    0.00017    0.01725
 13 Ru    0.00109   -0.06057    0.01593
 14 Ru    0.00041    0.00264   -0.01554
 15 O    -0.00960    0.00306    0.00451
 16 O     0.00939    0.00297    0.00404
 17 O    -0.01168   -0.02736    0.15357
 18 O    -0.00013    0.00513   -0.00130
 19 Ru    0.00006    0.02266    0.04226
 20 Ru    0.03901    0.11121   -0.24689
 21 O    -0.08895    0.11756    0.10218
 22 O     0.08799    0.12251    0.11294
 23 O     0.00753   -0.00941   -0.03191
 24 O     0.00002   -0.00200    1.97091
 25 Ru   -0.00014    0.01966   -2.39446
 26 Ru   -0.00001    0.00124    1.52189
 27 O    -1.21450   -0.00279   -0.59474
 28 O     1.21455   -0.00279   -0.59474
 29 O     0.00008    0.00461   -0.25331
 30 O     0.00001    0.00176    0.36281
 31 Ru    0.00009    0.01436   -0.15756
 32 Ru   -0.00025   -0.04908    0.19173
 33 O    -0.84881   -0.00183    0.01576
 34 O     0.84879   -0.00185    0.01568
 35 O    -0.00049   -0.01622   -0.13078
 36 O     0.00050   -0.01402    0.01783
 37 Ru    0.00110    0.06911    0.00163
 38 Ru    0.00068   -0.00652   -0.01365
 39 O    -0.00233    0.00669   -0.00466
 40 O     0.00208    0.00678   -0.00508
 41 O    -0.00065   -0.00018    0.02249
 42 O    -0.00040    0.01248   -0.00654
 43 Ru   -0.00120   -0.03053   -0.03662
 44 Ru    0.00163    0.05647   -0.03117
 45 O    -0.05790   -0.07447    0.01589
 46 O     0.06180   -0.08647    0.03884
 47 O     0.00016   -0.00395    0.03933
 48 O     0.00003    0.02152    1.98922
 49 Ru    0.00007   -0.01450   -2.38681
 50 Ru   -0.00001    0.00789    1.49757
 51 O    -1.21386    0.00199   -0.59382
 52 O     1.21385    0.00198   -0.59383
 53 O     0.00007    0.01394   -0.21177
 54 O     0.00002    0.01327    0.37101
 55 Ru   -0.00017   -0.01393   -0.17147
 56 Ru   -0.00019    0.06682    0.17553
 57 O    -0.86570   -0.00377    0.03982
 58 O     0.86597   -0.00375    0.03993
 59 O    -0.00047    0.02394   -0.10969
 60 O     0.00053    0.01607   -0.02162
 61 Ru   -0.00043   -0.00942   -0.00261
 62 Ru    0.00080   -0.00769   -0.01010
 63 O    -0.00427    0.00111   -0.00276
 64 O     0.00453    0.00118   -0.00270
 65 O     0.00001    0.00086    0.02766
 66 O     0.00048    0.00827    0.00309
 67 Ru    0.00013    0.01991   -0.01587
 68 Ru    0.00009   -0.00385    0.01788
 69 O     0.01376   -0.00773   -0.00587
 70 O    -0.01428   -0.00785   -0.00541
 71 O    -0.00002   -0.00738    0.00088
 72 N    -0.09162    0.23173    0.54829
 73 O     0.00657    0.09635    0.31422
 74 N     0.00366   -0.59955   -1.13368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.244427    1.816911   23.303582    ( 0.0000,  0.0000,  0.0000)
  73 O      3.128055    3.012417   25.297596    ( 0.0000,  0.0000,  0.0000)
  74 N      3.193122    2.404906   24.287569    ( 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  20:49:35  -3.29   +inf  -533.550098    3      1      
iter:   2  20:53:15  -3.36  -2.92  -534.716675    3      1      
iter:   3  20:56:55  -3.61  -2.03  -533.530614    3      1      
iter:   4  21:00:36  -4.18  -3.07  -533.519611    3      1      
iter:   5  21:04:15  -4.73  -3.93  -533.519225    2      1      
iter:   6  21:07:55  -5.09  -4.11  -533.519176    2      1      
iter:   7  21:11:35  -5.22  -4.28  -533.518277    3      1      
iter:   8  21:15:15  -5.47  -3.94  -533.519526    2      1      
iter:   9  21:18:57  -5.98  -4.03  -533.518308    2      1      
iter:  10  21:22:37  -6.08  -3.95  -533.518977    2      1      
iter:  11  21:26:14  -6.34  -4.31  -533.518759    2      1      
iter:  12  21:29:54  -6.46  -4.40  -533.519238    2      1      
iter:  13  21:33:35  -6.94  -4.36  -533.518870    2      1      
iter:  14  21:37:15  -6.94  -4.68  -533.519274    2      1      
iter:  15  21:40:55  -7.07  -4.34  -533.518883    2      1      
iter:  16  21:44:36  -7.03  -4.56  -533.519327    2      1      
iter:  17  21:48:16  -7.31  -4.28  -533.518999    2      1      
iter:  18  21:51:55  -7.68  -4.77  -533.519025    2      1      

Converged after 18 iterations.

Dipole moment: (-54.122071, -38.523693, 0.559831) |e|*Ang

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

Kinetic:       +332.186643
Potential:     -497.329552
External:        +0.000000
XC:            -384.095401
Entropy (-ST):   -1.824029
Local:          +16.631299
--------------------------
Free energy:   -534.431040
Extrapolated:  -533.519025

Fermi level: -5.33730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.35470    0.12075
  0   343     -5.32573    0.10469
  0   344     -5.32259    0.10295
  0   345     -5.32243    0.10286

  1   342     -5.45422    0.33911
  1   343     -5.36738    0.25539
  1   344     -5.34489    0.23065
  1   345     -5.31297    0.19532



Forces in eV/Ang:
  0 O     0.00002   -0.01867    1.99357
  1 Ru   -0.00014   -0.00538   -2.36360
  2 Ru   -0.00000   -0.00940    1.49619
  3 O    -1.15830    0.00082   -0.56836
  4 O     1.15834    0.00081   -0.56836
  5 O     0.00011   -0.01813   -0.18142
  6 O    -0.00004   -0.01566    0.37021
  7 Ru    0.00008    0.00097   -0.12701
  8 Ru   -0.00034   -0.02318    0.17024
  9 O    -0.78769    0.00225    0.06624
 10 O     0.78768    0.00227    0.06617
 11 O    -0.00033   -0.01353   -0.09010
 12 O     0.00044    0.00011    0.01800
 13 Ru    0.00123   -0.06054    0.01849
 14 Ru    0.00040    0.00258   -0.01397
 15 O    -0.00972    0.00306    0.00473
 16 O     0.00941    0.00295    0.00425
 17 O    -0.01331   -0.02995    0.15596
 18 O    -0.00022    0.00504   -0.00142
 19 Ru   -0.00029    0.02292    0.04762
 20 Ru    0.04581    0.11702   -0.25368
 21 O    -0.09075    0.11891    0.10484
 22 O     0.08962    0.12382    0.11641
 23 O     0.00787   -0.00886   -0.03154
 24 O     0.00003   -0.00196    1.97164
 25 Ru   -0.00015    0.01953   -2.39300
 26 Ru   -0.00001    0.00130    1.52102
 27 O    -1.21443   -0.00283   -0.59474
 28 O     1.21448   -0.00282   -0.59474
 29 O     0.00010    0.00468   -0.25367
 30 O     0.00001    0.00179    0.36291
 31 Ru    0.00008    0.01429   -0.15680
 32 Ru   -0.00028   -0.04909    0.19236
 33 O    -0.84869   -0.00187    0.01599
 34 O     0.84867   -0.00189    0.01590
 35 O    -0.00051   -0.01621   -0.13058
 36 O     0.00052   -0.01415    0.01838
 37 Ru    0.00130    0.07004    0.00410
 38 Ru    0.00075   -0.00647   -0.01213
 39 O    -0.00248    0.00669   -0.00452
 40 O     0.00214    0.00683   -0.00494
 41 O    -0.00069   -0.00012    0.02370
 42 O    -0.00036    0.01266   -0.00658
 43 Ru   -0.00164   -0.03092   -0.03122
 44 Ru    0.00180    0.05681   -0.03267
 45 O    -0.05889   -0.07424    0.01648
 46 O     0.06313   -0.08715    0.04147
 47 O    -0.00023   -0.00404    0.04289
 48 O     0.00004    0.02162    1.98989
 49 Ru    0.00008   -0.01432   -2.38541
 50 Ru   -0.00001    0.00797    1.49677
 51 O    -1.21378    0.00205   -0.59382
 52 O     1.21378    0.00205   -0.59383
 53 O     0.00009    0.01391   -0.21215
 54 O     0.00001    0.01323    0.37104
 55 Ru   -0.00021   -0.01383   -0.17068
 56 Ru   -0.00023    0.06689    0.17614
 57 O    -0.86553   -0.00372    0.04005
 58 O     0.86584   -0.00370    0.04016
 59 O    -0.00048    0.02397   -0.10951
 60 O     0.00055    0.01591   -0.02119
 61 Ru   -0.00049   -0.00945   -0.00014
 62 Ru    0.00086   -0.00771   -0.00851
 63 O    -0.00439    0.00112   -0.00260
 64 O     0.00462    0.00119   -0.00256
 65 O    -0.00001    0.00091    0.02916
 66 O     0.00051    0.00822    0.00310
 67 Ru    0.00011    0.01998   -0.00964
 68 Ru    0.00020   -0.00432    0.01765
 69 O     0.01332   -0.00796   -0.00389
 70 O    -0.01393   -0.00808   -0.00343
 71 O    -0.00016   -0.00802    0.00257
 72 N    -0.11486    0.20169    0.58409
 73 O     0.02841    0.18281    0.51691
 74 N    -0.03092   -0.76613   -1.33432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.246427    1.820764   23.306804    ( 0.0000,  0.0000,  0.0000)
  73 O      3.123075    3.020095   25.297974    ( 0.0000,  0.0000,  0.0000)
  74 N      3.196276    2.410821   24.288803    ( 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  22:29:07  -3.37   +inf  -533.604848    3      1      
iter:   2  22:32:46  -2.71  -2.55  -539.905051    3      1      
iter:   3  22:36:27  -2.99  -1.71  -533.536035    3      1      
iter:   4  22:40:08  -3.76  -3.04  -533.525348    3      1      
iter:   5  22:43:48  -4.32  -3.29  -533.523280    3      1      
iter:   6  22:47:27  -4.62  -3.41  -533.517878    3      1      
iter:   7  22:51:07  -5.06  -3.99  -533.518410    2      1      
iter:   8  22:54:57  -5.23  -3.96  -533.517416    3      1      
iter:   9  22:58:40  -5.70  -4.27  -533.516890    2      1      
iter:  10  23:01:52  -6.17  -4.27  -533.517425    2      1      
iter:  11  23:04:45  -6.27  -4.22  -533.517373    2      1      
iter:  12  23:07:38  -6.08  -4.14  -533.516308    3      1      
iter:  13  23:10:32  -6.10  -4.03  -533.517119    2      1      
iter:  14  23:13:26  -6.64  -4.44  -533.516861    2      1      
iter:  15  23:16:19  -7.10  -4.92  -533.516824    2      1      
iter:  16  23:19:12  -7.12  -4.97  -533.516848    2      1      
iter:  17  23:22:05  -7.31  -4.89  -533.516763    2      1      
iter:  18  23:24:57  -7.62  -4.73  -533.516779    2      1      

Converged after 18 iterations.

Dipole moment: (-54.121127, -38.522318, 0.558335) |e|*Ang

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

Kinetic:       +332.209872
Potential:     -497.349172
External:        +0.000000
XC:            -384.095266
Entropy (-ST):   -1.824492
Local:          +16.630033
--------------------------
Free energy:   -534.429024
Extrapolated:  -533.516779

Fermi level: -5.33926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.35671    0.12078
  0   343     -5.32744    0.10455
  0   344     -5.32504    0.10323
  0   345     -5.32414    0.10273

  1   342     -5.45643    0.33931
  1   343     -5.36883    0.25485
  1   344     -5.34691    0.23072
  1   345     -5.31451    0.19486



Forces in eV/Ang:
  0 O     0.00002   -0.01811    1.99123
  1 Ru   -0.00015   -0.00507   -2.36691
  2 Ru   -0.00000   -0.00869    1.49727
  3 O    -1.15907    0.00097   -0.56853
  4 O     1.15911    0.00096   -0.56853
  5 O     0.00012   -0.01769   -0.18151
  6 O    -0.00004   -0.01556    0.36972
  7 Ru    0.00007    0.00118   -0.12777
  8 Ru   -0.00036   -0.02284    0.16905
  9 O    -0.78792    0.00231    0.06608
 10 O     0.78790    0.00233    0.06599
 11 O    -0.00032   -0.01344   -0.09024
 12 O     0.00047    0.00018    0.01785
 13 Ru    0.00133   -0.06115    0.01667
 14 Ru    0.00039    0.00279   -0.01542
 15 O    -0.00968    0.00310    0.00507
 16 O     0.00930    0.00298    0.00456
 17 O    -0.01470   -0.03137    0.15623
 18 O    -0.00023    0.00517   -0.00066
 19 Ru   -0.00053    0.02299    0.04208
 20 Ru    0.05127    0.12121   -0.25563
 21 O    -0.09153    0.12094    0.10448
 22 O     0.09019    0.12580    0.11659
 23 O     0.00841   -0.00905   -0.03443
 24 O     0.00003   -0.00227    1.96923
 25 Ru   -0.00016    0.01990   -2.39714
 26 Ru   -0.00001    0.00096    1.52217
 27 O    -1.21515   -0.00266   -0.59487
 28 O     1.21520   -0.00266   -0.59487
 29 O     0.00011    0.00445   -0.25382
 30 O     0.00001    0.00167    0.36227
 31 Ru    0.00008    0.01453   -0.15781
 32 Ru   -0.00031   -0.04929    0.19108
 33 O    -0.84892   -0.00181    0.01572
 34 O     0.84891   -0.00184    0.01564
 35 O    -0.00052   -0.01626   -0.13071
 36 O     0.00051   -0.01453    0.01781
 37 Ru    0.00145    0.07123    0.00230
 38 Ru    0.00080   -0.00658   -0.01347
 39 O    -0.00248    0.00672   -0.00418
 40 O     0.00207    0.00688   -0.00463
 41 O    -0.00071   -0.00010    0.02304
 42 O    -0.00031    0.01224   -0.00568
 43 Ru   -0.00192   -0.03100   -0.03658
 44 Ru    0.00183    0.05704   -0.03038
 45 O    -0.05943   -0.07582    0.01449
 46 O     0.06369   -0.08924    0.04104
 47 O    -0.00029   -0.00429    0.03974
 48 O     0.00004    0.02135    1.98763
 49 Ru    0.00008   -0.01501   -2.38909
 50 Ru   -0.00001    0.00760    1.49776
 51 O    -1.21454    0.00174   -0.59398
 52 O     1.21453    0.00174   -0.59400
 53 O     0.00010    0.01367   -0.21222
 54 O     0.00002    0.01323    0.37075
 55 Ru   -0.00023   -0.01426   -0.17161
 56 Ru   -0.00026    0.06675    0.17507
 57 O    -0.86576   -0.00383    0.03986
 58 O     0.86610   -0.00382    0.03998
 59 O    -0.00050    0.02394   -0.10961
 60 O     0.00054    0.01596   -0.02186
 61 Ru   -0.00052   -0.00969   -0.00187
 62 Ru    0.00091   -0.00783   -0.00994
 63 O    -0.00428    0.00105   -0.00231
 64 O     0.00450    0.00112   -0.00228
 65 O    -0.00002    0.00089    0.02828
 66 O     0.00054    0.00848    0.00396
 67 Ru    0.00014    0.01997   -0.01629
 68 Ru    0.00027   -0.00490    0.01907
 69 O     0.01378   -0.00794   -0.00633
 70 O    -0.01444   -0.00810   -0.00580
 71 O    -0.00018   -0.00769   -0.00072
 72 N    -0.08364    0.16254    0.49336
 73 O     0.04304    0.18767    0.44506
 74 N    -0.04912   -0.67628   -1.25417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.248995    1.824689   23.310218    ( 0.0000,  0.0000,  0.0000)
  73 O      3.118626    3.028218   25.298325    ( 0.0000,  0.0000,  0.0000)
  74 N      3.198565    2.416745   24.289187    ( 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  23:55:50  -3.39   +inf  -533.605731    3      1      
iter:   2  23:58:43  -2.90  -2.65  -537.940205    3      1      
iter:   3  00:01:36  -3.16  -1.76  -533.522447    3      1      
iter:   4  00:04:28  -3.92  -3.27  -533.520222    3      1      
iter:   5  00:07:21  -4.52  -3.42  -533.516444    3      1      
iter:   6  00:10:14  -4.81  -3.79  -533.517276    3      1      
iter:   7  00:13:07  -4.99  -4.01  -533.516715    3      1      
iter:   8  00:15:59  -5.54  -4.19  -533.516319    2      1      
iter:   9  00:18:52  -5.83  -4.40  -533.517186    2      1      
iter:  10  00:21:45  -5.96  -3.94  -533.515594    2      1      
iter:  11  00:24:38  -5.97  -4.01  -533.515736    2      1      
iter:  12  00:27:31  -6.39  -4.23  -533.516073    2      1      
iter:  13  00:30:24  -6.59  -4.28  -533.515825    2      1      
iter:  14  00:33:17  -6.87  -4.41  -533.515930    2      1      
iter:  15  00:36:10  -6.89  -4.71  -533.516340    2      1      
iter:  16  00:39:03  -7.36  -4.40  -533.515890    2      1      
iter:  17  00:41:57  -7.56  -4.66  -533.516122    2      1      

Converged after 17 iterations.

Dipole moment: (-54.120187, -38.521168, 0.553438) |e|*Ang

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

Kinetic:       +332.283444
Potential:     -497.417570
External:        +0.000000
XC:            -384.099792
Entropy (-ST):   -1.824053
Local:          +16.629822
--------------------------
Free energy:   -534.428148
Extrapolated:  -533.516122

Fermi level: -5.34289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36025    0.12073
  0   343     -5.33119    0.10462
  0   344     -5.32849    0.10312
  0   345     -5.32791    0.10280

  1   342     -5.45986    0.33915
  1   343     -5.37296    0.25538
  1   344     -5.35051    0.23068
  1   345     -5.31843    0.19518



Forces in eV/Ang:
  0 O     0.00003   -0.01779    1.99457
  1 Ru   -0.00016   -0.00487   -2.36221
  2 Ru   -0.00000   -0.00844    1.49718
  3 O    -1.15881    0.00103   -0.56789
  4 O     1.15885    0.00102   -0.56789
  5 O     0.00013   -0.01752   -0.18116
  6 O    -0.00005   -0.01540    0.37083
  7 Ru    0.00007    0.00125   -0.12556
  8 Ru   -0.00039   -0.02268    0.17099
  9 O    -0.78775    0.00236    0.06655
 10 O     0.78774    0.00238    0.06646
 11 O    -0.00032   -0.01347   -0.09002
 12 O     0.00049    0.00023    0.01813
 13 Ru    0.00143   -0.06128    0.01810
 14 Ru    0.00039    0.00284   -0.01488
 15 O    -0.01000    0.00313    0.00485
 16 O     0.00956    0.00299    0.00433
 17 O    -0.01584   -0.03253    0.15787
 18 O    -0.00024    0.00528   -0.00144
 19 Ru   -0.00044    0.02277    0.04654
 20 Ru    0.05519    0.12269   -0.26379
 21 O    -0.09308    0.12204    0.10644
 22 O     0.09153    0.12724    0.11955
 23 O     0.00953   -0.00908   -0.03312
 24 O     0.00004   -0.00247    1.97257
 25 Ru   -0.00017    0.01995   -2.39278
 26 Ru   -0.00001    0.00081    1.52210
 27 O    -1.21485   -0.00264   -0.59419
 28 O     1.21490   -0.00263   -0.59419
 29 O     0.00012    0.00436   -0.25345
 30 O     0.00001    0.00164    0.36326
 31 Ru    0.00008    0.01460   -0.15561
 32 Ru   -0.00033   -0.04938    0.19304
 33 O    -0.84877   -0.00178    0.01607
 34 O     0.84876   -0.00181    0.01597
 35 O    -0.00053   -0.01624   -0.13052
 36 O     0.00052   -0.01469    0.01787
 37 Ru    0.00158    0.07188    0.00377
 38 Ru    0.00085   -0.00659   -0.01295
 39 O    -0.00284    0.00676   -0.00448
 40 O     0.00235    0.00694   -0.00494
 41 O    -0.00072   -0.00013    0.02399
 42 O    -0.00029    0.01232   -0.00640
 43 Ru   -0.00182   -0.03067   -0.03245
 44 Ru    0.00185    0.05858   -0.03273
 45 O    -0.06033   -0.07628    0.01454
 46 O     0.06475   -0.09074    0.04318
 47 O    -0.00033   -0.00409    0.04108
 48 O     0.00005    0.02125    1.99103
 49 Ru    0.00009   -0.01527   -2.38453
 50 Ru   -0.00001    0.00749    1.49763
 51 O    -1.21426    0.00164   -0.59332
 52 O     1.21426    0.00164   -0.59333
 53 O     0.00011    0.01358   -0.21180
 54 O     0.00002    0.01310    0.37201
 55 Ru   -0.00025   -0.01442   -0.16928
 56 Ru   -0.00028    0.06669    0.17716
 57 O    -0.86556   -0.00392    0.04027
 58 O     0.86592   -0.00391    0.04040
 59 O    -0.00051    0.02395   -0.10934
 60 O     0.00055    0.01591   -0.02179
 61 Ru   -0.00057   -0.00983   -0.00037
 62 Ru    0.00095   -0.00788   -0.00935
 63 O    -0.00467    0.00101   -0.00260
 64 O     0.00487    0.00108   -0.00258
 65 O    -0.00003    0.00091    0.02912
 66 O     0.00055    0.00830    0.00312
 67 Ru    0.00022    0.01990   -0.01091
 68 Ru    0.00031   -0.00582    0.01809
 69 O     0.01355   -0.00798   -0.00616
 70 O    -0.01427   -0.00815   -0.00560
 71 O    -0.00016   -0.00793    0.00068
 72 N    -0.06400    0.09286    0.35822
 73 O     0.07273    0.12831    0.31641
 74 N    -0.09718   -0.55451   -0.99124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.251743    1.828561   23.313827    ( 0.0000,  0.0000,  0.0000)
  73 O      3.114768    3.036389   25.298537    ( 0.0000,  0.0000,  0.0000)
  74 N      3.199807    2.422201   24.289732    ( 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  01:17:04  -3.43   +inf  -533.555865    3      1      
iter:   2  01:19:57  -2.99  -2.69  -536.850325    3      1      
iter:   3  01:22:50  -3.23  -1.86  -533.531361    3      1      
iter:   4  01:25:42  -3.85  -3.02  -533.519272    3      1      
iter:   5  01:28:34  -4.52  -3.56  -533.517499    3      1      
iter:   6  01:31:27  -4.64  -3.69  -533.514167    3      1      
iter:   7  01:34:19  -5.08  -3.62  -533.515993    2      1      
iter:   8  01:37:11  -5.38  -3.91  -533.515258    3      1      
iter:   9  01:40:04  -5.96  -4.27  -533.514744    2      1      
iter:  10  01:42:56  -6.27  -4.30  -533.514714    2      1      
iter:  11  01:45:48  -6.16  -4.28  -533.516338    2      1      
iter:  12  01:48:41  -5.95  -3.80  -533.515079    2      1      
iter:  13  01:51:33  -6.23  -4.30  -533.514764    2      1      
iter:  14  01:54:25  -6.81  -4.64  -533.514777    2      1      
iter:  15  01:57:18  -7.27  -4.92  -533.514846    2      1      
iter:  16  02:00:10  -7.07  -4.70  -533.514542    2      1      
iter:  17  02:03:02  -7.38  -4.60  -533.514718    2      1      
iter:  18  02:05:55  -7.41  -5.12  -533.514741    2      1      

Converged after 18 iterations.

Dipole moment: (-54.119521, -38.520552, 0.550033) |e|*Ang

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

Kinetic:       +332.348580
Potential:     -497.471604
External:        +0.000000
XC:            -384.110202
Entropy (-ST):   -1.824201
Local:          +16.630586
--------------------------
Free energy:   -534.426842
Extrapolated:  -533.514741

Fermi level: -5.34623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36357    0.12072
  0   343     -5.33447    0.10459
  0   344     -5.33207    0.10326
  0   345     -5.33121    0.10278

  1   342     -5.46331    0.33924
  1   343     -5.37607    0.25514
  1   344     -5.35384    0.23068
  1   345     -5.32164    0.19504



Forces in eV/Ang:
  0 O     0.00003   -0.01827    1.99295
  1 Ru   -0.00017   -0.00527   -2.36466
  2 Ru   -0.00000   -0.00894    1.49702
  3 O    -1.15875    0.00088   -0.56807
  4 O     1.15879    0.00088   -0.56807
  5 O     0.00013   -0.01785   -0.18114
  6 O    -0.00005   -0.01560    0.37023
  7 Ru    0.00007    0.00104   -0.12700
  8 Ru   -0.00042   -0.02294    0.16995
  9 O    -0.78781    0.00230    0.06662
 10 O     0.78779    0.00231    0.06653
 11 O    -0.00031   -0.01348   -0.09004
 12 O     0.00050    0.00008    0.01822
 13 Ru    0.00151   -0.06201    0.01756
 14 Ru    0.00039    0.00269   -0.01515
 15 O    -0.00988    0.00310    0.00515
 16 O     0.00938    0.00296    0.00463
 17 O    -0.01694   -0.03358    0.15934
 18 O    -0.00027    0.00511   -0.00151
 19 Ru   -0.00064    0.02241    0.04395
 20 Ru    0.05915    0.12463   -0.27172
 21 O    -0.09368    0.12336    0.10727
 22 O     0.09206    0.12869    0.12100
 23 O     0.01003   -0.00906   -0.03433
 24 O     0.00004   -0.00208    1.97099
 25 Ru   -0.00018    0.01986   -2.39462
 26 Ru   -0.00000    0.00118    1.52189
 27 O    -1.21482   -0.00268   -0.59443
 28 O     1.21487   -0.00267   -0.59442
 29 O     0.00012    0.00467   -0.25347
 30 O     0.00001    0.00172    0.36277
 31 Ru    0.00008    0.01451   -0.15700
 32 Ru   -0.00035   -0.04927    0.19198
 33 O    -0.84883   -0.00182    0.01628
 34 O     0.84881   -0.00186    0.01618
 35 O    -0.00054   -0.01622   -0.13050
 36 O     0.00052   -0.01491    0.01759
 37 Ru    0.00166    0.07285    0.00313
 38 Ru    0.00089   -0.00656   -0.01326
 39 O    -0.00271    0.00673   -0.00411
 40 O     0.00217    0.00693   -0.00457
 41 O    -0.00074   -0.00016    0.02348
 42 O    -0.00025    0.01216   -0.00641
 43 Ru   -0.00208   -0.03049   -0.03494
 44 Ru    0.00193    0.05950   -0.03124
 45 O    -0.06090   -0.07722    0.01509
 46 O     0.06557   -0.09242    0.04537
 47 O    -0.00039   -0.00431    0.03929
 48 O     0.00005    0.02135    1.98934
 49 Ru    0.00009   -0.01478   -2.38680
 50 Ru   -0.00001    0.00761    1.49759
 51 O    -1.21422    0.00183   -0.59351
 52 O     1.21422    0.00182   -0.59353
 53 O     0.00012    0.01364   -0.21188
 54 O     0.00002    0.01323    0.37115
 55 Ru   -0.00027   -0.01411   -0.17080
 56 Ru   -0.00030    0.06683    0.17598
 57 O    -0.86562   -0.00381    0.04036
 58 O     0.86601   -0.00380    0.04050
 59 O    -0.00051    0.02395   -0.10942
 60 O     0.00055    0.01615   -0.02214
 61 Ru   -0.00060   -0.00968   -0.00113
 62 Ru    0.00099   -0.00778   -0.00966
 63 O    -0.00450    0.00106   -0.00229
 64 O     0.00470    0.00113   -0.00227
 65 O    -0.00005    0.00103    0.02875
 66 O     0.00058    0.00864    0.00317
 67 Ru    0.00027    0.02012   -0.01340
 68 Ru    0.00038   -0.00661    0.01871
 69 O     0.01374   -0.00796   -0.00612
 70 O    -0.01451   -0.00816   -0.00553
 71 O    -0.00019   -0.00775   -0.00111
 72 N    -0.04458    0.03524    0.21341
 73 O     0.10946    0.05183    0.20000
 74 N    -0.13765   -0.40474   -0.72589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.254198    1.832265   23.317807    ( 0.0000,  0.0000,  0.0000)
  73 O      3.111819    3.044368   25.298745    ( 0.0000,  0.0000,  0.0000)
  74 N      3.199621    2.427456   24.290396    ( 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  02:44:33  -3.50   +inf  -533.515955    3      1      
iter:   2  02:47:26  -4.31  -3.54  -533.515581    3      1      
iter:   3  02:50:18  -4.68  -3.32  -533.519269    3      1      
iter:   4  02:53:10  -4.67  -3.37  -533.520737    2      1      
iter:   5  02:56:02  -4.65  -2.97  -533.512679    2      1      
iter:   6  02:58:54  -5.22  -3.80  -533.513335    2      1      
iter:   7  03:01:46  -5.84  -4.41  -533.513046    2      1      
iter:   8  03:04:38  -5.77  -4.30  -533.513180    2      1      
iter:   9  03:07:30  -5.91  -4.51  -533.513092    2      1      
iter:  10  03:10:22  -6.28  -4.56  -533.512998    2      1      
iter:  11  03:13:14  -6.52  -4.44  -533.513083    2      1      
iter:  12  03:16:06  -6.70  -4.73  -533.513558    2      1      
iter:  13  03:18:58  -7.07  -4.29  -533.513047    2      1      
iter:  14  03:21:50  -7.55  -4.75  -533.513112    2      1      

Converged after 14 iterations.

Dipole moment: (-54.119115, -38.519954, 0.546970) |e|*Ang

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

Kinetic:       +332.514388
Potential:     -497.611962
External:        +0.000000
XC:            -384.134086
Entropy (-ST):   -1.824236
Local:          +16.630667
--------------------------
Free energy:   -534.425230
Extrapolated:  -533.513112

Fermi level: -5.34918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36653    0.12073
  0   343     -5.33732    0.10453
  0   344     -5.33528    0.10340
  0   345     -5.33409    0.10274

  1   342     -5.46641    0.33937
  1   343     -5.37889    0.25499
  1   344     -5.35681    0.23069
  1   345     -5.32446    0.19489



Forces in eV/Ang:
  0 O     0.00003   -0.01807    1.99298
  1 Ru   -0.00018   -0.00539   -2.36504
  2 Ru   -0.00000   -0.00870    1.49707
  3 O    -1.15867    0.00084   -0.56817
  4 O     1.15872    0.00083   -0.56817
  5 O     0.00014   -0.01766   -0.18042
  6 O    -0.00005   -0.01551    0.37036
  7 Ru    0.00007    0.00101   -0.12724
  8 Ru   -0.00043   -0.02275    0.16951
  9 O    -0.78781    0.00230    0.06623
 10 O     0.78779    0.00232    0.06614
 11 O    -0.00031   -0.01344   -0.09011
 12 O     0.00052    0.00014    0.01812
 13 Ru    0.00157   -0.06283    0.01782
 14 Ru    0.00039    0.00286   -0.01543
 15 O    -0.00980    0.00315    0.00493
 16 O     0.00928    0.00300    0.00439
 17 O    -0.01773   -0.03436    0.16162
 18 O    -0.00020    0.00534   -0.00121
 19 Ru   -0.00047    0.02237    0.04410
 20 Ru    0.06124    0.12428   -0.28037
 21 O    -0.09483    0.12468    0.10871
 22 O     0.09305    0.13062    0.12335
 23 O     0.01131   -0.00964   -0.03480
 24 O     0.00004   -0.00197    1.97094
 25 Ru   -0.00019    0.02022   -2.39529
 26 Ru   -0.00000    0.00132    1.52204
 27 O    -1.21472   -0.00250   -0.59450
 28 O     1.21477   -0.00249   -0.59450
 29 O     0.00013    0.00474   -0.25286
 30 O     0.00001    0.00176    0.36263
 31 Ru    0.00008    0.01473   -0.15725
 32 Ru   -0.00037   -0.04929    0.19140
 33 O    -0.84882   -0.00175    0.01588
 34 O     0.84881   -0.00179    0.01578
 35 O    -0.00055   -0.01625   -0.13065
 36 O     0.00053   -0.01523    0.01705
 37 Ru    0.00171    0.07423    0.00350
 38 Ru    0.00091   -0.00656   -0.01334
 39 O    -0.00267    0.00675   -0.00433
 40 O     0.00210    0.00696   -0.00480
 41 O    -0.00074   -0.00020    0.02395
 42 O    -0.00023    0.01200   -0.00611
 43 Ru   -0.00194   -0.03021   -0.03676
 44 Ru    0.00200    0.06139   -0.03334
 45 O    -0.06092   -0.07812    0.01358
 46 O     0.06572   -0.09446    0.04581
 47 O    -0.00029   -0.00402    0.03860
 48 O     0.00005    0.02104    1.98933
 49 Ru    0.00009   -0.01501   -2.38766
 50 Ru   -0.00001    0.00724    1.49763
 51 O    -1.21410    0.00171   -0.59359
 52 O     1.21409    0.00171   -0.59360
 53 O     0.00012    0.01338   -0.21121
 54 O     0.00002    0.01310    0.37118
 55 Ru   -0.00028   -0.01430   -0.17111
 56 Ru   -0.00031    0.06666    0.17548
 57 O    -0.86560   -0.00387    0.03990
 58 O     0.86600   -0.00386    0.04004
 59 O    -0.00052    0.02395   -0.10958
 60 O     0.00056    0.01632   -0.02265
 61 Ru   -0.00063   -0.00989   -0.00072
 62 Ru    0.00101   -0.00796   -0.00991
 63 O    -0.00446    0.00101   -0.00263
 64 O     0.00466    0.00108   -0.00262
 65 O    -0.00005    0.00090    0.02877
 66 O     0.00060    0.00855    0.00343
 67 Ru    0.00034    0.01997   -0.01360
 68 Ru    0.00043   -0.00715    0.02018
 69 O     0.01429   -0.00789   -0.00685
 70 O    -0.01513   -0.00808   -0.00621
 71 O    -0.00010   -0.00757   -0.00120
 72 N    -0.03227   -0.07081    0.04628
 73 O     0.12101    0.00019    0.16309
 74 N    -0.15473   -0.26466   -0.47382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.258488    1.836581   23.320739    ( 0.0000,  0.0000,  0.0000)
  73 O      3.109132    3.052322   25.299657    ( 0.0000,  0.0000,  0.0000)
  74 N      3.199691    2.432960   24.291194    ( 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  04:02:50  -3.47   +inf  -533.529748    3      1      
iter:   2  04:05:43  -3.65  -3.04  -534.122013    2      1      
iter:   3  04:08:36  -3.91  -2.17  -533.512372    3      1      
iter:   4  04:11:29  -4.36  -3.74  -533.513520    2      1      
iter:   5  04:14:21  -4.57  -3.58  -533.514138    3      1      
iter:   6  04:17:14  -5.12  -3.51  -533.511303    3      1      
iter:   7  04:20:06  -5.76  -4.35  -533.511381    2      1      
iter:   8  04:22:59  -5.93  -4.34  -533.511833    2      1      
iter:   9  04:25:52  -5.89  -4.05  -533.510068    2      1      
iter:  10  04:28:45  -6.10  -3.71  -533.510946    2      1      
iter:  11  04:31:38  -6.61  -4.47  -533.511295    2      1      
iter:  12  04:34:31  -6.48  -4.38  -533.511032    2      1      
iter:  13  04:37:24  -6.66  -4.57  -533.510917    2      1      
iter:  14  04:40:17  -6.96  -4.59  -533.511071    2      1      
iter:  15  04:43:10  -7.26  -4.95  -533.511006    2      1      
iter:  16  04:46:04  -7.47  -4.94  -533.511111    2      1      

Converged after 16 iterations.

Dipole moment: (-54.118795, -38.518665, 0.542560) |e|*Ang

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

Kinetic:       +332.473000
Potential:     -497.583205
External:        +0.000000
XC:            -384.119612
Entropy (-ST):   -1.824043
Local:          +16.630728
--------------------------
Free energy:   -534.423132
Extrapolated:  -533.511111

Fermi level: -5.35274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37001    0.12068
  0   343     -5.34094    0.10456
  0   344     -5.33886    0.10341
  0   345     -5.33763    0.10273

  1   342     -5.46987    0.33928
  1   343     -5.38268    0.25525
  1   344     -5.36033    0.23065
  1   345     -5.32810    0.19499



Forces in eV/Ang:
  0 O     0.00003   -0.01881    1.99419
  1 Ru   -0.00019   -0.00515   -2.36355
  2 Ru    0.00000   -0.00957    1.49754
  3 O    -1.15850    0.00090   -0.56781
  4 O     1.15855    0.00090   -0.56780
  5 O     0.00015   -0.01826   -0.18036
  6 O    -0.00005   -0.01573    0.37048
  7 Ru    0.00007    0.00118   -0.12704
  8 Ru   -0.00046   -0.02315    0.16989
  9 O    -0.78778    0.00233    0.06611
 10 O     0.78776    0.00235    0.06601
 11 O    -0.00030   -0.01350   -0.09015
 12 O     0.00053   -0.00004    0.01816
 13 Ru    0.00168   -0.06293    0.01760
 14 Ru    0.00038    0.00262   -0.01546
 15 O    -0.00996    0.00320    0.00477
 16 O     0.00938    0.00305    0.00424
 17 O    -0.01880   -0.03576    0.16194
 18 O    -0.00027    0.00520   -0.00168
 19 Ru   -0.00062    0.02250    0.04628
 20 Ru    0.06487    0.12816   -0.28611
 21 O    -0.09560    0.12586    0.10954
 22 O     0.09389    0.13219    0.12510
 23 O     0.01206   -0.00942   -0.03377
 24 O     0.00004   -0.00215    1.97249
 25 Ru   -0.00020    0.01908   -2.39269
 26 Ru   -0.00000    0.00109    1.52227
 27 O    -1.21466   -0.00298   -0.59423
 28 O     1.21472   -0.00298   -0.59423
 29 O     0.00014    0.00465   -0.25263
 30 O     0.00001    0.00173    0.36341
 31 Ru    0.00008    0.01398   -0.15677
 32 Ru   -0.00039   -0.04948    0.19215
 33 O    -0.84880   -0.00195    0.01590
 34 O     0.84878   -0.00199    0.01579
 35 O    -0.00055   -0.01630   -0.13063
 36 O     0.00055   -0.01547    0.01690
 37 Ru    0.00178    0.07447    0.00342
 38 Ru    0.00094   -0.00677   -0.01352
 39 O    -0.00282    0.00662   -0.00448
 40 O     0.00220    0.00683   -0.00493
 41 O    -0.00076   -0.00033    0.02394
 42 O    -0.00020    0.01166   -0.00662
 43 Ru   -0.00210   -0.03069   -0.03365
 44 Ru    0.00210    0.06124   -0.03100
 45 O    -0.06150   -0.07861    0.01366
 46 O     0.06690   -0.09619    0.04831
 47 O    -0.00036   -0.00456    0.03876
 48 O     0.00005    0.02196    1.99063
 49 Ru    0.00010   -0.01412   -2.38476
 50 Ru   -0.00001    0.00833    1.49803
 51 O    -1.21406    0.00213   -0.59334
 52 O     1.21406    0.00213   -0.59336
 53 O     0.00013    0.01406   -0.21117
 54 O     0.00002    0.01335    0.37138
 55 Ru   -0.00030   -0.01373   -0.17058
 56 Ru   -0.00033    0.06726    0.17598
 57 O    -0.86555   -0.00371    0.03995
 58 O     0.86597   -0.00370    0.04010
 59 O    -0.00053    0.02404   -0.10957
 60 O     0.00057    0.01647   -0.02293
 61 Ru   -0.00067   -0.00966   -0.00092
 62 Ru    0.00104   -0.00751   -0.01005
 63 O    -0.00456    0.00110   -0.00283
 64 O     0.00476    0.00117   -0.00281
 65 O    -0.00007    0.00120    0.02892
 66 O     0.00062    0.00902    0.00291
 67 Ru    0.00040    0.02031   -0.01254
 68 Ru    0.00052   -0.00752    0.02043
 69 O     0.01426   -0.00789   -0.00714
 70 O    -0.01516   -0.00808   -0.00649
 71 O    -0.00015   -0.00731   -0.00139
 72 N    -0.03228   -0.13163   -0.03476
 73 O     0.11088   -0.04596    0.06815
 74 N    -0.16003   -0.15479   -0.27153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.260341    1.838974   23.325271    ( 0.0000,  0.0000,  0.0000)
  73 O      3.107044    3.060641   25.301276    ( 0.0000,  0.0000,  0.0000)
  74 N      3.197499    2.437590   24.291923    ( 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  05:30:19  -3.47   +inf  -533.517753    3      1      
iter:   2  05:33:12  -3.58  -2.99  -534.335018    3      1      
iter:   3  05:36:12  -3.78  -2.16  -533.513127    3      1      
iter:   4  05:39:04  -4.26  -3.26  -533.512131    3      1      
iter:   5  05:41:56  -4.65  -3.46  -533.512585    3      1      
iter:   6  05:44:48  -4.69  -3.50  -533.509110    3      1      
iter:   7  05:47:40  -5.35  -3.87  -533.509639    2      1      
iter:   8  05:50:31  -5.92  -4.34  -533.509926    2      1      
iter:   9  05:53:23  -6.16  -4.13  -533.508942    2      1      
iter:  10  05:56:16  -6.26  -4.11  -533.509141    2      1      
iter:  11  05:59:07  -5.88  -4.19  -533.509515    2      1      
iter:  12  06:01:59  -6.22  -4.40  -533.509169    2      1      
iter:  13  06:04:51  -6.49  -4.65  -533.509224    2      1      
iter:  14  06:07:43  -6.79  -4.64  -533.509574    2      1      
iter:  15  06:10:35  -7.19  -4.45  -533.509307    2      1      
iter:  16  06:13:27  -7.19  -4.98  -533.509300    2      1      
iter:  17  06:16:19  -7.68  -4.89  -533.509422    2      1      

Converged after 17 iterations.

Dipole moment: (-54.119096, -38.518279, 0.536642) |e|*Ang

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

Kinetic:       +332.441627
Potential:     -497.565192
External:        +0.000000
XC:            -384.103762
Entropy (-ST):   -1.823932
Local:          +16.629871
--------------------------
Free energy:   -534.421388
Extrapolated:  -533.509422

Fermi level: -5.35798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37521    0.12066
  0   343     -5.34625    0.10461
  0   344     -5.34414    0.10343
  0   345     -5.34302    0.10282

  1   342     -5.47511    0.33928
  1   343     -5.38796    0.25529
  1   344     -5.36557    0.23066
  1   345     -5.33348    0.19514



Forces in eV/Ang:
  0 O     0.00003   -0.01845    1.99433
  1 Ru   -0.00019   -0.00527   -2.36356
  2 Ru    0.00000   -0.00910    1.49696
  3 O    -1.15846    0.00088   -0.56761
  4 O     1.15851    0.00087   -0.56761
  5 O     0.00015   -0.01799   -0.18062
  6 O    -0.00005   -0.01570    0.37048
  7 Ru    0.00007    0.00102   -0.12694
  8 Ru   -0.00047   -0.02299    0.17005
  9 O    -0.78779    0.00231    0.06680
 10 O     0.78777    0.00233    0.06670
 11 O    -0.00030   -0.01351   -0.09012
 12 O     0.00054   -0.00002    0.01855
 13 Ru    0.00168   -0.06408    0.01823
 14 Ru    0.00038    0.00264   -0.01524
 15 O    -0.01000    0.00311    0.00534
 16 O     0.00941    0.00296    0.00480
 17 O    -0.01906   -0.03577    0.16299
 18 O    -0.00022    0.00520   -0.00212
 19 Ru   -0.00094    0.02156    0.04742
 20 Ru    0.06628    0.12751   -0.29356
 21 O    -0.09670    0.12725    0.11147
 22 O     0.09501    0.13354    0.12696
 23 O     0.01178   -0.00933   -0.03415
 24 O     0.00004   -0.00206    1.97231
 25 Ru   -0.00021    0.01967   -2.39335
 26 Ru   -0.00000    0.00123    1.52174
 27 O    -1.21459   -0.00281   -0.59396
 28 O     1.21465   -0.00280   -0.59396
 29 O     0.00014    0.00476   -0.25295
 30 O     0.00001    0.00172    0.36308
 31 Ru    0.00008    0.01441   -0.15684
 32 Ru   -0.00040   -0.04939    0.19219
 33 O    -0.84881   -0.00190    0.01651
 34 O     0.84879   -0.00194    0.01640
 35 O    -0.00056   -0.01625   -0.13057
 36 O     0.00055   -0.01560    0.01676
 37 Ru    0.00175    0.07571    0.00383
 38 Ru    0.00095   -0.00652   -0.01316
 39 O    -0.00284    0.00670   -0.00389
 40 O     0.00221    0.00691   -0.00436
 41 O    -0.00079   -0.00027    0.02462
 42 O    -0.00015    0.01191   -0.00693
 43 Ru   -0.00256   -0.02968   -0.03192
 44 Ru    0.00222    0.06298   -0.03047
 45 O    -0.06317   -0.08046    0.01643
 46 O     0.06871   -0.09815    0.05126
 47 O    -0.00033   -0.00420    0.03778
 48 O     0.00005    0.02152    1.99070
 49 Ru    0.00010   -0.01458   -2.38556
 50 Ru   -0.00001    0.00775    1.49749
 51 O    -1.21399    0.00198   -0.59306
 52 O     1.21398    0.00197   -0.59308
 53 O     0.00013    0.01369   -0.21140
 54 O     0.00002    0.01332    0.37136
 55 Ru   -0.00030   -0.01399   -0.17063
 56 Ru   -0.00034    0.06699    0.17618
 57 O    -0.86554   -0.00374    0.04058
 58 O     0.86597   -0.00373    0.04073
 59 O    -0.00053    0.02401   -0.10951
 60 O     0.00056    0.01662   -0.02303
 61 Ru   -0.00069   -0.00974   -0.00036
 62 Ru    0.00105   -0.00780   -0.00960
 63 O    -0.00465    0.00111   -0.00222
 64 O     0.00485    0.00117   -0.00220
 65 O    -0.00009    0.00114    0.02960
 66 O     0.00067    0.00880    0.00252
 67 Ru    0.00040    0.02022   -0.00924
 68 Ru    0.00056   -0.00901    0.02038
 69 O     0.01419   -0.00787   -0.00713
 70 O    -0.01512   -0.00807   -0.00646
 71 O    -0.00014   -0.00765   -0.00215
 72 N    -0.02688   -0.23117   -0.21494
 73 O     0.11203   -0.13292   -0.12195
 74 N    -0.13278    0.04746    0.06632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.263767    1.842360   23.328934    ( 0.0000,  0.0000,  0.0000)
  73 O      3.104711    3.068726   25.302107    ( 0.0000,  0.0000,  0.0000)
  74 N      3.196472    2.442854   24.292979    ( 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  06:49:29  -3.48   +inf  -533.539932    3      1      
iter:   2  06:52:22  -3.07  -2.73  -536.357817    3      1      
iter:   3  06:55:15  -3.32  -1.89  -533.519362    3      1      
iter:   4  06:58:08  -3.97  -3.09  -533.510582    3      1      
iter:   5  07:01:00  -4.63  -3.62  -533.509380    2      1      
iter:   6  07:03:53  -4.72  -3.68  -533.506182    3      1      
iter:   7  07:06:46  -5.14  -3.70  -533.507917    2      1      
iter:   8  07:09:39  -5.47  -3.97  -533.507151    3      1      
iter:   9  07:12:32  -6.06  -4.39  -533.506810    2      1      
iter:  10  07:15:26  -6.39  -4.41  -533.506926    2      1      
iter:  11  07:18:19  -6.18  -4.43  -533.507826    2      1      
iter:  12  07:21:12  -6.00  -3.95  -533.506789    2      1      
iter:  13  07:24:06  -6.59  -4.89  -533.506789    2      1      
iter:  14  07:26:59  -7.06  -4.94  -533.506820    2      1      
iter:  15  07:29:52  -7.28  -5.05  -533.506748    2      1      
iter:  16  07:32:44  -7.37  -4.92  -533.506769    2      1      
iter:  17  07:35:37  -7.76  -4.90  -533.507146    2      1      

Converged after 17 iterations.

Dipole moment: (-54.118967, -38.517357, 0.532812) |e|*Ang

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

Kinetic:       +332.440624
Potential:     -497.571304
External:        +0.000000
XC:            -384.095839
Entropy (-ST):   -1.823465
Local:          +16.631105
--------------------------
Free energy:   -534.418879
Extrapolated:  -533.507146

Fermi level: -5.36065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37774    0.12058
  0   343     -5.34917    0.10474
  0   344     -5.34658    0.10330
  0   345     -5.34595    0.10295

  1   342     -5.47760    0.33913
  1   343     -5.39114    0.25583
  1   344     -5.36822    0.23062
  1   345     -5.33658    0.19560



Forces in eV/Ang:
  0 O     0.00003   -0.01831    1.99621
  1 Ru   -0.00020   -0.00516   -2.36016
  2 Ru    0.00000   -0.00898    1.49638
  3 O    -1.15822    0.00090   -0.56710
  4 O     1.15827    0.00089   -0.56709
  5 O     0.00016   -0.01789   -0.18072
  6 O    -0.00006   -0.01565    0.37120
  7 Ru    0.00007    0.00111   -0.12561
  8 Ru   -0.00050   -0.02291    0.17160
  9 O    -0.78779    0.00233    0.06742
 10 O     0.78777    0.00235    0.06732
 11 O    -0.00030   -0.01347   -0.09006
 12 O     0.00055   -0.00001    0.01900
 13 Ru    0.00176   -0.06432    0.01975
 14 Ru    0.00038    0.00264   -0.01394
 15 O    -0.01015    0.00312    0.00586
 16 O     0.00953    0.00295    0.00532
 17 O    -0.01982   -0.03640    0.16573
 18 O    -0.00026    0.00526   -0.00263
 19 Ru   -0.00105    0.02153    0.05265
 20 Ru    0.06884    0.12885   -0.30502
 21 O    -0.09802    0.12809    0.11345
 22 O     0.09639    0.13469    0.12958
 23 O     0.01236   -0.00904   -0.03400
 24 O     0.00005   -0.00212    1.97431
 25 Ru   -0.00021    0.01969   -2.39006
 26 Ru   -0.00000    0.00113    1.52121
 27 O    -1.21431   -0.00273   -0.59346
 28 O     1.21437   -0.00272   -0.59345
 29 O     0.00014    0.00476   -0.25313
 30 O     0.00001    0.00172    0.36379
 31 Ru    0.00008    0.01440   -0.15557
 32 Ru   -0.00041   -0.04955    0.19373
 33 O    -0.84882   -0.00188    0.01711
 34 O     0.84880   -0.00193    0.01699
 35 O    -0.00056   -0.01626   -0.13053
 36 O     0.00056   -0.01580    0.01699
 37 Ru    0.00178    0.07624    0.00528
 38 Ru    0.00098   -0.00668   -0.01196
 39 O    -0.00299    0.00674   -0.00337
 40 O     0.00234    0.00695   -0.00384
 41 O    -0.00081   -0.00037    0.02582
 42 O    -0.00013    0.01172   -0.00741
 43 Ru   -0.00268   -0.02955   -0.02616
 44 Ru    0.00229    0.06360   -0.03245
 45 O    -0.06415   -0.08076    0.01768
 46 O     0.07017   -0.09939    0.05434
 47 O    -0.00037   -0.00422    0.03798
 48 O     0.00005    0.02143    1.99266
 49 Ru    0.00010   -0.01472   -2.38213
 50 Ru   -0.00001    0.00771    1.49687
 51 O    -1.21372    0.00187   -0.59257
 52 O     1.21371    0.00187   -0.59259
 53 O     0.00013    0.01358   -0.21154
 54 O     0.00002    0.01327    0.37212
 55 Ru   -0.00031   -0.01407   -0.16935
 56 Ru   -0.00035    0.06707    0.17777
 57 O    -0.86553   -0.00377    0.04117
 58 O     0.86597   -0.00376    0.04132
 59 O    -0.00054    0.02398   -0.10946
 60 O     0.00056    0.01675   -0.02280
 61 Ru   -0.00072   -0.00981    0.00092
 62 Ru    0.00109   -0.00765   -0.00838
 63 O    -0.00479    0.00109   -0.00174
 64 O     0.00499    0.00115   -0.00172
 65 O    -0.00011    0.00124    0.03086
 66 O     0.00069    0.00890    0.00204
 67 Ru    0.00045    0.02014   -0.00322
 68 Ru    0.00061   -0.00967    0.01866
 69 O     0.01378   -0.00797   -0.00578
 70 O    -0.01475   -0.00815   -0.00513
 71 O    -0.00018   -0.00789   -0.00195
 72 N    -0.03573   -0.29623   -0.30391
 73 O     0.11554   -0.18651   -0.21530
 74 N    -0.11706    0.15957    0.24195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.267592    1.845384   23.332930    ( 0.0000,  0.0000,  0.0000)
  73 O      3.103207    3.077163   25.302848    ( 0.0000,  0.0000,  0.0000)
  74 N      3.194512    2.448462   24.294244    ( 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  08:16:42  -3.29   +inf  -534.146687    3      1      
iter:   2  08:19:35  -1.88  -2.16  -570.230394    35     1      
iter:   3  08:22:28  -2.27  -1.37  -534.247099    4      1      
iter:   4  08:25:21  -2.82  -2.21  -533.623904    4      1      
iter:   5  08:28:14  -3.47  -2.61  -533.552856    3      1      
iter:   6  08:31:06  -3.65  -2.83  -533.510574    3      1      
iter:   7  08:33:59  -4.16  -3.54  -533.508217    2      1      
iter:   8  08:36:52  -4.64  -3.66  -533.510480    2      1      
iter:   9  08:39:45  -4.87  -3.44  -533.505585    2      1      
iter:  10  08:42:38  -5.36  -3.99  -533.505850    2      1      
iter:  11  08:45:31  -5.60  -3.92  -533.504959    2      1      
iter:  12  08:48:25  -5.57  -4.11  -533.503549    2      1      
iter:  13  08:51:18  -6.10  -3.95  -533.503699    2      1      
iter:  14  08:54:11  -6.37  -4.16  -533.504158    2      1      
iter:  15  08:57:04  -6.52  -4.62  -533.503851    2      1      
iter:  16  09:00:24  -6.68  -4.46  -533.504050    2      1      
iter:  17  09:03:48  -6.98  -4.62  -533.504038    2      1      
iter:  18  09:07:11  -7.22  -4.78  -533.504198    2      1      
iter:  19  09:10:34  -7.26  -4.93  -533.504027    2      1      
iter:  20  09:13:58  -7.43  -4.68  -533.504239    2      1      

Converged after 20 iterations.

Dipole moment: (-54.119299, -38.516482, 0.531706) |e|*Ang

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

Kinetic:       +332.360679
Potential:     -497.502942
External:        +0.000000
XC:            -384.081691
Entropy (-ST):   -1.824033
Local:          +16.631731
--------------------------
Free energy:   -534.416255
Extrapolated:  -533.504239

Fermi level: -5.36280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37998    0.12064
  0   343     -5.35103    0.10458
  0   344     -5.34932    0.10364
  0   345     -5.34782    0.10281

  1   342     -5.48007    0.33940
  1   343     -5.39264    0.25514
  1   344     -5.37040    0.23067
  1   345     -5.33822    0.19506



Forces in eV/Ang:
  0 O     0.00003   -0.01832    1.99276
  1 Ru   -0.00021   -0.00535   -2.36676
  2 Ru    0.00000   -0.00905    1.49515
  3 O    -1.15803    0.00085   -0.56998
  4 O     1.15808    0.00084   -0.56998
  5 O     0.00017   -0.01793   -0.18020
  6 O    -0.00006   -0.01567    0.37162
  7 Ru    0.00007    0.00099   -0.12660
  8 Ru   -0.00051   -0.02293    0.17005
  9 O    -0.78762    0.00230    0.06704
 10 O     0.78759    0.00233    0.06693
 11 O    -0.00029   -0.01347   -0.08961
 12 O     0.00056   -0.00009    0.01880
 13 Ru    0.00183   -0.06581    0.01892
 14 Ru    0.00033    0.00264   -0.01513
 15 O    -0.01015    0.00310    0.00566
 16 O     0.00950    0.00293    0.00513
 17 O    -0.02063   -0.03693    0.16672
 18 O    -0.00036    0.00521   -0.00192
 19 Ru   -0.00163    0.02120    0.04597
 20 Ru    0.07195    0.13042   -0.31334
 21 O    -0.09809    0.12955    0.11220
 22 O     0.09669    0.13607    0.12847
 23 O     0.01216   -0.00894   -0.03552
 24 O     0.00005   -0.00200    1.97085
 25 Ru   -0.00022    0.01981   -2.39660
 26 Ru   -0.00000    0.00129    1.52005
 27 O    -1.21414   -0.00270   -0.59635
 28 O     1.21420   -0.00269   -0.59634
 29 O     0.00015    0.00487   -0.25267
 30 O     0.00001    0.00173    0.36414
 31 Ru    0.00008    0.01450   -0.15654
 32 Ru   -0.00043   -0.04944    0.19223
 33 O    -0.84863   -0.00186    0.01672
 34 O     0.84861   -0.00190    0.01660
 35 O    -0.00057   -0.01623   -0.13019
 36 O     0.00057   -0.01613    0.01628
 37 Ru    0.00180    0.07801    0.00439
 38 Ru    0.00097   -0.00652   -0.01288
 39 O    -0.00297    0.00676   -0.00363
 40 O     0.00230    0.00697   -0.00409
 41 O    -0.00083   -0.00039    0.02465
 42 O    -0.00009    0.01172   -0.00684
 43 Ru   -0.00338   -0.02945   -0.03286
 44 Ru    0.00252    0.06449   -0.02991
 45 O    -0.06454   -0.08204    0.01681
 46 O     0.07114   -0.10111    0.05458
 47 O    -0.00043   -0.00394    0.03661
 48 O     0.00006    0.02132    1.98916
 49 Ru    0.00011   -0.01467   -2.38882
 50 Ru   -0.00001    0.00762    1.49573
 51 O    -1.21355    0.00190   -0.59543
 52 O     1.21354    0.00189   -0.59545
 53 O     0.00014    0.01352   -0.21107
 54 O     0.00002    0.01328    0.37246
 55 Ru   -0.00033   -0.01405   -0.17033
 56 Ru   -0.00036    0.06698    0.17623
 57 O    -0.86533   -0.00377    0.04079
 58 O     0.86578   -0.00376    0.04095
 59 O    -0.00055    0.02396   -0.10907
 60 O     0.00056    0.01711   -0.02353
 61 Ru   -0.00074   -0.00981    0.00011
 62 Ru    0.00108   -0.00782   -0.00940
 63 O    -0.00480    0.00108   -0.00214
 64 O     0.00501    0.00115   -0.00210
 65 O    -0.00012    0.00128    0.02985
 66 O     0.00072    0.00897    0.00274
 67 Ru    0.00039    0.02034   -0.00949
 68 Ru    0.00076   -0.01080    0.02001
 69 O     0.01436   -0.00803   -0.00706
 70 O    -0.01538   -0.00819   -0.00642
 71 O    -0.00027   -0.00829   -0.00359
 72 N    -0.03973   -0.32953   -0.36505
 73 O     0.10753   -0.21468   -0.27227
 74 N    -0.07906    0.25621    0.36156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.271921    1.848535   23.336623    ( 0.0000,  0.0000,  0.0000)
  73 O      3.101767    3.085756   25.303613    ( 0.0000,  0.0000,  0.0000)
  74 N      3.192967    2.454626   24.295572    ( 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  09:41:55  -3.42   +inf  -533.505571    3      1      
iter:   2  09:45:20  -3.65  -3.07  -534.166174    2      1      
iter:   3  09:48:44  -3.85  -2.20  -533.502348    3      1      
iter:   4  09:52:08  -4.47  -3.76  -533.504277    3      1      
iter:   5  09:55:32  -4.76  -3.61  -533.503231    3      1      
iter:   6  09:58:55  -5.05  -3.71  -533.501657    3      1      
iter:   7  10:02:16  -5.80  -3.99  -533.502300    2      1      
iter:   8  10:05:34  -6.16  -4.25  -533.502072    2      1      
iter:   9  10:08:57  -6.04  -4.38  -533.501491    3      1      
iter:  10  10:12:21  -6.47  -4.13  -533.502442    2      1      
iter:  11  10:15:46  -6.26  -4.18  -533.501912    2      1      
iter:  12  10:19:10  -6.85  -4.65  -533.501607    2      1      
iter:  13  10:22:33  -6.79  -4.36  -533.501808    2      1      
iter:  14  10:25:57  -7.04  -4.67  -533.501887    2      1      
iter:  15  10:29:21  -7.20  -4.94  -533.501775    2      1      
iter:  16  10:32:45  -7.39  -4.77  -533.501923    2      1      
iter:  17  10:36:09  -7.96  -5.12  -533.501897    2      1      

Converged after 17 iterations.

Dipole moment: (-54.119348, -38.514988, 0.529858) |e|*Ang

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

Kinetic:       +332.351195
Potential:     -497.511589
External:        +0.000000
XC:            -384.061509
Entropy (-ST):   -1.824013
Local:          +16.632012
--------------------------
Free energy:   -534.413903
Extrapolated:  -533.501897

Fermi level: -5.36420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.38131    0.12060
  0   343     -5.35247    0.10460
  0   344     -5.35082    0.10369
  0   345     -5.34928    0.10284

  1   342     -5.48151    0.33942
  1   343     -5.39404    0.25513
  1   344     -5.37180    0.23067
  1   345     -5.33965    0.19508



Forces in eV/Ang:
  0 O     0.00004   -0.01835    1.99399
  1 Ru   -0.00022   -0.00547   -2.36532
  2 Ru    0.00000   -0.00903    1.49640
  3 O    -1.15858    0.00076   -0.56803
  4 O     1.15864    0.00075   -0.56803
  5 O     0.00017   -0.01791   -0.18078
  6 O    -0.00006   -0.01563    0.37004
  7 Ru    0.00007    0.00092   -0.12724
  8 Ru   -0.00054   -0.02292    0.16941
  9 O    -0.78770    0.00228    0.06658
 10 O     0.78767    0.00231    0.06647
 11 O    -0.00029   -0.01347   -0.08998
 12 O     0.00057   -0.00007    0.01909
 13 Ru    0.00189   -0.06632    0.01903
 14 Ru    0.00035    0.00263   -0.01534
 15 O    -0.01016    0.00308    0.00564
 16 O     0.00949    0.00290    0.00510
 17 O    -0.02142   -0.03762    0.16729
 18 O    -0.00034    0.00521   -0.00215
 19 Ru   -0.00155    0.02120    0.04624
 20 Ru    0.07407    0.13181   -0.31968
 21 O    -0.09918    0.13073    0.11287
 22 O     0.09780    0.13791    0.13012
 23 O     0.01326   -0.00909   -0.03626
 24 O     0.00005   -0.00188    1.97209
 25 Ru   -0.00023    0.01995   -2.39517
 26 Ru   -0.00000    0.00142    1.52133
 27 O    -1.21468   -0.00260   -0.59441
 28 O     1.21475   -0.00259   -0.59440
 29 O     0.00016    0.00500   -0.25327
 30 O     0.00001    0.00180    0.36245
 31 Ru    0.00009    0.01457   -0.15719
 32 Ru   -0.00045   -0.04943    0.19152
 33 O    -0.84873   -0.00183    0.01629
 34 O     0.84870   -0.00188    0.01616
 35 O    -0.00058   -0.01622   -0.13056
 36 O     0.00059   -0.01625    0.01606
 37 Ru    0.00179    0.07875    0.00453
 38 Ru    0.00101   -0.00652   -0.01314
 39 O    -0.00298    0.00680   -0.00365
 40 O     0.00229    0.00701   -0.00410
 41 O    -0.00085   -0.00032    0.02501
 42 O    -0.00007    0.01162   -0.00695
 43 Ru   -0.00335   -0.02955   -0.03309
 44 Ru    0.00261    0.06519   -0.03013
 45 O    -0.06525   -0.08273    0.01602
 46 O     0.07237   -0.10324    0.05615
 47 O    -0.00038   -0.00400    0.03605
 48 O     0.00006    0.02124    1.99042
 49 Ru    0.00011   -0.01467   -2.38751
 50 Ru   -0.00000    0.00746    1.49700
 51 O    -1.21406    0.00188   -0.59348
 52 O     1.21405    0.00188   -0.59350
 53 O     0.00015    0.01338   -0.21169
 54 O     0.00002    0.01318    0.37077
 55 Ru   -0.00034   -0.01405   -0.17101
 56 Ru   -0.00037    0.06694    0.17556
 57 O    -0.86540   -0.00377    0.04032
 58 O     0.86587   -0.00376    0.04048
 59 O    -0.00055    0.02396   -0.10946
 60 O     0.00057    0.01710   -0.02378
 61 Ru   -0.00079   -0.00983    0.00019
 62 Ru    0.00112   -0.00782   -0.00962
 63 O    -0.00481    0.00108   -0.00215
 64 O     0.00502    0.00114   -0.00211
 65 O    -0.00014    0.00122    0.03019
 66 O     0.00075    0.00908    0.00256
 67 Ru    0.00049    0.02044   -0.01017
 68 Ru    0.00079   -0.01120    0.02062
 69 O     0.01453   -0.00803   -0.00796
 70 O    -0.01561   -0.00817   -0.00729
 71 O    -0.00024   -0.00813   -0.00424
 72 N    -0.05342   -0.30585   -0.35259
 73 O     0.09964   -0.22988   -0.31799
 74 N    -0.05188    0.28258    0.39832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.275658    1.851534   23.341190    ( 0.0000,  0.0000,  0.0000)
  73 O      3.100892    3.094606   25.303832    ( 0.0000,  0.0000,  0.0000)
  74 N      3.191020    2.460857   24.296997    ( 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  11:08:23  -3.40   +inf  -533.499949    3      1      
iter:   2  11:11:47  -3.93  -3.26  -533.741938    2      1      
iter:   3  11:15:11  -4.24  -2.42  -533.500451    3      1      
iter:   4  11:18:33  -4.51  -3.88  -533.500533    3      1      
iter:   5  11:21:57  -4.75  -3.48  -533.499021    2      1      
iter:   6  11:25:21  -5.32  -3.95  -533.499850    2      1      
iter:   7  11:28:45  -5.83  -4.33  -533.499695    2      1      
iter:   8  11:32:08  -6.03  -4.50  -533.498916    2      1      
iter:   9  11:35:30  -6.02  -3.94  -533.500009    2      1      
iter:  10  11:38:47  -6.30  -4.21  -533.499573    2      1      
iter:  11  11:42:10  -6.47  -4.35  -533.499526    2      1      
iter:  12  11:45:34  -7.00  -4.68  -533.499588    2      1      
iter:  13  11:48:58  -7.01  -4.89  -533.499600    2      1      
iter:  14  11:52:22  -7.11  -4.97  -533.499370    2      1      
iter:  15  11:55:45  -7.38  -4.50  -533.499722    2      1      
iter:  16  11:59:09  -7.68  -4.75  -533.499597    2      1      

Converged after 16 iterations.

Dipole moment: (-54.119536, -38.513426, 0.528619) |e|*Ang

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

Kinetic:       +332.381220
Potential:     -497.536889
External:        +0.000000
XC:            -384.064033
Entropy (-ST):   -1.824026
Local:          +16.632118
--------------------------
Free energy:   -534.411610
Extrapolated:  -533.499597

Fermi level: -5.36558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.38261    0.12055
  0   343     -5.35391    0.10463
  0   344     -5.35241    0.10380
  0   345     -5.35067    0.10285

  1   342     -5.48304    0.33954
  1   343     -5.39528    0.25498
  1   344     -5.37319    0.23068
  1   345     -5.34102    0.19507



Forces in eV/Ang:
  0 O     0.00004   -0.01835    1.99325
  1 Ru   -0.00023   -0.00505   -2.36714
  2 Ru    0.00001   -0.00903    1.49599
  3 O    -1.15865    0.00094   -0.56824
  4 O     1.15871    0.00093   -0.56824
  5 O     0.00018   -0.01792   -0.18071
  6 O    -0.00006   -0.01563    0.36964
  7 Ru    0.00008    0.00117   -0.12776
  8 Ru   -0.00056   -0.02291    0.16853
  9 O    -0.78770    0.00236    0.06622
 10 O     0.78767    0.00239    0.06611
 11 O    -0.00028   -0.01347   -0.09024
 12 O     0.00058   -0.00009    0.01928
 13 Ru    0.00192   -0.06718    0.01938
 14 Ru    0.00037    0.00259   -0.01536
 15 O    -0.01009    0.00312    0.00582
 16 O     0.00940    0.00293    0.00530
 17 O    -0.02192   -0.03815    0.16771
 18 O    -0.00025    0.00515   -0.00199
 19 Ru   -0.00125    0.02134    0.04934
 20 Ru    0.07457    0.13163   -0.32551
 21 O    -0.10054    0.13223    0.11538
 22 O     0.09909    0.14024    0.13367
 23 O     0.01476   -0.00926   -0.03595
 24 O     0.00005   -0.00225    1.97144
 25 Ru   -0.00024    0.01951   -2.39698
 26 Ru   -0.00000    0.00101    1.52082
 27 O    -1.21476   -0.00278   -0.59461
 28 O     1.21482   -0.00277   -0.59460
 29 O     0.00016    0.00477   -0.25324
 30 O     0.00001    0.00170    0.36226
 31 Ru    0.00009    0.01431   -0.15771
 32 Ru   -0.00046   -0.04967    0.19079
 33 O    -0.84874   -0.00192    0.01593
 34 O     0.84871   -0.00197    0.01579
 35 O    -0.00058   -0.01627   -0.13078
 36 O     0.00062   -0.01650    0.01567
 37 Ru    0.00176    0.07986    0.00483
 38 Ru    0.00103   -0.00655   -0.01303
 39 O    -0.00290    0.00675   -0.00347
 40 O     0.00220    0.00695   -0.00392
 41 O    -0.00086   -0.00032    0.02527
 42 O    -0.00004    0.01152   -0.00665
 43 Ru   -0.00311   -0.02972   -0.03138
 44 Ru    0.00270    0.06639   -0.02976
 45 O    -0.06632   -0.08408    0.01712
 46 O     0.07378   -0.10603    0.05946
 47 O    -0.00019   -0.00410    0.03670
 48 O     0.00006    0.02161    1.98975
 49 Ru    0.00011   -0.01466   -2.38874
 50 Ru   -0.00000    0.00788    1.49649
 51 O    -1.21418    0.00189   -0.59373
 52 O     1.21417    0.00188   -0.59375
 53 O     0.00015    0.01363   -0.21165
 54 O     0.00002    0.01328    0.37058
 55 Ru   -0.00034   -0.01404   -0.17139
 56 Ru   -0.00038    0.06718    0.17482
 57 O    -0.86538   -0.00377    0.04003
 58 O     0.86586   -0.00376    0.04019
 59 O    -0.00056    0.02400   -0.10967
 60 O     0.00058    0.01730   -0.02416
 61 Ru   -0.00082   -0.00984    0.00071
 62 Ru    0.00115   -0.00777   -0.00955
 63 O    -0.00473    0.00109   -0.00202
 64 O     0.00494    0.00115   -0.00196
 65 O    -0.00015    0.00117    0.03046
 66 O     0.00077    0.00921    0.00281
 67 Ru    0.00060    0.02050   -0.00804
 68 Ru    0.00081   -0.01150    0.02337
 69 O     0.01487   -0.00800   -0.00740
 70 O    -0.01603   -0.00813   -0.00667
 71 O    -0.00012   -0.00790   -0.00359
 72 N    -0.10283   -0.33028   -0.41450
 73 O     0.07740   -0.24829   -0.33462
 74 N    -0.03030    0.30060    0.46956

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.278810    1.854315   23.345797    ( 0.0000,  0.0000,  0.0000)
  73 O      3.100667    3.104296   25.303903    ( 0.0000,  0.0000,  0.0000)
  74 N      3.188403    2.467354   24.299356    ( 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  12:20:12  -3.34   +inf  -533.501356    3      1      
iter:   2  12:23:29  -4.00  -3.24  -533.515484    3      1      
iter:   3  12:26:53  -4.39  -2.96  -533.496592    3      1      
iter:   4  12:30:17  -4.83  -3.49  -533.502557    2      1      
iter:   5  12:33:40  -4.82  -3.42  -533.498010    3      1      
iter:   6  12:37:04  -5.21  -4.04  -533.497752    2      1      
iter:   7  12:40:28  -5.69  -4.23  -533.497781    2      1      
iter:   8  12:43:51  -5.88  -4.25  -533.497645    2      1      
iter:   9  12:47:15  -6.00  -4.40  -533.497433    2      1      
iter:  10  12:50:38  -6.30  -4.53  -533.497732    2      1      
iter:  11  12:54:02  -6.49  -4.31  -533.497137    2      1      
iter:  12  12:57:26  -7.07  -4.39  -533.497548    2      1      
iter:  13  13:00:51  -7.28  -4.68  -533.497237    2      1      
iter:  14  13:04:07  -7.21  -4.50  -533.497606    2      1      
iter:  15  13:07:31  -7.19  -4.62  -533.497444    2      1      
iter:  16  13:10:55  -7.65  -5.09  -533.497468    2      1      

Converged after 16 iterations.

Dipole moment: (-54.120211, -38.512027, 0.529257) |e|*Ang

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

Kinetic:       +332.353133
Potential:     -497.518426
External:        +0.000000
XC:            -384.052305
Entropy (-ST):   -1.823947
Local:          +16.632104
--------------------------
Free energy:   -534.409441
Extrapolated:  -533.497468

Fermi level: -5.36459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.38161    0.12054
  0   343     -5.35277    0.10455
  0   344     -5.35156    0.10388
  0   345     -5.34958    0.10279

  1   342     -5.48195    0.33946
  1   343     -5.39447    0.25518
  1   344     -5.37216    0.23063
  1   345     -5.33997    0.19501



Forces in eV/Ang:
  0 O     0.00004   -0.01833    1.99447
  1 Ru   -0.00023   -0.00549   -2.36404
  2 Ru    0.00001   -0.00902    1.49704
  3 O    -1.15848    0.00076   -0.56782
  4 O     1.15854    0.00075   -0.56782
  5 O     0.00018   -0.01792   -0.18026
  6 O    -0.00007   -0.01562    0.37035
  7 Ru    0.00008    0.00089   -0.12713
  8 Ru   -0.00056   -0.02291    0.16932
  9 O    -0.78781    0.00229    0.06643
 10 O     0.78778    0.00232    0.06632
 11 O    -0.00028   -0.01349   -0.09010
 12 O     0.00059   -0.00012    0.01909
 13 Ru    0.00197   -0.06783    0.01928
 14 Ru    0.00034    0.00255   -0.01588
 15 O    -0.01024    0.00305    0.00542
 16 O     0.00954    0.00287    0.00489
 17 O    -0.02220   -0.03862    0.16950
 18 O    -0.00031    0.00508   -0.00217
 19 Ru   -0.00178    0.02128    0.04750
 20 Ru    0.07612    0.13364   -0.33625
 21 O    -0.10133    0.13377    0.11517
 22 O     0.10009    0.14158    0.13324
 23 O     0.01429   -0.00906   -0.03745
 24 O     0.00005   -0.00186    1.97255
 25 Ru   -0.00024    0.01996   -2.39390
 26 Ru   -0.00001    0.00145    1.52195
 27 O    -1.21458   -0.00259   -0.59420
 28 O     1.21465   -0.00258   -0.59420
 29 O     0.00016    0.00507   -0.25281
 30 O     0.00001    0.00180    0.36270
 31 Ru    0.00009    0.01458   -0.15709
 32 Ru   -0.00046   -0.04950    0.19149
 33 O    -0.84885   -0.00184    0.01612
 34 O     0.84882   -0.00190    0.01598
 35 O    -0.00059   -0.01622   -0.13075
 36 O     0.00062   -0.01663    0.01511
 37 Ru    0.00173    0.08064    0.00466
 38 Ru    0.00102   -0.00652   -0.01362
 39 O    -0.00302    0.00682   -0.00391
 40 O     0.00232    0.00701   -0.00436
 41 O    -0.00089   -0.00028    0.02512
 42 O    -0.00000    0.01141   -0.00683
 43 Ru   -0.00379   -0.03004   -0.03274
 44 Ru    0.00288    0.06652   -0.02985
 45 O    -0.06737   -0.08553    0.01722
 46 O     0.07527   -0.10755    0.06003
 47 O    -0.00020   -0.00398    0.03653
 48 O     0.00006    0.02120    1.99087
 49 Ru    0.00011   -0.01467   -2.38627
 50 Ru   -0.00000    0.00744    1.49761
 51 O    -1.21396    0.00188   -0.59329
 52 O     1.21395    0.00188   -0.59331
 53 O     0.00015    0.01333   -0.21123
 54 O     0.00002    0.01317    0.37104
 55 Ru   -0.00034   -0.01403   -0.17088
 56 Ru   -0.00038    0.06701    0.17555
 57 O    -0.86547   -0.00377    0.04014
 58 O     0.86595   -0.00376    0.04030
 59 O    -0.00056    0.02398   -0.10962
 60 O     0.00057    0.01743   -0.02475
 61 Ru   -0.00083   -0.00980    0.00028
 62 Ru    0.00115   -0.00776   -0.01007
 63 O    -0.00487    0.00111   -0.00251
 64 O     0.00508    0.00116   -0.00245
 65 O    -0.00017    0.00126    0.03052
 66 O     0.00081    0.00941    0.00268
 67 Ru    0.00054    0.02082   -0.00988
 68 Ru    0.00089   -0.01221    0.02184
 69 O     0.01509   -0.00805   -0.00809
 70 O    -0.01626   -0.00817   -0.00739
 71 O    -0.00020   -0.00821   -0.00456
 72 N    -0.14266   -0.29220   -0.37387
 73 O     0.04479   -0.24063   -0.29346
 74 N     0.00099    0.26179    0.38287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.280808    1.857061   23.350197    ( 0.0000,  0.0000,  0.0000)
  73 O      3.099980    3.113839   25.304020    ( 0.0000,  0.0000,  0.0000)
  74 N      3.186309    2.473896   24.302152    ( 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  -3.38   +inf  -533.499212    3      1      
iter:   2  13:52:49  -3.61  -3.06  -534.209215    3      1      
iter:   3  13:56:10  -3.87  -2.19  -533.496847    3      1      
iter:   4  13:59:33  -4.51  -3.43  -533.495933    3      1      
iter:   5  14:02:56  -5.00  -3.98  -533.496515    3      1      
iter:   6  14:06:18  -5.11  -3.85  -533.495060    3      1      
iter:   7  14:09:33  -5.56  -4.02  -533.495784    2      1      
iter:   8  14:12:56  -5.99  -4.26  -533.495615    2      1      
iter:   9  14:16:18  -6.05  -4.33  -533.495068    2      1      
iter:  10  14:19:41  -6.52  -4.29  -533.495538    2      1      
iter:  11  14:23:05  -6.33  -4.53  -533.495367    2      1      
iter:  12  14:26:28  -6.73  -4.75  -533.495016    2      1      
iter:  13  14:29:53  -6.99  -4.28  -533.495342    2      1      
iter:  14  14:33:17  -7.26  -4.74  -533.495426    2      1      
iter:  15  14:36:41  -7.50  -4.88  -533.495302    2      1      

Converged after 15 iterations.

Dipole moment: (-54.120810, -38.510329, 0.530887) |e|*Ang

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

Kinetic:       +332.256665
Potential:     -497.441357
External:        +0.000000
XC:            -384.030611
Entropy (-ST):   -1.824174
Local:          +16.632087
--------------------------
Free energy:   -534.407389
Extrapolated:  -533.495302

Fermi level: -5.36357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.38054    0.12052
  0   343     -5.35166    0.10450
  0   344     -5.35084    0.10405
  0   345     -5.34846    0.10273

  1   342     -5.48104    0.33956
  1   343     -5.39323    0.25494
  1   344     -5.37116    0.23066
  1   345     -5.33878    0.19482



Forces in eV/Ang:
  0 O     0.00004   -0.01835    1.99303
  1 Ru   -0.00023   -0.00545   -2.36646
  2 Ru    0.00001   -0.00903    1.49675
  3 O    -1.15876    0.00078   -0.56802
  4 O     1.15883    0.00077   -0.56802
  5 O     0.00018   -0.01792   -0.18049
  6 O    -0.00007   -0.01562    0.36982
  7 Ru    0.00008    0.00092   -0.12783
  8 Ru   -0.00057   -0.02290    0.16861
  9 O    -0.78784    0.00229    0.06633
 10 O     0.78782    0.00232    0.06621
 11 O    -0.00028   -0.01349   -0.09018
 12 O     0.00059   -0.00013    0.01902
 13 Ru    0.00196   -0.06872    0.01822
 14 Ru    0.00036    0.00262   -0.01692
 15 O    -0.01024    0.00305    0.00511
 16 O     0.00955    0.00286    0.00457
 17 O    -0.02223   -0.03916    0.16940
 18 O    -0.00020    0.00513   -0.00200
 19 Ru   -0.00177    0.02168    0.04815
 20 Ru    0.07609    0.13528   -0.34015
 21 O    -0.10256    0.13542    0.11727
 22 O     0.10126    0.14352    0.13556
 23 O     0.01477   -0.00916   -0.03673
 24 O     0.00005   -0.00191    1.97118
 25 Ru   -0.00024    0.01990   -2.39630
 26 Ru   -0.00001    0.00139    1.52172
 27 O    -1.21487   -0.00261   -0.59439
 28 O     1.21494   -0.00260   -0.59439
 29 O     0.00016    0.00508   -0.25305
 30 O     0.00001    0.00182    0.36223
 31 Ru    0.00010    0.01456   -0.15780
 32 Ru   -0.00047   -0.04957    0.19086
 33 O    -0.84888   -0.00185    0.01603
 34 O     0.84885   -0.00190    0.01589
 35 O    -0.00059   -0.01623   -0.13082
 36 O     0.00063   -0.01693    0.01456
 37 Ru    0.00167    0.08166    0.00375
 38 Ru    0.00102   -0.00653   -0.01450
 39 O    -0.00303    0.00686   -0.00418
 40 O     0.00234    0.00705   -0.00464
 41 O    -0.00091   -0.00014    0.02459
 42 O     0.00003    0.01127   -0.00661
 43 Ru   -0.00395   -0.03067   -0.03300
 44 Ru    0.00303    0.06656   -0.02711
 45 O    -0.06851   -0.08712    0.01825
 46 O     0.07651   -0.10965    0.06177
 47 O    -0.00010   -0.00423    0.03740
 48 O     0.00006    0.02127    1.98950
 49 Ru    0.00012   -0.01466   -2.38846
 50 Ru   -0.00000    0.00749    1.49738
 51 O    -1.21427    0.00188   -0.59348
 52 O     1.21426    0.00188   -0.59350
 53 O     0.00015    0.01333   -0.21148
 54 O     0.00002    0.01316    0.37054
 55 Ru   -0.00034   -0.01404   -0.17157
 56 Ru   -0.00038    0.06706    0.17491
 57 O    -0.86550   -0.00376    0.04009
 58 O     0.86599   -0.00375    0.04025
 59 O    -0.00057    0.02398   -0.10972
 60 O     0.00057    0.01765   -0.02536
 61 Ru   -0.00083   -0.00986   -0.00057
 62 Ru    0.00116   -0.00782   -0.01103
 63 O    -0.00490    0.00108   -0.00281
 64 O     0.00512    0.00113   -0.00274
 65 O    -0.00018    0.00113    0.02990
 66 O     0.00085    0.00950    0.00289
 67 Ru    0.00054    0.02098   -0.01178
 68 Ru    0.00091   -0.01232    0.02566
 69 O     0.01545   -0.00802   -0.00840
 70 O    -0.01666   -0.00812   -0.00767
 71 O    -0.00010   -0.00786   -0.00400
 72 N    -0.14072   -0.25288   -0.27575
 73 O     0.03392   -0.21663   -0.22171
 74 N     0.02208    0.17001    0.25957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.282496    1.859590   23.354845    ( 0.0000,  0.0000,  0.0000)
  73 O      3.099133    3.123226   25.304217    ( 0.0000,  0.0000,  0.0000)
  74 N      3.184437    2.480282   24.305060    ( 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  15:27:38  -3.38   +inf  -533.534262    3      1      
iter:   2  15:31:01  -3.26  -2.84  -535.271848    3      1      
iter:   3  15:34:33  -3.50  -1.95  -533.500283    3      1      
iter:   4  15:38:00  -4.16  -3.16  -533.494149    3      1      
iter:   5  15:41:24  -4.68  -3.98  -533.493602    3      1      
iter:   6  15:44:42  -4.99  -4.09  -533.494283    3      1      
iter:   7  15:48:04  -5.30  -3.97  -533.493799    3      1      
iter:   8  15:51:27  -5.76  -4.20  -533.494053    2      1      
iter:   9  15:54:52  -6.06  -4.05  -533.492643    2      1      
iter:  10  15:58:16  -6.11  -3.88  -533.493597    2      1      
iter:  11  16:01:40  -6.41  -4.16  -533.493100    2      1      
iter:  12  16:05:05  -6.64  -4.45  -533.493277    2      1      
iter:  13  16:08:27  -6.98  -4.77  -533.492996    2      1      
iter:  14  16:11:50  -7.12  -4.40  -533.493267    2      1      
iter:  15  16:15:13  -7.55  -4.82  -533.493185    2      1      

Converged after 15 iterations.

Dipole moment: (-54.121346, -38.508908, 0.532894) |e|*Ang

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

Kinetic:       +332.208503
Potential:     -497.407285
External:        +0.000000
XC:            -384.014264
Entropy (-ST):   -1.824103
Local:          +16.631912
--------------------------
Free energy:   -534.405236
Extrapolated:  -533.493185

Fermi level: -5.36194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37883    0.12047
  0   343     -5.35011    0.10454
  0   344     -5.34932    0.10410
  0   345     -5.34694    0.10279

  1   342     -5.47949    0.33961
  1   343     -5.39153    0.25486
  1   344     -5.36954    0.23065
  1   345     -5.33725    0.19492



Forces in eV/Ang:
  0 O     0.00004   -0.01849    1.99300
  1 Ru   -0.00023   -0.00580   -2.36717
  2 Ru    0.00001   -0.00921    1.49623
  3 O    -1.15889    0.00063   -0.56816
  4 O     1.15895    0.00062   -0.56816
  5 O     0.00018   -0.01806   -0.18044
  6 O    -0.00007   -0.01562    0.37023
  7 Ru    0.00008    0.00070   -0.12700
  8 Ru   -0.00057   -0.02305    0.16871
  9 O    -0.78780    0.00224    0.06613
 10 O     0.78777    0.00227    0.06602
 11 O    -0.00028   -0.01357   -0.08966
 12 O     0.00059   -0.00020    0.01984
 13 Ru    0.00197   -0.06979    0.02012
 14 Ru    0.00035    0.00239   -0.01627
 15 O    -0.01032    0.00300    0.00523
 16 O     0.00963    0.00281    0.00469
 17 O    -0.02221   -0.03954    0.17133
 18 O    -0.00019    0.00487   -0.00142
 19 Ru   -0.00202    0.02194    0.05097
 20 Ru    0.07635    0.13610   -0.34730
 21 O    -0.10366    0.13687    0.11917
 22 O     0.10242    0.14490    0.13730
 23 O     0.01472   -0.00937   -0.03759
 24 O     0.00005   -0.00163    1.97108
 25 Ru   -0.00024    0.02005   -2.39682
 26 Ru   -0.00001    0.00178    1.52121
 27 O    -1.21500   -0.00255   -0.59456
 28 O     1.21507   -0.00254   -0.59455
 29 O     0.00016    0.00536   -0.25306
 30 O     0.00001    0.00189    0.36244
 31 Ru    0.00010    0.01458   -0.15689
 32 Ru   -0.00046   -0.04941    0.19086
 33 O    -0.84884   -0.00185    0.01582
 34 O     0.84881   -0.00190    0.01567
 35 O    -0.00059   -0.01620   -0.13041
 36 O     0.00063   -0.01704    0.01479
 37 Ru    0.00164    0.08266    0.00562
 38 Ru    0.00101   -0.00641   -0.01397
 39 O    -0.00307    0.00680   -0.00419
 40 O     0.00239    0.00698   -0.00464
 41 O    -0.00092    0.00001    0.02550
 42 O     0.00005    0.01130   -0.00604
 43 Ru   -0.00434   -0.03143   -0.03122
 44 Ru    0.00321    0.06681   -0.02593
 45 O    -0.06977   -0.08881    0.01983
 46 O     0.07793   -0.11138    0.06352
 47 O    -0.00007   -0.00413    0.03798
 48 O     0.00006    0.02113    1.98934
 49 Ru    0.00012   -0.01447   -2.38946
 50 Ru   -0.00000    0.00729    1.49694
 51 O    -1.21438    0.00198   -0.59361
 52 O     1.21437    0.00198   -0.59363
 53 O     0.00015    0.01316   -0.21152
 54 O     0.00001    0.01309    0.37070
 55 Ru   -0.00034   -0.01384   -0.17072
 56 Ru   -0.00037    0.06706    0.17491
 57 O    -0.86544   -0.00370    0.03977
 58 O     0.86593   -0.00369    0.03993
 59 O    -0.00057    0.02404   -0.10927
 60 O     0.00057    0.01781   -0.02511
 61 Ru   -0.00083   -0.00962    0.00138
 62 Ru    0.00115   -0.00773   -0.01035
 63 O    -0.00498    0.00118   -0.00288
 64 O     0.00521    0.00123   -0.00280
 65 O    -0.00018    0.00116    0.03103
 66 O     0.00087    0.00975    0.00343
 67 Ru    0.00047    0.02147   -0.01019
 68 Ru    0.00098   -0.01257    0.02689
 69 O     0.01566   -0.00787   -0.00793
 70 O    -0.01689   -0.00795   -0.00722
 71 O    -0.00011   -0.00776   -0.00386
 72 N    -0.12184   -0.20049   -0.18300
 73 O     0.02389   -0.17435   -0.19466
 74 N     0.06704    0.09022    0.12038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.282911    1.861048   23.359949    ( 0.0000,  0.0000,  0.0000)
  73 O      3.098149    3.132588   25.303766    ( 0.0000,  0.0000,  0.0000)
  74 N      3.183829    2.485688   24.307584    ( 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  16:52:44  -3.44   +inf  -533.537841    3      1      
iter:   2  16:56:07  -3.21  -2.82  -535.603378    3      1      
iter:   3  16:59:29  -3.45  -1.91  -533.494588    3      1      
iter:   4  17:02:50  -4.23  -3.51  -533.493323    3      1      
iter:   5  17:06:06  -4.81  -3.69  -533.491752    3      1      
iter:   6  17:09:28  -5.07  -4.08  -533.492041    3      1      
iter:   7  17:12:51  -5.20  -4.11  -533.491891    2      1      
iter:   8  17:16:14  -5.84  -4.29  -533.490753    2      1      
iter:   9  17:19:38  -6.02  -3.87  -533.492109    2      1      
iter:  10  17:23:02  -6.42  -4.13  -533.491603    2      1      
iter:  11  17:26:25  -6.30  -4.49  -533.491392    2      1      
iter:  12  17:29:48  -6.51  -4.27  -533.491413    2      1      
iter:  13  17:33:11  -6.77  -4.74  -533.491353    2      1      
iter:  14  17:36:35  -7.09  -4.69  -533.491263    2      1      
iter:  15  17:39:59  -6.83  -4.54  -533.492983    2      1      
iter:  16  17:43:14  -6.75  -3.84  -533.491465    2      1      
iter:  17  17:46:38  -7.27  -5.08  -533.491474    2      1      
iter:  18  17:50:01  -7.53  -4.95  -533.491475    2      1      

Converged after 18 iterations.

Dipole moment: (-54.121425, -38.507693, 0.533204) |e|*Ang

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

Kinetic:       +332.220402
Potential:     -497.416398
External:        +0.000000
XC:            -384.014802
Entropy (-ST):   -1.823962
Local:          +16.631304
--------------------------
Free energy:   -534.403456
Extrapolated:  -533.491475

Fermi level: -5.36131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37807    0.12040
  0   343     -5.34963    0.10463
  0   344     -5.34870    0.10411
  0   345     -5.34647    0.10288

  1   342     -5.47886    0.33962
  1   343     -5.39110    0.25508
  1   344     -5.36889    0.23064
  1   345     -5.33683    0.19515



Forces in eV/Ang:
  0 O     0.00004   -0.01854    1.99388
  1 Ru   -0.00023   -0.00555   -2.36618
  2 Ru    0.00001   -0.00923    1.49629
  3 O    -1.15867    0.00073   -0.56827
  4 O     1.15873    0.00072   -0.56827
  5 O     0.00018   -0.01805   -0.18079
  6 O    -0.00007   -0.01562    0.36992
  7 Ru    0.00008    0.00083   -0.12736
  8 Ru   -0.00056   -0.02298    0.16838
  9 O    -0.78772    0.00231    0.06572
 10 O     0.78769    0.00234    0.06561
 11 O    -0.00028   -0.01347   -0.09030
 12 O     0.00059   -0.00015    0.01990
 13 Ru    0.00196   -0.07061    0.02080
 14 Ru    0.00034    0.00257   -0.01556
 15 O    -0.01038    0.00303    0.00557
 16 O     0.00970    0.00284    0.00503
 17 O    -0.02210   -0.03902    0.17337
 18 O    -0.00022    0.00516   -0.00192
 19 Ru   -0.00230    0.02195    0.05219
 20 Ru    0.07671    0.13527   -0.35984
 21 O    -0.10476    0.13842    0.12002
 22 O     0.10354    0.14605    0.13765
 23 O     0.01420   -0.00880   -0.03894
 24 O     0.00005   -0.00178    1.97201
 25 Ru   -0.00024    0.01981   -2.39573
 26 Ru   -0.00001    0.00158    1.52121
 27 O    -1.21480   -0.00266   -0.59466
 28 O     1.21486   -0.00265   -0.59466
 29 O     0.00016    0.00524   -0.25339
 30 O     0.00001    0.00181    0.36233
 31 Ru    0.00009    0.01452   -0.15721
 32 Ru   -0.00046   -0.04960    0.19069
 33 O    -0.84875   -0.00188    0.01546
 34 O     0.84872   -0.00193    0.01532
 35 O    -0.00059   -0.01626   -0.13102
 36 O     0.00062   -0.01722    0.01438
 37 Ru    0.00163    0.08373    0.00619
 38 Ru    0.00100   -0.00647   -0.01305
 39 O    -0.00314    0.00690   -0.00374
 40 O     0.00246    0.00707   -0.00420
 41 O    -0.00093   -0.00008    0.02612
 42 O     0.00006    0.01112   -0.00647
 43 Ru   -0.00465   -0.03122   -0.02892
 44 Ru    0.00324    0.06753   -0.02824
 45 O    -0.07146   -0.09064    0.02201
 46 O     0.07953   -0.11265    0.06509
 47 O    -0.00011   -0.00393    0.03864
 48 O     0.00006    0.02133    1.99022
 49 Ru    0.00012   -0.01446   -2.38815
 50 Ru   -0.00000    0.00752    1.49689
 51 O    -1.21421    0.00197   -0.59374
 52 O     1.21419    0.00197   -0.59376
 53 O     0.00015    0.01330   -0.21184
 54 O     0.00001    0.01317    0.37055
 55 Ru   -0.00033   -0.01392   -0.17093
 56 Ru   -0.00037    0.06717    0.17468
 57 O    -0.86532   -0.00376    0.03949
 58 O     0.86580   -0.00374    0.03965
 59 O    -0.00057    0.02399   -0.10989
 60 O     0.00056    0.01807   -0.02553
 61 Ru   -0.00082   -0.00989    0.00183
 62 Ru    0.00114   -0.00783   -0.00966
 63 O    -0.00504    0.00107   -0.00254
 64 O     0.00527    0.00112   -0.00246
 65 O    -0.00019    0.00112    0.03162
 66 O     0.00088    0.00961    0.00306
 67 Ru    0.00041    0.02116   -0.00692
 68 Ru    0.00099   -0.01365    0.02453
 69 O     0.01578   -0.00814   -0.00760
 70 O    -0.01698   -0.00822   -0.00691
 71 O    -0.00015   -0.00849   -0.00391
 72 N    -0.11130   -0.18067   -0.16329
 73 O     0.01564   -0.16303   -0.17970
 74 N     0.08958    0.08998    0.09901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.282866    1.862640   23.364960    ( 0.0000,  0.0000,  0.0000)
  73 O      3.097713    3.141388   25.302807    ( 0.0000,  0.0000,  0.0000)
  74 N      3.182941    2.491795   24.311469    ( 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  18:33:18  -3.42   +inf  -533.490939    3      1      
iter:   2  18:36:42  -3.88  -3.21  -533.756200    3      1      
iter:   3  18:40:07  -4.08  -2.41  -533.492640    3      1      
iter:   4  18:43:31  -4.63  -3.16  -533.490028    3      1      
iter:   5  18:46:51  -5.31  -4.14  -533.490100    2      1      
iter:   6  18:50:11  -5.36  -4.36  -533.489886    2      1      
iter:   7  18:53:35  -5.37  -4.31  -533.489796    2      1      
iter:   8  18:56:59  -6.04  -4.53  -533.490074    2      1      
iter:   9  19:00:21  -6.42  -4.40  -533.489293    2      1      
iter:  10  19:03:46  -6.61  -4.05  -533.489830    2      1      
iter:  11  19:07:10  -6.75  -4.44  -533.490018    2      1      
iter:  12  19:10:33  -6.97  -4.51  -533.489812    2      1      
iter:  13  19:13:57  -6.99  -4.72  -533.489817    2      1      
iter:  14  19:17:22  -7.23  -4.77  -533.489989    2      1      
iter:  15  19:20:42  -7.63  -4.85  -533.489761    2      1      

Converged after 15 iterations.

Dipole moment: (-54.121864, -38.505908, 0.539156) |e|*Ang

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

Kinetic:       +332.253346
Potential:     -497.440631
External:        +0.000000
XC:            -384.023036
Entropy (-ST):   -1.824261
Local:          +16.632689
--------------------------
Free energy:   -534.401892
Extrapolated:  -533.489761

Fermi level: -5.35650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.37322    0.12038
  0   343     -5.34469    0.10456
  0   344     -5.34428    0.10433
  0   345     -5.34149    0.10279

  1   342     -5.47421    0.33974
  1   343     -5.38597    0.25473
  1   344     -5.36406    0.23062
  1   345     -5.33173    0.19484



Forces in eV/Ang:
  0 O     0.00004   -0.01840    1.99200
  1 Ru   -0.00023   -0.00543   -2.36813
  2 Ru    0.00001   -0.00912    1.49678
  3 O    -1.15893    0.00084   -0.56862
  4 O     1.15899    0.00083   -0.56862
  5 O     0.00018   -0.01795   -0.18027
  6 O    -0.00007   -0.01559    0.36966
  7 Ru    0.00008    0.00093   -0.12843
  8 Ru   -0.00055   -0.02291    0.16724
  9 O    -0.78778    0.00237    0.06579
 10 O     0.78776    0.00241    0.06568
 11 O    -0.00028   -0.01345   -0.09015
 12 O     0.00059   -0.00016    0.01980
 13 Ru    0.00192   -0.07150    0.01999
 14 Ru    0.00032    0.00258   -0.01628
 15 O    -0.01029    0.00303    0.00555
 16 O     0.00962    0.00286    0.00502
 17 O    -0.02168   -0.03918    0.17441
 18 O    -0.00023    0.00506   -0.00201
 19 Ru   -0.00236    0.02246    0.04817
 20 Ru    0.07502    0.13648   -0.36870
 21 O    -0.10566    0.14015    0.12011
 22 O     0.10443    0.14756    0.13740
 23 O     0.01424   -0.00874   -0.04064
 24 O     0.00005   -0.00196    1.97014
 25 Ru   -0.00024    0.01979   -2.39783
 26 Ru   -0.00001    0.00143    1.52172
 27 O    -1.21503   -0.00270   -0.59500
 28 O     1.21510   -0.00269   -0.59499
 29 O     0.00016    0.00512   -0.25292
 30 O     0.00001    0.00174    0.36204
 31 Ru    0.00009    0.01449   -0.15833
 32 Ru   -0.00045   -0.04971    0.18959
 33 O    -0.84881   -0.00191    0.01551
 34 O     0.84878   -0.00196    0.01537
 35 O    -0.00058   -0.01630   -0.13095
 36 O     0.00062   -0.01747    0.01375
 37 Ru    0.00159    0.08467    0.00528
 38 Ru    0.00098   -0.00653   -0.01375
 39 O    -0.00303    0.00689   -0.00377
 40 O     0.00238    0.00705   -0.00422
 41 O    -0.00092    0.00002    0.02493
 42 O     0.00006    0.01089   -0.00657
 43 Ru   -0.00487   -0.03229   -0.03391
 44 Ru    0.00335    0.06707   -0.02761
 45 O    -0.07283   -0.09270    0.02275
 46 O     0.08079   -0.11430    0.06536
 47 O    -0.00004   -0.00395    0.03868
 48 O     0.00006    0.02136    1.98839
 49 Ru    0.00011   -0.01456   -2.39005
 50 Ru   -0.00001    0.00756    1.49739
 51 O    -1.21448    0.00189   -0.59410
 52 O     1.21446    0.00189   -0.59412
 53 O     0.00014    0.01329   -0.21131
 54 O     0.00001    0.01320    0.37033
 55 Ru   -0.00033   -0.01399   -0.17202
 56 Ru   -0.00036    0.06722    0.17360
 57 O    -0.86540   -0.00379    0.03960
 58 O     0.86587   -0.00378    0.03976
 59 O    -0.00057    0.02401   -0.10980
 60 O     0.00056    0.01834   -0.02611
 61 Ru   -0.00079   -0.00987    0.00070
 62 Ru    0.00113   -0.00779   -0.01035
 63 O    -0.00496    0.00107   -0.00259
 64 O     0.00519    0.00111   -0.00250
 65 O    -0.00017    0.00109    0.03062
 66 O     0.00088    0.00993    0.00305
 67 Ru    0.00035    0.02161   -0.01306
 68 Ru    0.00100   -0.01363    0.02557
 69 O     0.01631   -0.00812   -0.00795
 70 O    -0.01752   -0.00820   -0.00725
 71 O    -0.00012   -0.00851   -0.00460
 72 N    -0.14677   -0.08321   -0.00008
 73 O    -0.00676   -0.04471    0.01249
 74 N     0.14055   -0.11413   -0.20230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.282729    1.864174   23.370048    ( 0.0000,  0.0000,  0.0000)
  73 O      3.096998    3.150423   25.301891    ( 0.0000,  0.0000,  0.0000)
  74 N      3.182524    2.497744   24.315111    ( 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  19:54:34  -3.39   +inf  -533.630710    3      1      
iter:   2  19:57:58  -2.70  -2.55  -540.958136    3      1      
iter:   3  20:01:21  -2.98  -1.66  -533.495600    3      1      
iter:   4  20:04:45  -3.76  -3.15  -533.491675    3      1      
iter:   5  20:08:08  -4.41  -3.37  -533.487878    3      1      
iter:   6  20:11:32  -4.82  -3.65  -533.488378    2      1      
iter:   7  20:14:49  -5.07  -4.00  -533.488517    2      1      
iter:   8  20:18:12  -5.38  -4.20  -533.487728    2      1      
iter:   9  20:21:35  -5.57  -4.31  -533.488692    2      1      
iter:  10  20:24:58  -6.01  -3.96  -533.487518    2      1      
iter:  11  20:28:20  -6.30  -4.19  -533.487551    2      1      
iter:  12  20:31:43  -6.65  -4.43  -533.487602    2      1      
iter:  13  20:35:05  -6.84  -4.49  -533.487554    2      1      
iter:  14  20:38:24  -7.03  -4.56  -533.487641    2      1      
iter:  15  20:41:48  -7.00  -4.76  -533.488059    2      1      
iter:  16  20:45:10  -7.41  -4.40  -533.487621    2      1      

Converged after 16 iterations.

Dipole moment: (-54.122233, -38.504155, 0.543207) |e|*Ang

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

Kinetic:       +332.275293
Potential:     -497.453850
External:        +0.000000
XC:            -384.029177
Entropy (-ST):   -1.824225
Local:          +16.632225
--------------------------
Free energy:   -534.399734
Extrapolated:  -533.487621

Fermi level: -5.35270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36930    0.12031
  0   343     -5.34093    0.10458
  0   344     -5.34060    0.10440
  0   345     -5.33769    0.10279

  1   342     -5.47042    0.33975
  1   343     -5.38223    0.25480
  1   344     -5.36025    0.23061
  1   345     -5.32799    0.19491



Forces in eV/Ang:
  0 O     0.00004   -0.01828    1.99283
  1 Ru   -0.00022   -0.00511   -2.36741
  2 Ru    0.00001   -0.00889    1.49790
  3 O    -1.15937    0.00087   -0.56842
  4 O     1.15943    0.00086   -0.56842
  5 O     0.00017   -0.01789   -0.18093
  6 O    -0.00007   -0.01557    0.36940
  7 Ru    0.00007    0.00111   -0.12811
  8 Ru   -0.00054   -0.02282    0.16708
  9 O    -0.78784    0.00234    0.06532
 10 O     0.78782    0.00237    0.06521
 11 O    -0.00029   -0.01349   -0.09021
 12 O     0.00058   -0.00015    0.02009
 13 Ru    0.00188   -0.07211    0.02108
 14 Ru    0.00033    0.00262   -0.01624
 15 O    -0.01070    0.00301    0.00536
 16 O     0.01005    0.00284    0.00483
 17 O    -0.02127   -0.03920    0.17593
 18 O    -0.00022    0.00512   -0.00146
 19 Ru   -0.00241    0.02306    0.05019
 20 Ru    0.07379    0.13666   -0.37675
 21 O    -0.10713    0.14193    0.12123
 22 O     0.10588    0.14913    0.13817
 23 O     0.01416   -0.00867   -0.04064
 24 O     0.00005   -0.00217    1.97107
 25 Ru   -0.00024    0.01965   -2.39739
 26 Ru   -0.00001    0.00109    1.52279
 27 O    -1.21546   -0.00273   -0.59479
 28 O     1.21553   -0.00272   -0.59479
 29 O     0.00015    0.00503   -0.25355
 30 O     0.00001    0.00177    0.36181
 31 Ru    0.00009    0.01440   -0.15794
 32 Ru   -0.00044   -0.04990    0.18945
 33 O    -0.84887   -0.00191    0.01498
 34 O     0.84884   -0.00195    0.01484
 35 O    -0.00058   -0.01626   -0.13113
 36 O     0.00062   -0.01773    0.01355
 37 Ru    0.00156    0.08544    0.00642
 38 Ru    0.00097   -0.00666   -0.01363
 39 O    -0.00343    0.00689   -0.00401
 40 O     0.00279    0.00705   -0.00447
 41 O    -0.00092    0.00017    0.02525
 42 O     0.00006    0.01066   -0.00594
 43 Ru   -0.00500   -0.03310   -0.03227
 44 Ru    0.00339    0.06704   -0.02819
 45 O    -0.07468   -0.09489    0.02409
 46 O     0.08251   -0.11610    0.06615
 47 O    -0.00002   -0.00402    0.04062
 48 O     0.00006    0.02146    1.98947
 49 Ru    0.00011   -0.01475   -2.38911
 50 Ru   -0.00001    0.00767    1.49843
 51 O    -1.21492    0.00190   -0.59392
 52 O     1.21490    0.00190   -0.59394
 53 O     0.00014    0.01335   -0.21204
 54 O     0.00001    0.01315    0.37019
 55 Ru   -0.00032   -0.01408   -0.17159
 56 Ru   -0.00035    0.06732    0.17354
 57 O    -0.86542   -0.00375    0.03910
 58 O     0.86588   -0.00374    0.03925
 59 O    -0.00056    0.02402   -0.10988
 60 O     0.00056    0.01862   -0.02632
 61 Ru   -0.00078   -0.00999    0.00204
 62 Ru    0.00112   -0.00771   -0.01031
 63 O    -0.00537    0.00109   -0.00289
 64 O     0.00559    0.00114   -0.00280
 65 O    -0.00017    0.00103    0.03100
 66 O     0.00088    0.01009    0.00361
 67 Ru    0.00030    0.02174   -0.01248
 68 Ru    0.00098   -0.01378    0.02563
 69 O     0.01644   -0.00812   -0.00867
 70 O    -0.01762   -0.00819   -0.00799
 71 O    -0.00011   -0.00852   -0.00344
 72 N    -0.17509   -0.03403    0.07719
 73 O    -0.01549    0.01905    0.12060
 74 N     0.14417   -0.25516   -0.42150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.281321    1.865145   23.375107    ( 0.0000,  0.0000,  0.0000)
  73 O      3.096039    3.160007   25.301042    ( 0.0000,  0.0000,  0.0000)
  74 N      3.182650    2.503183   24.319109    ( 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  -3.38   +inf  -533.570208    3      1      
iter:   2  21:19:34  -2.93  -2.67  -537.685398    3      1      
iter:   3  21:22:57  -3.14  -1.77  -533.488402    3      1      
iter:   4  21:26:12  -4.00  -3.60  -533.486081    3      1      
iter:   5  21:29:36  -4.50  -3.77  -533.485394    3      1      
iter:   6  21:32:59  -4.93  -3.80  -533.485684    3      1      
iter:   7  21:36:22  -5.16  -4.19  -533.485901    3      1      
iter:   8  21:39:45  -5.78  -4.07  -533.484240    2      1      
iter:   9  21:43:10  -5.63  -3.67  -533.486072    2      1      
iter:  10  21:46:34  -5.97  -3.95  -533.485149    2      1      
iter:  11  21:49:58  -6.17  -4.48  -533.484778    2      1      
iter:  12  21:53:22  -6.69  -4.34  -533.484986    2      1      
iter:  13  21:56:39  -6.80  -4.47  -533.484852    2      1      
iter:  14  22:00:03  -7.09  -4.50  -533.484879    2      1      
iter:  15  22:03:28  -7.07  -4.65  -533.485274    2      1      
iter:  16  22:06:53  -7.54  -4.50  -533.484933    2      1      

Converged after 16 iterations.

Dipole moment: (-54.122410, -38.502666, 0.546288) |e|*Ang

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

Kinetic:       +332.241821
Potential:     -497.427898
External:        +0.000000
XC:            -384.018519
Entropy (-ST):   -1.824254
Local:          +16.631789
--------------------------
Free energy:   -534.397060
Extrapolated:  -533.484933

Fermi level: -5.34987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36645    0.12030
  0   343     -5.33808    0.10457
  0   344     -5.33784    0.10444
  0   345     -5.33485    0.10278

  1   342     -5.46758    0.33974
  1   343     -5.37947    0.25487
  1   344     -5.35744    0.23062
  1   345     -5.32513    0.19487



Forces in eV/Ang:
  0 O     0.00004   -0.01862    1.99295
  1 Ru   -0.00022   -0.00593   -2.36656
  2 Ru    0.00000   -0.00936    1.49761
  3 O    -1.15925    0.00059   -0.56824
  4 O     1.15931    0.00058   -0.56824
  5 O     0.00017   -0.01816   -0.18064
  6 O    -0.00006   -0.01566    0.36993
  7 Ru    0.00007    0.00054   -0.12748
  8 Ru   -0.00052   -0.02303    0.16779
  9 O    -0.78782    0.00226    0.06561
 10 O     0.78780    0.00228    0.06550
 11 O    -0.00029   -0.01350   -0.09002
 12 O     0.00057   -0.00020    0.02016
 13 Ru    0.00182   -0.07336    0.02079
 14 Ru    0.00032    0.00252   -0.01672
 15 O    -0.01069    0.00288    0.00536
 16 O     0.01006    0.00272    0.00483
 17 O    -0.02065   -0.03893    0.17656
 18 O    -0.00022    0.00504   -0.00153
 19 Ru   -0.00259    0.02309    0.05084
 20 Ru    0.07242    0.13663   -0.38300
 21 O    -0.10819    0.14368    0.12267
 22 O     0.10690    0.15033    0.13882
 23 O     0.01352   -0.00860   -0.04152
 24 O     0.00005   -0.00148    1.97106
 25 Ru   -0.00023    0.02006   -2.39594
 26 Ru   -0.00001    0.00196    1.52265
 27 O    -1.21538   -0.00258   -0.59466
 28 O     1.21545   -0.00257   -0.59466
 29 O     0.00015    0.00560   -0.25329
 30 O     0.00001    0.00193    0.36210
 31 Ru    0.00009    0.01470   -0.15724
 32 Ru   -0.00043   -0.04951    0.19015
 33 O    -0.84885   -0.00184    0.01531
 34 O     0.84883   -0.00189    0.01517
 35 O    -0.00058   -0.01621   -0.13095
 36 O     0.00061   -0.01773    0.01314
 37 Ru    0.00153    0.08644    0.00622
 38 Ru    0.00096   -0.00639   -0.01397
 39 O    -0.00339    0.00700   -0.00401
 40 O     0.00277    0.00716   -0.00446
 41 O    -0.00092    0.00038    0.02546
 42 O     0.00006    0.01086   -0.00597
 43 Ru   -0.00528   -0.03362   -0.03184
 44 Ru    0.00342    0.06703   -0.02663
 45 O    -0.07636   -0.09724    0.02658
 46 O     0.08388   -0.11750    0.06723
 47 O    -0.00006   -0.00379    0.04145
 48 O     0.00005    0.02112    1.98925
 49 Ru    0.00011   -0.01431   -2.38879
 50 Ru   -0.00001    0.00725    1.49841
 51 O    -1.21477    0.00204   -0.59371
 52 O     1.21476    0.00204   -0.59373
 53 O     0.00014    0.01305   -0.21180
 54 O     0.00001    0.01309    0.37026
 55 Ru   -0.00031   -0.01382   -0.17104
 56 Ru   -0.00034    0.06713    0.17406
 57 O    -0.86539   -0.00372    0.03931
 58 O     0.86584   -0.00371    0.03946
 59 O    -0.00056    0.02397   -0.10976
 60 O     0.00056    0.01873   -0.02675
 61 Ru   -0.00075   -0.00988    0.00176
 62 Ru    0.00110   -0.00789   -0.01062
 63 O    -0.00539    0.00110   -0.00292
 64 O     0.00562    0.00115   -0.00284
 65 O    -0.00016    0.00092    0.03129
 66 O     0.00088    0.01000    0.00366
 67 Ru    0.00021    0.02210   -0.01270
 68 Ru    0.00096   -0.01422    0.02657
 69 O     0.01693   -0.00811   -0.00886
 70 O    -0.01807   -0.00818   -0.00820
 71 O    -0.00013   -0.00878   -0.00347
 72 N    -0.16103    0.03648    0.17114
 73 O    -0.01520    0.05921    0.22278
 74 N     0.13341   -0.40318   -0.66293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.280227    1.866336   23.380118    ( 0.0000,  0.0000,  0.0000)
  73 O      3.094953    3.169632   25.300207    ( 0.0000,  0.0000,  0.0000)
  74 N      3.182804    2.508595   24.322994    ( 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  -3.38   +inf  -533.558787    3      1      
iter:   2  22:53:36  -2.97  -2.69  -537.305033    3      1      
iter:   3  22:56:59  -3.19  -1.79  -533.486531    3      1      
iter:   4  23:00:23  -3.96  -3.27  -533.483615    3      1      
iter:   5  23:03:47  -4.58  -3.64  -533.481951    3      1      
iter:   6  23:07:10  -4.95  -3.92  -533.482350    2      1      
iter:   7  23:10:34  -5.16  -4.20  -533.482611    3      1      
iter:   8  23:13:56  -5.73  -4.05  -533.480986    2      1      
iter:   9  23:17:20  -5.69  -3.76  -533.482627    2      1      
iter:  10  23:20:36  -6.12  -3.99  -533.482139    2      1      
iter:  11  23:24:00  -6.24  -4.24  -533.481542    2      1      
iter:  12  23:27:23  -6.36  -4.18  -533.481917    2      1      
iter:  13  23:30:45  -6.69  -4.53  -533.481658    2      1      
iter:  14  23:34:08  -6.80  -4.75  -533.481499    2      1      
iter:  15  23:37:32  -6.95  -4.52  -533.482523    2      1      
iter:  16  23:40:55  -6.87  -4.05  -533.481651    2      1      
iter:  17  23:44:16  -7.33  -4.87  -533.481655    2      1      
iter:  18  23:47:34  -7.49  -4.82  -533.481749    2      1      

Converged after 18 iterations.

Dipole moment: (-54.122515, -38.500869, 0.548870) |e|*Ang

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

Kinetic:       +332.206620
Potential:     -497.397649
External:        +0.000000
XC:            -384.009682
Entropy (-ST):   -1.823953
Local:          +16.630938
--------------------------
Free energy:   -534.393726
Extrapolated:  -533.481749

Fermi level: -5.34728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36369    0.12020
  0   343     -5.33563    0.10464
  0   344     -5.33524    0.10443
  0   345     -5.33251    0.10292

  1   342     -5.46491    0.33968
  1   343     -5.37715    0.25517
  1   344     -5.35481    0.23058
  1   345     -5.32287    0.19524



Forces in eV/Ang:
  0 O     0.00004   -0.01864    1.99369
  1 Ru   -0.00021   -0.00602   -2.36515
  2 Ru    0.00000   -0.00936    1.49667
  3 O    -1.15879    0.00054   -0.56816
  4 O     1.15885    0.00053   -0.56816
  5 O     0.00016   -0.01817   -0.18075
  6 O    -0.00006   -0.01567    0.37027
  7 Ru    0.00007    0.00050   -0.12720
  8 Ru   -0.00051   -0.02304    0.16826
  9 O    -0.78776    0.00225    0.06596
 10 O     0.78774    0.00228    0.06586
 11 O    -0.00029   -0.01349   -0.09006
 12 O     0.00056   -0.00020    0.02071
 13 Ru    0.00177   -0.07414    0.02225
 14 Ru    0.00033    0.00250   -0.01543
 15 O    -0.01069    0.00288    0.00603
 16 O     0.01008    0.00272    0.00550
 17 O    -0.02007   -0.03858    0.17856
 18 O    -0.00021    0.00501   -0.00185
 19 Ru   -0.00250    0.02348    0.05519
 20 Ru    0.07054    0.13607   -0.39289
 21 O    -0.10962    0.14512    0.12449
 22 O     0.10826    0.15156    0.14033
 23 O     0.01359   -0.00842   -0.04291
 24 O     0.00005   -0.00141    1.97180
 25 Ru   -0.00023    0.02015   -2.39459
 26 Ru   -0.00001    0.00208    1.52177
 27 O    -1.21492   -0.00251   -0.59458
 28 O     1.21498   -0.00250   -0.59458
 29 O     0.00015    0.00573   -0.25350
 30 O     0.00001    0.00194    0.36237
 31 Ru    0.00009    0.01475   -0.15698
 32 Ru   -0.00041   -0.04954    0.19062
 33 O    -0.84878   -0.00184    0.01569
 34 O     0.84875   -0.00188    0.01556
 35 O    -0.00057   -0.01623   -0.13104
 36 O     0.00060   -0.01782    0.01317
 37 Ru    0.00151    0.08713    0.00763
 38 Ru    0.00095   -0.00643   -0.01282
 39 O    -0.00338    0.00700   -0.00331
 40 O     0.00277    0.00715   -0.00377
 41 O    -0.00092    0.00038    0.02669
 42 O     0.00006    0.01065   -0.00628
 43 Ru   -0.00521   -0.03428   -0.02744
 44 Ru    0.00340    0.06692   -0.02761
 45 O    -0.07810   -0.09900    0.02908
 46 O     0.08536   -0.11878    0.06906
 47 O    -0.00000   -0.00373    0.04249
 48 O     0.00005    0.02105    1.98998
 49 Ru    0.00011   -0.01434   -2.38749
 50 Ru   -0.00001    0.00714    1.49750
 51 O    -1.21431    0.00203   -0.59361
 52 O     1.21430    0.00203   -0.59363
 53 O     0.00013    0.01293   -0.21200
 54 O     0.00001    0.01309    0.37052
 55 Ru   -0.00030   -0.01382   -0.17079
 56 Ru   -0.00033    0.06716    0.17452
 57 O    -0.86533   -0.00372    0.03963
 58 O     0.86577   -0.00371    0.03978
 59 O    -0.00056    0.02397   -0.10985
 60 O     0.00056    0.01891   -0.02666
 61 Ru   -0.00073   -0.00989    0.00302
 62 Ru    0.00109   -0.00783   -0.00947
 63 O    -0.00539    0.00111   -0.00230
 64 O     0.00561    0.00116   -0.00223
 65 O    -0.00015    0.00098    0.03265
 66 O     0.00087    0.01023    0.00335
 67 Ru    0.00019    0.02230   -0.00845
 68 Ru    0.00092   -0.01448    0.02561
 69 O     0.01698   -0.00815   -0.00782
 70 O    -0.01810   -0.00823   -0.00716
 71 O    -0.00010   -0.00902   -0.00317
 72 N    -0.13691    0.11384    0.25888
 73 O    -0.01458    0.12119    0.32237
 74 N     0.12591   -0.51981   -0.87820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.278362    1.867056   23.385104    ( 0.0000,  0.0000,  0.0000)
  73 O      3.093863    3.179461   25.299408    ( 0.0000,  0.0000,  0.0000)
  74 N      3.182915    2.513667   24.326945    ( 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  00:18:31  -3.38   +inf  -533.493506    3      1      
iter:   2  00:21:53  -3.33  -2.89  -534.953665    3      1      
iter:   3  00:25:10  -3.52  -2.03  -533.481228    3      1      
iter:   4  00:28:32  -4.26  -3.22  -533.480476    3      1      
iter:   5  00:31:56  -4.93  -3.65  -533.479648    3      1      
iter:   6  00:35:20  -5.21  -3.97  -533.478778    2      1      
iter:   7  00:38:44  -5.43  -4.19  -533.478423    3      1      
iter:   8  00:41:59  -5.74  -4.36  -533.478940    2      1      
iter:   9  00:45:22  -6.05  -4.10  -533.478157    2      1      
iter:  10  00:48:45  -6.26  -4.41  -533.478348    3      1      
iter:  11  00:52:08  -6.14  -4.56  -533.478501    2      1      
iter:  12  00:55:32  -6.65  -4.59  -533.478252    1      1      
iter:  13  00:58:54  -7.11  -4.59  -533.478250    2      1      
iter:  14  01:02:17  -7.23  -4.56  -533.478567    2      1      
iter:  15  01:05:40  -7.37  -4.48  -533.478259    2      1      
iter:  16  01:08:56  -7.39  -4.83  -533.478237    2      1      
iter:  17  01:12:20  -7.72  -4.74  -533.478366    2      1      

Converged after 17 iterations.

Dipole moment: (-54.122693, -38.498991, 0.551509) |e|*Ang

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

Kinetic:       +332.141611
Potential:     -497.347837
External:        +0.000000
XC:            -383.990736
Entropy (-ST):   -1.824012
Local:          +16.630601
--------------------------
Free energy:   -534.390372
Extrapolated:  -533.478366

Fermi level: -5.34500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.36129    0.12014
  0   343     -5.33334    0.10464
  0   344     -5.33311    0.10452
  0   345     -5.33015    0.10288

  1   342     -5.46265    0.33970
  1   343     -5.37488    0.25517
  1   344     -5.35253    0.23059
  1   345     -5.32051    0.19515



Forces in eV/Ang:
  0 O     0.00004   -0.01845    1.99305
  1 Ru   -0.00021   -0.00560   -2.36500
  2 Ru    0.00000   -0.00916    1.49626
  3 O    -1.15860    0.00071   -0.56812
  4 O     1.15865    0.00070   -0.56812
  5 O     0.00016   -0.01800   -0.18062
  6 O    -0.00006   -0.01562    0.37030
  7 Ru    0.00007    0.00081   -0.12672
  8 Ru   -0.00049   -0.02295    0.16879
  9 O    -0.78782    0.00235    0.06657
 10 O     0.78780    0.00237    0.06647
 11 O    -0.00029   -0.01346   -0.08990
 12 O     0.00056   -0.00018    0.02073
 13 Ru    0.00170   -0.07479    0.02147
 14 Ru    0.00033    0.00254   -0.01611
 15 O    -0.01061    0.00290    0.00631
 16 O     0.01003    0.00275    0.00578
 17 O    -0.01940   -0.03797    0.17965
 18 O    -0.00019    0.00498   -0.00208
 19 Ru   -0.00247    0.02408    0.05385
 20 Ru    0.06849    0.13512   -0.40117
 21 O    -0.11060    0.14684    0.12521
 22 O     0.10915    0.15294    0.14047
 23 O     0.01336   -0.00840   -0.04598
 24 O     0.00004   -0.00175    1.97124
 25 Ru   -0.00022    0.01994   -2.39467
 26 Ru   -0.00001    0.00164    1.52128
 27 O    -1.21471   -0.00260   -0.59452
 28 O     1.21477   -0.00259   -0.59451
 29 O     0.00014    0.00545   -0.25337
 30 O     0.00001    0.00185    0.36252
 31 Ru    0.00009    0.01459   -0.15662
 32 Ru   -0.00040   -0.04984    0.19129
 33 O    -0.84883   -0.00191    0.01629
 34 O     0.84881   -0.00195    0.01616
 35 O    -0.00057   -0.01631   -0.13088
 36 O     0.00060   -0.01807    0.01275
 37 Ru    0.00148    0.08757    0.00675
 38 Ru    0.00093   -0.00666   -0.01354
 39 O    -0.00328    0.00700   -0.00298
 40 O     0.00270    0.00714   -0.00344
 41 O    -0.00090    0.00042    0.02668
 42 O     0.00005    0.01023   -0.00641
 43 Ru   -0.00521   -0.03509   -0.02889
 44 Ru    0.00337    0.06664   -0.02705
 45 O    -0.07962   -0.10133    0.03093
 46 O     0.08648   -0.12033    0.06967
 47 O     0.00007   -0.00385    0.04083
 48 O     0.00005    0.02121    1.98954
 49 Ru    0.00011   -0.01454   -2.38706
 50 Ru   -0.00001    0.00738    1.49697
 51 O    -1.21413    0.00193   -0.59357
 52 O     1.21412    0.00193   -0.59359
 53 O     0.00013    0.01305   -0.21180
 54 O     0.00001    0.01313    0.37077
 55 Ru   -0.00029   -0.01396   -0.17033
 56 Ru   -0.00032    0.06739    0.17524
 57 O    -0.86538   -0.00376    0.04030
 58 O     0.86580   -0.00374    0.04045
 59 O    -0.00055    0.02403   -0.10970
 60 O     0.00056    0.01927   -0.02703
 61 Ru   -0.00070   -0.00990    0.00197
 62 Ru    0.00107   -0.00764   -0.01015
 63 O    -0.00531    0.00109   -0.00203
 64 O     0.00552    0.00114   -0.00195
 65 O    -0.00013    0.00099    0.03271
 66 O     0.00086    0.01067    0.00320
 67 Ru    0.00014    0.02245   -0.01129
 68 Ru    0.00089   -0.01456    0.02584
 69 O     0.01728   -0.00813   -0.00794
 70 O    -0.01836   -0.00823   -0.00729
 71 O    -0.00006   -0.00889   -0.00520
 72 N    -0.12710    0.21375    0.38764
 73 O    -0.01327    0.18366    0.39233
 74 N     0.13549   -0.63670   -1.07333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.276838    1.868328   23.390157    ( 0.0000,  0.0000,  0.0000)
  73 O      3.092592    3.189614   25.298265    ( 0.0000,  0.0000,  0.0000)
  74 N      3.183615    2.518851   24.330798    ( 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  01:46:24  -3.37   +inf  -533.476873    3      1      
iter:   2  01:49:47  -3.70  -3.13  -534.001599    3      1      
iter:   3  01:53:05  -3.95  -2.25  -533.475257    3      1      
iter:   4  01:56:29  -4.65  -3.74  -533.475900    3      1      
iter:   5  01:59:52  -4.96  -3.91  -533.475552    3      1      
iter:   6  02:03:15  -5.18  -3.89  -533.474909    2      1      
iter:   7  02:06:38  -5.60  -4.27  -533.475066    2      1      
iter:   8  02:10:02  -6.10  -4.42  -533.475597    2      1      
iter:   9  02:13:18  -6.14  -4.06  -533.474115    2      1      
iter:  10  02:16:41  -6.18  -3.86  -533.474760    2      1      
iter:  11  02:20:04  -6.55  -4.26  -533.474860    2      1      
iter:  12  02:23:27  -6.51  -4.40  -533.474866    2      1      
iter:  13  02:26:50  -6.95  -4.72  -533.474831    2      1      
iter:  14  02:30:13  -7.12  -4.63  -533.475142    2      1      
iter:  15  02:33:29  -7.38  -4.58  -533.474746    2      1      
iter:  16  02:36:52  -7.46  -4.55  -533.474958    2      1      

Converged after 16 iterations.

Dipole moment: (-54.122696, -38.497134, 0.553715) |e|*Ang

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

Kinetic:       +332.093192
Potential:     -497.306344
External:        +0.000000
XC:            -383.980430
Entropy (-ST):   -1.823999
Local:          +16.630623
--------------------------
Free energy:   -534.386958
Extrapolated:  -533.474958

Fermi level: -5.34296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.35921    0.12012
  0   343     -5.33145    0.10472
  0   344     -5.33107    0.10451
  0   345     -5.32794    0.10278

  1   342     -5.46056    0.33966
  1   343     -5.37288    0.25522
  1   344     -5.35044    0.23052
  1   345     -5.31836    0.19502



Forces in eV/Ang:
  0 O     0.00004   -0.01828    1.99309
  1 Ru   -0.00020   -0.00498   -2.36371
  2 Ru    0.00000   -0.00897    1.49724
  3 O    -1.15845    0.00100   -0.56781
  4 O     1.15851    0.00099   -0.56781
  5 O     0.00016   -0.01788   -0.17987
  6 O    -0.00006   -0.01558    0.37073
  7 Ru    0.00007    0.00117   -0.12709
  8 Ru   -0.00047   -0.02285    0.16856
  9 O    -0.78789    0.00249    0.06680
 10 O     0.78787    0.00251    0.06671
 11 O    -0.00029   -0.01346   -0.09006
 12 O     0.00054   -0.00013    0.02043
 13 Ru    0.00164   -0.07537    0.02105
 14 Ru    0.00032    0.00262   -0.01659
 15 O    -0.01065    0.00295    0.00596
 16 O     0.01008    0.00281    0.00544
 17 O    -0.01888   -0.03753    0.17942
 18 O    -0.00023    0.00499   -0.00253
 19 Ru   -0.00259    0.02462    0.05369
 20 Ru    0.06719    0.13398   -0.40785
 21 O    -0.11168    0.14883    0.12712
 22 O     0.11021    0.15439    0.14177
 23 O     0.01287   -0.00830   -0.04614
 24 O     0.00004   -0.00232    1.97125
 25 Ru   -0.00021    0.01952   -2.39364
 26 Ru   -0.00001    0.00108    1.52216
 27 O    -1.21454   -0.00280   -0.59419
 28 O     1.21460   -0.00279   -0.59418
 29 O     0.00014    0.00506   -0.25257
 30 O     0.00001    0.00165    0.36314
 31 Ru    0.00008    0.01436   -0.15703
 32 Ru   -0.00039   -0.05018    0.19126
 33 O    -0.84890   -0.00201    0.01647
 34 O     0.84888   -0.00205    0.01635
 35 O    -0.00056   -0.01636   -0.13100
 36 O     0.00059   -0.01831    0.01198
 37 Ru    0.00146    0.08804    0.00631
 38 Ru    0.00092   -0.00682   -0.01397
 39 O    -0.00331    0.00696   -0.00330
 40 O     0.00274    0.00711   -0.00376
 41 O    -0.00090    0.00053    0.02592
 42 O     0.00004    0.00996   -0.00679
 43 Ru   -0.00537   -0.03589   -0.02975
 44 Ru    0.00337    0.06659   -0.02672
 45 O    -0.08132   -0.10388    0.03391
 46 O     0.08795   -0.12201    0.07141
 47 O    -0.00006   -0.00426    0.04161
 48 O     0.00005    0.02156    1.98957
 49 Ru    0.00010   -0.01472   -2.38524
 50 Ru   -0.00001    0.00776    1.49781
 51 O    -1.21405    0.00184   -0.59332
 52 O     1.21404    0.00184   -0.59334
 53 O     0.00013    0.01328   -0.21096
 54 O     0.00001    0.01326    0.37152
 55 Ru   -0.00028   -0.01408   -0.17056
 56 Ru   -0.00031    0.06762    0.17525
 57 O    -0.86545   -0.00380    0.04062
 58 O     0.86587   -0.00379    0.04077
 59 O    -0.00055    0.02407   -0.10980
 60 O     0.00056    0.01957   -0.02777
 61 Ru   -0.00068   -0.00998    0.00154
 62 Ru    0.00106   -0.00755   -0.01059
 63 O    -0.00538    0.00106   -0.00233
 64 O     0.00560    0.00111   -0.00226
 65 O    -0.00013    0.00093    0.03202
 66 O     0.00086    0.01090    0.00283
 67 Ru    0.00007    0.02263   -0.01368
 68 Ru    0.00085   -0.01460    0.02723
 69 O     0.01769   -0.00812   -0.00797
 70 O    -0.01874   -0.00820   -0.00735
 71 O    -0.00011   -0.00850   -0.00471
 72 N    -0.13431    0.26816    0.50201
 73 O     0.00142    0.21312    0.48441
 74 N     0.11641   -0.76409   -1.23731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    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      3.274071    1.869025   23.395473    ( 0.0000,  0.0000,  0.0000)
  73 O      3.091508    3.199677   25.297366    ( 0.0000,  0.0000,  0.0000)
  74 N      3.184561    2.523014   24.334929    ( 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  -3.37   +inf  -533.473835    3      1      
iter:   2  03:22:04  -3.90  -3.24  -533.626080    3      1      
iter:   3  03:24:57  -4.13  -2.54  -533.476998    3      1      
iter:   4  03:27:49  -4.55  -3.07  -533.472466    3      1      
iter:   5  03:30:41  -4.74  -4.13  -533.472442    3      1      
iter:   6  03:33:34  -5.14  -3.92  -533.471643    2      1      
iter:   7  03:36:26  -5.74  -4.21  -533.472225    2      1      
iter:   8  03:39:18  -6.09  -4.19  -533.471610    2      1      
iter:   9  03:42:11  -6.04  -4.18  -533.471815    2      1      
iter:  10  03:45:04  -6.40  -4.43  -533.471810    2      1      
iter:  11  03:47:57  -6.48  -4.69  -533.471733    2      1      
iter:  12  03:50:50  -6.79  -4.65  -533.471618    2      1      
iter:  13  03:53:42  -7.08  -4.54  -533.472550    2      1      
iter:  14  03:56:35  -7.08  -4.08  -533.471814    2      1      
iter:  15  03:59:27  -7.31  -4.88  -533.471713    2      1      
iter:  16  04:02:20  -7.36  -4.74  -533.471787    2      1      
iter:  17  04:05:12  -7.85  -5.06  -533.471798    2      1      

Converged after 17 iterations.

Dipole moment: (-54.122581, -38.495929, 0.554769) |e|*Ang

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

Kinetic:       +332.081151
Potential:     -497.299827
External:        +0.000000
XC:            -383.970820
Entropy (-ST):   -1.823962
Local:          +16.629679
--------------------------
Free energy:   -534.383779
Extrapolated:  -533.471798

Fermi level: -5.34206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.35822    0.12007
  0   343     -5.33067    0.10479
  0   344     -5.33025    0.10456
  0   345     -5.32716    0.10285

  1   342     -5.45975    0.33973
  1   343     -5.37193    0.25517
  1   344     -5.34954    0.23053
  1   345     -5.31753    0.19510


