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

User:   hao@node058.cluster
Date:   Thu May 27 02:18:10 2021
Arch:   x86_64
Pid:    5751
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: 89.52 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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.225330    2.806879   23.945251    ( 0.0000,  0.0000,  0.0000)
  73 O      3.026312    3.599724   24.970796    ( 0.0000,  0.0000,  0.0000)
  74 N      3.236916    2.561775   25.733524    ( 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  02:23:07  +0.79   +inf  -643.643044    4      1      
iter:   2  02:26:54  -0.09  -1.01  -618.719925    37     1      
iter:   3  02:30:41  +0.15  -1.05  -1038.128357    30     1      
iter:   4  02:34:27  -0.34  -0.87  -632.246369    36     1      
iter:   5  02:38:13  -0.06  -1.07  -577.019433    38     1      
iter:   6  02:42:01  -0.62  -1.19  -531.136244    4      1      
iter:   7  02:45:44  -1.19  -1.47  -529.245359    3      1      
iter:   8  02:49:22  -1.66  -1.49  -529.031529    4      1      
iter:   9  02:53:01  -1.86  -1.50  -529.301891    34     1      
iter:  10  02:56:41  -1.92  -1.52  -528.749514    35     1      
iter:  11  03:00:21  -1.54  -1.54  -527.752720    4      1      
iter:  12  03:04:02  -1.60  -1.75  -530.841462    4      1      
iter:  13  03:07:41  -2.13  -1.72  -527.585548    3      1      
iter:  14  03:11:21  -2.19  -1.92  -528.995757    4      1      
iter:  15  03:15:00  -2.23  -1.90  -527.802789    3      1      
iter:  16  03:18:40  -2.48  -2.12  -527.373886    3      1      
iter:  17  03:22:17  -3.28  -2.29  -527.295772    3      1      
iter:  18  03:25:56  -3.43  -2.38  -527.299475    3      1      
iter:  19  03:29:34  -3.09  -2.44  -527.308969    3      1      
iter:  20  03:33:13  -3.11  -2.52  -527.777134    3      1      
iter:  21  03:36:52  -3.18  -2.24  -527.300678    3      1      
iter:  22  03:40:29  -3.66  -2.67  -527.289468    3      1      
iter:  23  03:44:07  -3.83  -2.68  -527.278193    3      1      
iter:  24  03:47:45  -3.75  -2.91  -527.278902    3      1      
iter:  25  03:51:24  -4.02  -3.05  -527.278165    2      1      
iter:  26  03:55:01  -4.37  -3.16  -527.294927    2      1      
iter:  27  03:58:37  -4.67  -3.05  -527.279008    3      1      
iter:  28  04:02:16  -4.61  -3.08  -527.277678    3      1      
iter:  29  04:05:53  -4.66  -3.14  -527.278750    3      1      
iter:  30  04:09:32  -4.85  -3.43  -527.278831    2      1      
iter:  31  04:13:11  -5.11  -3.49  -527.278385    2      1      
iter:  32  04:16:49  -5.21  -3.50  -527.282621    2      1      
iter:  33  04:20:28  -5.49  -3.51  -527.278664    3      1      
iter:  34  04:24:06  -5.84  -3.49  -527.278513    3      1      
iter:  35  04:27:45  -5.77  -3.63  -527.279891    2      1      
iter:  36  04:31:23  -5.83  -3.78  -527.280077    2      1      
iter:  37  04:35:00  -5.92  -3.83  -527.279219    2      1      
iter:  38  04:38:37  -5.98  -3.86  -527.280370    2      1      
iter:  39  04:42:15  -6.36  -3.81  -527.278771    2      1      
iter:  40  04:45:54  -6.23  -3.83  -527.279058    2      1      
iter:  41  04:49:33  -6.35  -3.96  -527.279385    2      1      
iter:  42  04:53:11  -6.39  -4.02  -527.279372    2      1      
iter:  43  04:56:48  -6.53  -4.02  -527.278775    2      1      
iter:  44  05:00:26  -6.53  -4.11  -527.279197    2      1      
iter:  45  05:04:03  -6.36  -4.08  -527.277713    2      1      
iter:  46  05:07:40  -6.24  -3.79  -527.278688    2      1      
iter:  47  05:11:16  -6.66  -4.29  -527.278844    2      1      
iter:  48  05:14:54  -6.94  -4.33  -527.278836    2      1      
iter:  49  05:18:21  -7.34  -4.40  -527.278632    2      1      
iter:  50  05:21:50  -7.65  -4.56  -527.278808    2      1      

Converged after 50 iterations.

Dipole moment: (-54.181481, -38.156427, 0.231542) |e|*Ang

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

Kinetic:       +325.122235
Potential:     -489.459520
External:        +0.000000
XC:            -378.564651
Entropy (-ST):   -1.848101
Local:          +16.547179
--------------------------
Free energy:   -528.202858
Extrapolated:  -527.278808

Fermi level: -5.62980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64145    0.11757
  0   343     -5.63032    0.11140
  0   344     -5.61817    0.10465
  0   345     -5.61516    0.10299

  1   342     -5.74870    0.34070
  1   343     -5.65927    0.25473
  1   344     -5.63663    0.22980
  1   345     -5.60560    0.19546



Forces in eV/Ang:
  0 O     0.00007   -0.01828    2.00451
  1 Ru   -0.00002   -0.00422   -2.37784
  2 Ru   -0.00006   -0.00910    1.48897
  3 O    -1.15753    0.00096   -0.57064
  4 O     1.15757    0.00099   -0.57066
  5 O    -0.00004   -0.01794   -0.17502
  6 O     0.00002   -0.01579    0.37258
  7 Ru    0.00004    0.00045   -0.12557
  8 Ru    0.00017   -0.02268    0.16204
  9 O    -0.78947    0.00282    0.06861
 10 O     0.78950    0.00272    0.06863
 11 O    -0.00043   -0.01330   -0.09127
 12 O     0.00024   -0.00234    0.04052
 13 Ru   -0.00116   -0.13268    0.04468
 14 Ru    0.00053    0.00237   -0.02215
 15 O    -0.01533    0.00196    0.01086
 16 O     0.01560    0.00219    0.01066
 17 O     0.00478   -0.03264    0.15708
 18 O     0.00045    0.00787   -0.01613
 19 Ru    0.00200    0.03700    0.17914
 20 Ru   -0.01731    0.11660   -1.23176
 21 O    -0.18261    0.24708    0.22755
 22 O     0.17971    0.24535    0.22788
 23 O     0.00208   -0.00850   -0.21014
 24 O    -0.00001   -0.00224    1.98416
 25 Ru   -0.00003    0.01846   -2.40761
 26 Ru   -0.00003    0.00141    1.51461
 27 O    -1.21360   -0.00278   -0.59697
 28 O     1.21365   -0.00279   -0.59699
 29 O    -0.00005    0.00791   -0.25100
 30 O     0.00002    0.00176    0.36438
 31 Ru    0.00015    0.01509   -0.15532
 32 Ru    0.00004   -0.05297    0.19044
 33 O    -0.85024   -0.00235    0.01814
 34 O     0.85017   -0.00231    0.01810
 35 O    -0.00037   -0.01701   -0.13405
 36 O     0.00091   -0.03156   -0.01537
 37 Ru   -0.00150    0.15107    0.02155
 38 Ru    0.00017   -0.00605   -0.01666
 39 O    -0.00700    0.00729    0.00138
 40 O     0.00735    0.00714    0.00100
 41 O    -0.00240    0.01738    0.06238
 42 O    -0.00042   -0.00632   -0.01694
 43 Ru   -0.00648   -0.03267    0.15290
 44 Ru    0.01358    0.01340    0.07793
 45 O    -0.17383   -0.25188    0.11684
 46 O     0.17029   -0.23962    0.12575
 47 O     0.00774    0.00655   -0.07139
 48 O    -0.00003    0.02148    2.00234
 49 Ru    0.00005   -0.01446   -2.39776
 50 Ru   -0.00004    0.00757    1.49036
 51 O    -1.21348    0.00186   -0.59628
 52 O     1.21348    0.00186   -0.59630
 53 O    -0.00003    0.01068   -0.20856
 54 O     0.00000    0.01333    0.37260
 55 Ru    0.00014   -0.01388   -0.16776
 56 Ru    0.00009    0.07014    0.17310
 57 O    -0.86547   -0.00365    0.04178
 58 O     0.86536   -0.00365    0.04186
 59 O    -0.00040    0.02431   -0.11366
 60 O     0.00084    0.03927   -0.05173
 61 Ru   -0.00003   -0.01822    0.01530
 62 Ru    0.00053   -0.00787   -0.01414
 63 O    -0.01223    0.00157   -0.00252
 64 O     0.01231    0.00160   -0.00235
 65 O     0.00009    0.00196    0.04853
 66 O     0.00050    0.02336   -0.01262
 67 Ru   -0.00397    0.00643    0.08110
 68 Ru   -0.00031   -0.07340    0.06322
 69 O     0.03195   -0.00398   -0.01852
 70 O    -0.03201   -0.00426   -0.01711
 71 O     0.00079   -0.01372   -0.06662
 72 N    -0.00281   -0.15136    0.19754
 73 O    -0.08784    0.19761    0.05888
 74 N     0.00690   -0.12612   -0.18981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.225519    2.805856   23.948264    ( 0.0000,  0.0000,  0.0000)
  73 O      3.024537    3.603639   24.971615    ( 0.0000,  0.0000,  0.0000)
  74 N      3.237001    2.561579   25.731105    ( 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  05:31:24  -3.71   +inf  -527.472528    3      1      
iter:   2  05:35:03  -2.35  -2.37  -542.067502    3      1      
iter:   3  05:38:41  -2.66  -1.54  -527.424205    4      1      
iter:   4  05:42:20  -3.25  -2.56  -527.315138    3      1      
iter:   5  05:45:59  -3.93  -2.95  -527.295280    3      1      
iter:   6  05:49:38  -4.23  -3.18  -527.282522    3      1      
iter:   7  05:53:17  -4.76  -3.86  -527.282209    3      1      
iter:   8  05:56:57  -5.09  -3.91  -527.281502    2      1      
iter:   9  06:00:35  -5.28  -3.93  -527.279490    2      1      
iter:  10  06:04:13  -5.68  -4.07  -527.280141    2      1      
iter:  11  06:07:50  -5.72  -4.27  -527.279854    2      1      
iter:  12  06:11:24  -5.78  -4.14  -527.279615    2      1      
iter:  13  06:15:02  -6.07  -4.48  -527.279816    2      1      
iter:  14  06:18:41  -6.40  -4.67  -527.280015    2      1      
iter:  15  06:22:21  -6.69  -4.54  -527.279209    2      1      
iter:  16  06:26:01  -6.91  -4.26  -527.279832    2      1      
iter:  17  06:29:40  -7.16  -4.78  -527.279752    2      1      
iter:  18  06:33:20  -7.30  -4.79  -527.279682    2      1      
iter:  19  06:36:59  -7.43  -4.90  -527.279709    2      1      

Converged after 19 iterations.

Dipole moment: (-54.181548, -38.154815, 0.223617) |e|*Ang

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

Kinetic:       +325.350364
Potential:     -489.700682
External:        +0.000000
XC:            -378.546615
Entropy (-ST):   -1.850039
Local:          +16.542244
--------------------------
Free energy:   -528.204728
Extrapolated:  -527.279709

Fermi level: -5.63628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64790    0.11756
  0   343     -5.63695    0.11148
  0   344     -5.62453    0.10459
  0   345     -5.62147    0.10290

  1   342     -5.75528    0.34077
  1   343     -5.66533    0.25427
  1   344     -5.64307    0.22977
  1   345     -5.61184    0.19520



Forces in eV/Ang:
  0 O     0.00007   -0.01829    2.00232
  1 Ru   -0.00002   -0.00405   -2.37778
  2 Ru   -0.00006   -0.00907    1.49359
  3 O    -1.16015    0.00103   -0.56643
  4 O     1.16019    0.00106   -0.56645
  5 O    -0.00004   -0.01790   -0.17539
  6 O     0.00002   -0.01577    0.37014
  7 Ru    0.00004    0.00062   -0.12729
  8 Ru    0.00018   -0.02269    0.16016
  9 O    -0.78885    0.00286    0.06738
 10 O     0.78888    0.00276    0.06740
 11 O    -0.00043   -0.01330   -0.09115
 12 O     0.00023   -0.00238    0.03930
 13 Ru   -0.00120   -0.13274    0.04436
 14 Ru    0.00053    0.00230   -0.02250
 15 O    -0.01389    0.00203    0.01123
 16 O     0.01418    0.00227    0.01104
 17 O     0.00500   -0.03303    0.15883
 18 O     0.00044    0.00794   -0.01670
 19 Ru    0.00212    0.03772    0.17516
 20 Ru   -0.01827    0.11966   -1.23274
 21 O    -0.18198    0.24789    0.22318
 22 O     0.17905    0.24607    0.22347
 23 O     0.00205   -0.00871   -0.21557
 24 O    -0.00001   -0.00240    1.98206
 25 Ru   -0.00003    0.01828   -2.40757
 26 Ru   -0.00004    0.00122    1.51913
 27 O    -1.21622   -0.00288   -0.59277
 28 O     1.21627   -0.00290   -0.59279
 29 O    -0.00005    0.00776   -0.25147
 30 O     0.00001    0.00172    0.36205
 31 Ru    0.00015    0.01492   -0.15713
 32 Ru    0.00005   -0.05306    0.18868
 33 O    -0.84960   -0.00240    0.01691
 34 O     0.84952   -0.00236    0.01688
 35 O    -0.00037   -0.01702   -0.13396
 36 O     0.00093   -0.03165   -0.01703
 37 Ru   -0.00158    0.15131    0.02123
 38 Ru    0.00016   -0.00607   -0.01701
 39 O    -0.00556    0.00721    0.00167
 40 O     0.00592    0.00706    0.00129
 41 O    -0.00243    0.01774    0.06536
 42 O    -0.00044   -0.00649   -0.01759
 43 Ru   -0.00639   -0.03310    0.15018
 44 Ru    0.01371    0.01145    0.07803
 45 O    -0.17397   -0.25320    0.11213
 46 O     0.17059   -0.24072    0.12086
 47 O     0.00772    0.00627   -0.07720
 48 O    -0.00003    0.02165    2.00016
 49 Ru    0.00005   -0.01445   -2.39747
 50 Ru   -0.00004    0.00773    1.49489
 51 O    -1.21611    0.00189   -0.59211
 52 O     1.21611    0.00189   -0.59213
 53 O    -0.00003    0.01079   -0.20898
 54 O     0.00000    0.01335    0.37024
 55 Ru    0.00014   -0.01385   -0.16945
 56 Ru    0.00009    0.07023    0.17128
 57 O    -0.86488   -0.00363    0.04068
 58 O     0.86477   -0.00363    0.04075
 59 O    -0.00040    0.02430   -0.11356
 60 O     0.00085    0.03936   -0.05331
 61 Ru   -0.00002   -0.01832    0.01524
 62 Ru    0.00052   -0.00776   -0.01449
 63 O    -0.01058    0.00154   -0.00217
 64 O     0.01066    0.00157   -0.00200
 65 O     0.00009    0.00185    0.05083
 66 O     0.00049    0.02343   -0.01332
 67 Ru   -0.00400    0.00607    0.07622
 68 Ru   -0.00034   -0.07342    0.06109
 69 O     0.03328   -0.00369   -0.02397
 70 O    -0.03332   -0.00395   -0.02260
 71 O     0.00078   -0.01323   -0.07101
 72 N    -0.01510   -0.03409    0.18300
 73 O    -0.05000    0.07573    0.05457
 74 N    -0.01816   -0.00988   -0.16035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.225510    2.805635   23.950974    ( 0.0000,  0.0000,  0.0000)
  73 O      3.023240    3.606161   24.972096    ( 0.0000,  0.0000,  0.0000)
  74 N      3.236917    2.561695   25.729236    ( 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  07:07:54  -4.14   +inf  -527.276863    3      1      
iter:   2  07:11:31  -4.06  -3.27  -527.578357    3      1      
iter:   3  07:15:10  -4.24  -2.38  -527.280145    2      1      
iter:   4  07:18:48  -4.86  -4.10  -527.280505    2      1      
iter:   5  07:22:26  -5.13  -3.98  -527.280340    3      1      
iter:   6  07:26:04  -5.49  -4.20  -527.280059    2      1      
iter:   7  07:29:40  -5.45  -4.33  -527.280318    2      1      
iter:   8  07:33:19  -5.91  -4.54  -527.280922    2      1      
iter:   9  07:37:00  -5.90  -4.20  -527.279952    2      1      
iter:  10  07:40:39  -6.23  -4.32  -527.280175    2      1      
iter:  11  07:44:20  -6.44  -4.62  -527.280123    2      1      
iter:  12  07:48:00  -6.68  -4.51  -527.280144    2      1      
iter:  13  07:51:41  -6.91  -4.94  -527.280166    2      1      
iter:  14  07:55:20  -6.91  -5.07  -527.280493    2      1      
iter:  15  07:59:00  -7.37  -4.54  -527.279939    2      1      
iter:  16  08:02:39  -7.39  -4.58  -527.280235    2      1      
iter:  17  08:06:15  -7.57  -5.14  -527.280220    2      1      

Converged after 17 iterations.

Dipole moment: (-54.181552, -38.154216, 0.219130) |e|*Ang

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

Kinetic:       +325.396001
Potential:     -489.738656
External:        +0.000000
XC:            -378.555445
Entropy (-ST):   -1.851003
Local:          +16.543381
--------------------------
Free energy:   -528.205722
Extrapolated:  -527.280220

Fermi level: -5.64051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65209    0.11753
  0   343     -5.64111    0.11144
  0   344     -5.62875    0.10458
  0   345     -5.62573    0.10291

  1   342     -5.75954    0.34079
  1   343     -5.66948    0.25418
  1   344     -5.64729    0.22975
  1   345     -5.61603    0.19515



Forces in eV/Ang:
  0 O     0.00007   -0.01827    2.00326
  1 Ru   -0.00002   -0.00428   -2.37846
  2 Ru   -0.00006   -0.00906    1.49200
  3 O    -1.15956    0.00095   -0.56679
  4 O     1.15961    0.00098   -0.56681
  5 O    -0.00004   -0.01787   -0.17481
  6 O     0.00002   -0.01576    0.36910
  7 Ru    0.00004    0.00044   -0.12760
  8 Ru    0.00018   -0.02266    0.15988
  9 O    -0.78843    0.00282    0.06688
 10 O     0.78846    0.00271    0.06690
 11 O    -0.00043   -0.01328   -0.09073
 12 O     0.00022   -0.00238    0.03951
 13 Ru   -0.00122   -0.13299    0.04429
 14 Ru    0.00053    0.00230   -0.02264
 15 O    -0.01362    0.00196    0.01116
 16 O     0.01391    0.00220    0.01097
 17 O     0.00511   -0.03331    0.15908
 18 O     0.00044    0.00806   -0.01689
 19 Ru    0.00217    0.03767    0.17604
 20 Ru   -0.01861    0.12133   -1.22951
 21 O    -0.18142    0.24777    0.22330
 22 O     0.17846    0.24594    0.22355
 23 O     0.00198   -0.00857   -0.21443
 24 O    -0.00001   -0.00222    1.98290
 25 Ru   -0.00003    0.01853   -2.40828
 26 Ru   -0.00003    0.00144    1.51762
 27 O    -1.21563   -0.00276   -0.59312
 28 O     1.21568   -0.00278   -0.59314
 29 O    -0.00005    0.00791   -0.25089
 30 O     0.00002    0.00177    0.36088
 31 Ru    0.00015    0.01514   -0.15740
 32 Ru    0.00005   -0.05290    0.18835
 33 O    -0.84918   -0.00233    0.01640
 34 O     0.84910   -0.00229    0.01637
 35 O    -0.00037   -0.01698   -0.13356
 36 O     0.00093   -0.03154   -0.01698
 37 Ru   -0.00162    0.15178    0.02119
 38 Ru    0.00016   -0.00588   -0.01701
 39 O    -0.00527    0.00730    0.00156
 40 O     0.00565    0.00715    0.00118
 41 O    -0.00245    0.01795    0.06638
 42 O    -0.00045   -0.00621   -0.01772
 43 Ru   -0.00642   -0.03267    0.15176
 44 Ru    0.01380    0.01107    0.07978
 45 O    -0.17376   -0.25309    0.11227
 46 O     0.17046   -0.24056    0.12088
 47 O     0.00772    0.00653   -0.07643
 48 O    -0.00003    0.02145    2.00100
 49 Ru    0.00005   -0.01446   -2.39848
 50 Ru   -0.00004    0.00749    1.49337
 51 O    -1.21551    0.00186   -0.59242
 52 O     1.21551    0.00186   -0.59244
 53 O    -0.00003    0.01063   -0.20840
 54 O     0.00000    0.01328    0.36908
 55 Ru    0.00015   -0.01389   -0.16977
 56 Ru    0.00010    0.07002    0.17093
 57 O    -0.86447   -0.00365    0.04014
 58 O     0.86434   -0.00365    0.04021
 59 O    -0.00040    0.02424   -0.11318
 60 O     0.00085    0.03921   -0.05316
 61 Ru   -0.00002   -0.01846    0.01525
 62 Ru    0.00052   -0.00795   -0.01453
 63 O    -0.01034    0.00152   -0.00224
 64 O     0.01042    0.00155   -0.00206
 65 O     0.00009    0.00173    0.05145
 66 O     0.00049    0.02308   -0.01355
 67 Ru   -0.00402    0.00563    0.07808
 68 Ru   -0.00034   -0.07391    0.06306
 69 O     0.03374   -0.00374   -0.02373
 70 O    -0.03375   -0.00398   -0.02236
 71 O     0.00078   -0.01347   -0.06966
 72 N    -0.00821   -0.01623    0.12796
 73 O    -0.03731    0.04380    0.06536
 74 N    -0.02226    0.00795   -0.11314

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.225430    2.805903   23.955480    ( 0.0000,  0.0000,  0.0000)
  73 O      3.021216    3.609564   24.973214    ( 0.0000,  0.0000,  0.0000)
  74 N      3.236503    2.562374   25.726344    ( 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  08:30:14  -3.83   +inf  -527.285714    2      1      
iter:   2  08:33:54  -4.17  -3.37  -527.344884    3      1      
iter:   3  08:37:34  -4.37  -2.60  -527.290587    2      1      
iter:   4  08:41:14  -4.69  -3.26  -527.281031    3      1      
iter:   5  08:44:55  -4.94  -3.99  -527.280732    2      1      
iter:   6  08:48:33  -5.09  -4.40  -527.279861    2      1      
iter:   7  08:52:15  -5.08  -4.12  -527.280098    2      1      
iter:   8  08:55:55  -5.46  -4.48  -527.280037    2      1      
iter:   9  08:59:32  -5.81  -4.28  -527.282288    2      1      
iter:  10  09:03:14  -6.03  -3.87  -527.280352    2      1      
iter:  11  09:06:52  -6.23  -4.35  -527.280500    2      1      
iter:  12  09:10:33  -6.48  -4.55  -527.280575    2      1      
iter:  13  09:14:14  -6.60  -4.91  -527.280651    2      1      
iter:  14  09:17:55  -6.76  -4.94  -527.280471    2      1      
iter:  15  09:21:37  -7.00  -4.87  -527.280722    2      1      
iter:  16  09:25:17  -7.30  -4.72  -527.280440    2      1      
iter:  17  09:28:52  -7.54  -4.90  -527.280486    2      1      

Converged after 17 iterations.

Dipole moment: (-54.181788, -38.153355, 0.214458) |e|*Ang

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

Kinetic:       +325.504882
Potential:     -489.808060
External:        +0.000000
XC:            -378.594341
Entropy (-ST):   -1.852503
Local:          +16.543284
--------------------------
Free energy:   -528.206738
Extrapolated:  -527.280486

Fermi level: -5.64480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65631    0.11750
  0   343     -5.64542    0.11146
  0   344     -5.63300    0.10456
  0   345     -5.62994    0.10287

  1   342     -5.76379    0.34076
  1   343     -5.67367    0.25408
  1   344     -5.65154    0.22970
  1   345     -5.62024    0.19507



Forces in eV/Ang:
  0 O     0.00007   -0.01831    2.00314
  1 Ru   -0.00002   -0.00406   -2.37910
  2 Ru   -0.00006   -0.00909    1.49213
  3 O    -1.15953    0.00101   -0.56691
  4 O     1.15958    0.00105   -0.56693
  5 O    -0.00004   -0.01788   -0.17452
  6 O     0.00002   -0.01577    0.36897
  7 Ru    0.00004    0.00062   -0.12769
  8 Ru    0.00019   -0.02268    0.15961
  9 O    -0.78838    0.00285    0.06665
 10 O     0.78841    0.00275    0.06668
 11 O    -0.00043   -0.01328   -0.09062
 12 O     0.00022   -0.00244    0.03963
 13 Ru   -0.00124   -0.13264    0.04434
 14 Ru    0.00053    0.00230   -0.02267
 15 O    -0.01362    0.00201    0.01103
 16 O     0.01392    0.00226    0.01084
 17 O     0.00528   -0.03373    0.15900
 18 O     0.00044    0.00815   -0.01665
 19 Ru    0.00225    0.03810    0.17578
 20 Ru   -0.01920    0.12380   -1.22781
 21 O    -0.18151    0.24797    0.22350
 22 O     0.17852    0.24613    0.22375
 23 O     0.00198   -0.00853   -0.21497
 24 O    -0.00001   -0.00241    1.98292
 25 Ru   -0.00003    0.01824   -2.40888
 26 Ru   -0.00003    0.00120    1.51767
 27 O    -1.21561   -0.00285   -0.59325
 28 O     1.21566   -0.00286   -0.59327
 29 O    -0.00005    0.00778   -0.25060
 30 O     0.00002    0.00172    0.36089
 31 Ru    0.00015    0.01494   -0.15748
 32 Ru    0.00005   -0.05304    0.18820
 33 O    -0.84912   -0.00238    0.01616
 34 O     0.84904   -0.00233    0.01613
 35 O    -0.00037   -0.01702   -0.13346
 36 O     0.00094   -0.03157   -0.01699
 37 Ru   -0.00167    0.15166    0.02128
 38 Ru    0.00015   -0.00600   -0.01706
 39 O    -0.00526    0.00724    0.00137
 40 O     0.00564    0.00709    0.00099
 41 O    -0.00248    0.01805    0.06677
 42 O    -0.00045   -0.00645   -0.01754
 43 Ru   -0.00644   -0.03289    0.15213
 44 Ru    0.01397    0.00978    0.08077
 45 O    -0.17427   -0.25361    0.11240
 46 O     0.17106   -0.24098    0.12084
 47 O     0.00772    0.00630   -0.07747
 48 O    -0.00004    0.02168    2.00098
 49 Ru    0.00005   -0.01439   -2.39872
 50 Ru   -0.00004    0.00776    1.49342
 51 O    -1.21549    0.00187   -0.59258
 52 O     1.21549    0.00187   -0.59259
 53 O    -0.00003    0.01076   -0.20807
 54 O     0.00000    0.01333    0.36907
 55 Ru    0.00015   -0.01387   -0.16979
 56 Ru    0.00010    0.07018    0.17069
 57 O    -0.86442   -0.00365    0.03994
 58 O     0.86429   -0.00365    0.04001
 59 O    -0.00039    0.02428   -0.11308
 60 O     0.00085    0.03925   -0.05306
 61 Ru   -0.00001   -0.01859    0.01525
 62 Ru    0.00051   -0.00781   -0.01462
 63 O    -0.01033    0.00152   -0.00241
 64 O     0.01041    0.00155   -0.00223
 65 O     0.00009    0.00181    0.05128
 66 O     0.00048    0.02319   -0.01336
 67 Ru   -0.00407    0.00537    0.07720
 68 Ru   -0.00035   -0.07387    0.06373
 69 O     0.03377   -0.00366   -0.02385
 70 O    -0.03376   -0.00389   -0.02249
 71 O     0.00078   -0.01318   -0.07001
 72 N     0.00224    0.01398    0.03735
 73 O    -0.02969    0.04060    0.07383
 74 N    -0.02663    0.01643   -0.00889

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.225357    2.806481   23.962205    ( 0.0000,  0.0000,  0.0000)
  73 O      3.017995    3.614935   24.975564    ( 0.0000,  0.0000,  0.0000)
  74 N      3.235639    2.563515   25.722282    ( 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  09:56:44  -3.46   +inf  -527.309082    2      1      
iter:   2  10:00:23  -3.39  -2.93  -528.431654    2      1      
iter:   3  10:04:03  -3.63  -2.01  -527.282074    3      1      
iter:   4  10:07:44  -4.21  -3.62  -527.280463    3      1      
iter:   5  10:11:22  -4.51  -3.72  -527.280958    3      1      
iter:   6  10:15:03  -4.84  -3.97  -527.279060    3      1      
iter:   7  10:18:43  -4.71  -4.03  -527.278217    2      1      
iter:   8  10:22:23  -5.22  -4.08  -527.283052    2      1      
iter:   9  10:26:02  -5.29  -3.57  -527.278596    2      1      
iter:  10  10:29:42  -5.52  -4.00  -527.279274    2      1      
iter:  11  10:33:23  -5.71  -4.36  -527.280031    3      1      
iter:  12  10:37:02  -5.90  -4.09  -527.279537    2      1      
iter:  13  10:40:41  -6.18  -4.64  -527.279533    2      1      
iter:  14  10:44:19  -6.29  -4.73  -527.279951    2      1      
iter:  15  10:47:54  -6.56  -4.35  -527.278978    2      1      
iter:  16  10:51:32  -6.72  -4.23  -527.279419    2      1      
iter:  17  10:55:10  -6.90  -4.94  -527.279495    2      1      
iter:  18  10:58:49  -7.03  -4.71  -527.279343    2      1      
iter:  19  11:02:28  -7.08  -4.82  -527.279358    2      1      
iter:  20  11:06:08  -7.14  -5.01  -527.279524    2      1      
iter:  21  11:09:41  -7.48  -4.84  -527.279219    2      1      

Converged after 21 iterations.

Dipole moment: (-54.182141, -38.152369, 0.207872) |e|*Ang

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

Kinetic:       +325.641452
Potential:     -489.891568
External:        +0.000000
XC:            -378.644234
Entropy (-ST):   -1.855676
Local:          +16.542968
--------------------------
Free energy:   -528.207056
Extrapolated:  -527.279219

Fermi level: -5.65082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66231    0.11749
  0   343     -5.65156    0.11152
  0   344     -5.63881    0.10445
  0   345     -5.63572    0.10274

  1   342     -5.76976    0.34072
  1   343     -5.67946    0.25382
  1   344     -5.65751    0.22965
  1   345     -5.62598    0.19476



Forces in eV/Ang:
  0 O     0.00007   -0.01830    2.00277
  1 Ru   -0.00002   -0.00401   -2.38048
  2 Ru   -0.00006   -0.00909    1.49287
  3 O    -1.15969    0.00104   -0.56703
  4 O     1.15973    0.00107   -0.56705
  5 O    -0.00005   -0.01787   -0.17447
  6 O     0.00002   -0.01575    0.36853
  7 Ru    0.00004    0.00064   -0.12788
  8 Ru    0.00021   -0.02265    0.15932
  9 O    -0.78845    0.00283    0.06632
 10 O     0.78849    0.00273    0.06635
 11 O    -0.00044   -0.01330   -0.09058
 12 O     0.00021   -0.00249    0.03944
 13 Ru   -0.00129   -0.13244    0.04333
 14 Ru    0.00053    0.00231   -0.02388
 15 O    -0.01369    0.00197    0.01034
 16 O     0.01400    0.00222    0.01015
 17 O     0.00554   -0.03422    0.15818
 18 O     0.00043    0.00826   -0.01660
 19 Ru    0.00232    0.03838    0.17331
 20 Ru   -0.01999    0.12640   -1.22638
 21 O    -0.18154    0.24824    0.22299
 22 O     0.17852    0.24630    0.22312
 23 O     0.00169   -0.00898   -0.21662
 24 O    -0.00001   -0.00248    1.98262
 25 Ru   -0.00003    0.01815   -2.41026
 26 Ru   -0.00004    0.00111    1.51844
 27 O    -1.21576   -0.00288   -0.59337
 28 O     1.21581   -0.00289   -0.59339
 29 O    -0.00006    0.00773   -0.25058
 30 O     0.00002    0.00173    0.36047
 31 Ru    0.00015    0.01493   -0.15768
 32 Ru    0.00006   -0.05303    0.18798
 33 O    -0.84918   -0.00236    0.01582
 34 O     0.84910   -0.00231    0.01579
 35 O    -0.00036   -0.01700   -0.13338
 36 O     0.00095   -0.03152   -0.01742
 37 Ru   -0.00176    0.15169    0.02029
 38 Ru    0.00014   -0.00601   -0.01824
 39 O    -0.00530    0.00729    0.00064
 40 O     0.00570    0.00714    0.00025
 41 O    -0.00253    0.01831    0.06675
 42 O    -0.00045   -0.00660   -0.01739
 43 Ru   -0.00643   -0.03258    0.14954
 44 Ru    0.01411    0.00855    0.08031
 45 O    -0.17464   -0.25442    0.11056
 46 O     0.17155   -0.24145    0.11871
 47 O     0.00781    0.00651   -0.08016
 48 O    -0.00004    0.02175    2.00065
 49 Ru    0.00005   -0.01436   -2.39996
 50 Ru   -0.00004    0.00785    1.49419
 51 O    -1.21565    0.00187   -0.59271
 52 O     1.21565    0.00187   -0.59273
 53 O    -0.00003    0.01081   -0.20802
 54 O     0.00000    0.01331    0.36864
 55 Ru    0.00016   -0.01387   -0.16999
 56 Ru    0.00011    0.07013    0.17040
 57 O    -0.86449   -0.00365    0.03961
 58 O     0.86435   -0.00365    0.03968
 59 O    -0.00039    0.02427   -0.11303
 60 O     0.00086    0.03921   -0.05327
 61 Ru    0.00000   -0.01869    0.01410
 62 Ru    0.00050   -0.00780   -0.01584
 63 O    -0.01038    0.00150   -0.00313
 64 O     0.01046    0.00154   -0.00295
 65 O     0.00009    0.00181    0.05029
 66 O     0.00048    0.02325   -0.01335
 67 Ru   -0.00411    0.00475    0.07412
 68 Ru   -0.00037   -0.07405    0.06435
 69 O     0.03392   -0.00335   -0.02515
 70 O    -0.03388   -0.00360   -0.02380
 71 O     0.00075   -0.01280   -0.07108
 72 N     0.00938    0.04168   -0.10775
 73 O    -0.01457    0.00748    0.06336
 74 N    -0.02927    0.00733    0.11048

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.225436    2.806650   23.960403    ( 0.0000,  0.0000,  0.0000)
  73 O      3.018287    3.614268   24.976188    ( 0.0000,  0.0000,  0.0000)
  74 N      3.235374    2.563356   25.723698    ( 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  11:28:47  -4.29   +inf  -527.464394    3      1      
iter:   2  11:32:27  -2.61  -2.49  -537.554600    3      1      
iter:   3  11:36:09  -3.01  -1.56  -527.438312    3      1      
iter:   4  11:39:48  -3.39  -2.44  -527.282719    2      1      
iter:   5  11:43:28  -3.91  -3.33  -527.282391    3      1      
iter:   6  11:47:07  -4.37  -3.65  -527.283293    3      1      
iter:   7  11:50:45  -4.96  -3.92  -527.281846    2      1      
iter:   8  11:54:23  -5.23  -4.22  -527.280049    3      1      
iter:   9  11:58:03  -5.65  -4.25  -527.279630    2      1      
iter:  10  12:01:40  -6.03  -4.35  -527.279734    2      1      
iter:  11  12:05:20  -6.26  -4.45  -527.280037    2      1      
iter:  12  12:09:01  -6.57  -4.53  -527.279866    2      1      
iter:  13  12:12:41  -6.87  -4.70  -527.279902    2      1      
iter:  14  12:16:22  -6.84  -4.77  -527.280154    2      1      
iter:  15  12:20:04  -7.23  -4.65  -527.279805    2      1      
iter:  16  12:23:45  -7.31  -4.83  -527.279951    2      1      
iter:  17  12:27:26  -7.53  -5.08  -527.279847    2      1      

Converged after 17 iterations.

Dipole moment: (-54.182109, -38.152683, 0.208855) |e|*Ang

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

Kinetic:       +325.518508
Potential:     -489.804373
External:        +0.000000
XC:            -378.608519
Entropy (-ST):   -1.854746
Local:          +16.541909
--------------------------
Free energy:   -528.207220
Extrapolated:  -527.279847

Fermi level: -5.64935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66081    0.11747
  0   343     -5.64986    0.11139
  0   344     -5.63745    0.10451
  0   345     -5.63443    0.10284

  1   342     -5.76812    0.34059
  1   343     -5.67836    0.25424
  1   344     -5.65600    0.22961
  1   345     -5.62478    0.19506



Forces in eV/Ang:
  0 O     0.00007   -0.01836    2.00507
  1 Ru   -0.00002   -0.00443   -2.37723
  2 Ru   -0.00006   -0.00916    1.49342
  3 O    -1.15992    0.00089   -0.56647
  4 O     1.15997    0.00092   -0.56649
  5 O    -0.00005   -0.01792   -0.17466
  6 O     0.00002   -0.01574    0.36956
  7 Ru    0.00004    0.00033   -0.12677
  8 Ru    0.00020   -0.02270    0.16064
  9 O    -0.78852    0.00279    0.06684
 10 O     0.78856    0.00268    0.06687
 11 O    -0.00043   -0.01331   -0.09038
 12 O     0.00021   -0.00249    0.03996
 13 Ru   -0.00129   -0.13263    0.04464
 14 Ru    0.00053    0.00224   -0.02275
 15 O    -0.01392    0.00191    0.01058
 16 O     0.01423    0.00216    0.01040
 17 O     0.00549   -0.03403    0.15877
 18 O     0.00045    0.00823   -0.01676
 19 Ru    0.00229    0.03803    0.17673
 20 Ru   -0.01970    0.12435   -1.22912
 21 O    -0.18185    0.24780    0.22318
 22 O     0.17880    0.24592    0.22334
 23 O     0.00168   -0.00870   -0.21534
 24 O    -0.00001   -0.00211    1.98473
 25 Ru   -0.00003    0.01850   -2.40690
 26 Ru   -0.00004    0.00158    1.51908
 27 O    -1.21599   -0.00276   -0.59281
 28 O     1.21605   -0.00278   -0.59283
 29 O    -0.00006    0.00800   -0.25074
 30 O     0.00002    0.00178    0.36133
 31 Ru    0.00015    0.01518   -0.15650
 32 Ru    0.00006   -0.05279    0.18927
 33 O    -0.84925   -0.00232    0.01633
 34 O     0.84918   -0.00228    0.01631
 35 O    -0.00036   -0.01699   -0.13319
 36 O     0.00094   -0.03145   -0.01673
 37 Ru   -0.00175    0.15176    0.02153
 38 Ru    0.00014   -0.00581   -0.01703
 39 O    -0.00553    0.00734    0.00087
 40 O     0.00593    0.00719    0.00048
 41 O    -0.00250    0.01832    0.06710
 42 O    -0.00045   -0.00618   -0.01755
 43 Ru   -0.00631   -0.03207    0.15306
 44 Ru    0.01392    0.00944    0.07923
 45 O    -0.17506   -0.25373    0.11114
 46 O     0.17188   -0.24076    0.11947
 47 O     0.00797    0.00694   -0.07809
 48 O    -0.00004    0.02144    2.00276
 49 Ru    0.00005   -0.01429   -2.39726
 50 Ru   -0.00004    0.00744    1.49486
 51 O    -1.21584    0.00191   -0.59212
 52 O     1.21584    0.00191   -0.59213
 53 O    -0.00003    0.01059   -0.20820
 54 O     0.00000    0.01325    0.36946
 55 Ru    0.00016   -0.01381   -0.16890
 56 Ru    0.00010    0.06994    0.17168
 57 O    -0.86456   -0.00364    0.04008
 58 O     0.86442   -0.00364    0.04015
 59 O    -0.00039    0.02426   -0.11283
 60 O     0.00086    0.03918   -0.05262
 61 Ru    0.00000   -0.01864    0.01539
 62 Ru    0.00051   -0.00794   -0.01458
 63 O    -0.01066    0.00152   -0.00284
 64 O     0.01073    0.00156   -0.00265
 65 O     0.00009    0.00178    0.05105
 66 O     0.00048    0.02290   -0.01348
 67 Ru   -0.00406    0.00461    0.07940
 68 Ru   -0.00036   -0.07441    0.06333
 69 O     0.03347   -0.00350   -0.02418
 70 O    -0.03345   -0.00375   -0.02281
 71 O     0.00078   -0.01356   -0.06922
 72 N     0.01307    0.00626    0.01086
 73 O    -0.01245   -0.02323    0.03226
 74 N    -0.01978   -0.02180    0.01440

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.225692    2.807297   23.962043    ( 0.0000,  0.0000,  0.0000)
  73 O      3.016967    3.615597   24.977825    ( 0.0000,  0.0000,  0.0000)
  74 N      3.234569    2.563393   25.723469    ( 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  12:43:56  -4.52   +inf  -527.278646    2      1      
iter:   2  12:47:34  -4.98  -3.70  -527.284989    3      1      
iter:   3  12:51:16  -5.11  -3.32  -527.276966    3      1      
iter:   4  12:54:57  -5.43  -3.31  -527.279731    3      1      
iter:   5  12:58:36  -5.83  -4.16  -527.279451    2      1      
iter:   6  13:02:17  -6.18  -4.54  -527.279461    2      1      
iter:   7  13:05:55  -6.10  -4.65  -527.279689    2      1      
iter:   8  13:09:35  -6.11  -4.88  -527.279680    2      1      
iter:   9  13:13:15  -6.57  -4.51  -527.279005    2      1      
iter:  10  13:16:54  -6.85  -4.17  -527.279858    2      1      
iter:  11  13:20:34  -6.68  -4.51  -527.279476    2      1      
iter:  12  13:24:10  -7.06  -4.94  -527.279450    2      1      
iter:  13  13:27:50  -7.29  -4.96  -527.279497    2      1      
iter:  14  13:31:32  -7.45  -5.25  -527.279524    2      1      

Converged after 14 iterations.

Dipole moment: (-54.182164, -38.152470, 0.207332) |e|*Ang

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

Kinetic:       +325.528322
Potential:     -489.815104
External:        +0.000000
XC:            -378.606993
Entropy (-ST):   -1.855428
Local:          +16.541965
--------------------------
Free energy:   -528.207238
Extrapolated:  -527.279524

Fermi level: -5.65072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66212    0.11744
  0   343     -5.65117    0.11136
  0   344     -5.63885    0.10452
  0   345     -5.63583    0.10285

  1   342     -5.76943    0.34054
  1   343     -5.67979    0.25429
  1   344     -5.65736    0.22959
  1   345     -5.62619    0.19510



Forces in eV/Ang:
  0 O     0.00007   -0.01834    2.00453
  1 Ru   -0.00001   -0.00447   -2.37683
  2 Ru   -0.00006   -0.00914    1.49244
  3 O    -1.15936    0.00086   -0.56638
  4 O     1.15941    0.00090   -0.56640
  5 O    -0.00005   -0.01789   -0.17434
  6 O     0.00002   -0.01577    0.36951
  7 Ru    0.00004    0.00035   -0.12665
  8 Ru    0.00021   -0.02268    0.16092
  9 O    -0.78843    0.00280    0.06723
 10 O     0.78846    0.00270    0.06726
 11 O    -0.00044   -0.01329   -0.09033
 12 O     0.00021   -0.00251    0.03970
 13 Ru   -0.00131   -0.13244    0.04428
 14 Ru    0.00053    0.00227   -0.02303
 15 O    -0.01374    0.00194    0.01086
 16 O     0.01405    0.00219    0.01067
 17 O     0.00558   -0.03401    0.15909
 18 O     0.00045    0.00827   -0.01725
 19 Ru    0.00239    0.03838    0.17728
 20 Ru   -0.02021    0.12556   -1.22898
 21 O    -0.18184    0.24786    0.22317
 22 O     0.17877    0.24601    0.22339
 23 O     0.00191   -0.00865   -0.21691
 24 O    -0.00001   -0.00208    1.98423
 25 Ru   -0.00003    0.01857   -2.40655
 26 Ru   -0.00004    0.00160    1.51808
 27 O    -1.21544   -0.00271   -0.59272
 28 O     1.21549   -0.00273   -0.59274
 29 O    -0.00006    0.00803   -0.25045
 30 O     0.00002    0.00181    0.36124
 31 Ru    0.00015    0.01519   -0.15643
 32 Ru    0.00006   -0.05283    0.18947
 33 O    -0.84915   -0.00233    0.01674
 34 O     0.84908   -0.00228    0.01671
 35 O    -0.00036   -0.01700   -0.13318
 36 O     0.00095   -0.03143   -0.01704
 37 Ru   -0.00177    0.15163    0.02118
 38 Ru    0.00014   -0.00590   -0.01740
 39 O    -0.00535    0.00732    0.00118
 40 O     0.00575    0.00717    0.00079
 41 O    -0.00250    0.01831    0.06781
 42 O    -0.00046   -0.00637   -0.01809
 43 Ru   -0.00623   -0.03228    0.15482
 44 Ru    0.01402    0.00859    0.08015
 45 O    -0.17522   -0.25395    0.11147
 46 O     0.17200   -0.24097    0.11980
 47 O     0.00792    0.00679   -0.07982
 48 O    -0.00004    0.02139    2.00225
 49 Ru    0.00005   -0.01432   -2.39693
 50 Ru   -0.00004    0.00740    1.49385
 51 O    -1.21528    0.00189   -0.59202
 52 O     1.21528    0.00189   -0.59203
 53 O    -0.00003    0.01053   -0.20788
 54 O     0.00000    0.01326    0.36939
 55 Ru    0.00016   -0.01384   -0.16882
 56 Ru    0.00011    0.06996    0.17190
 57 O    -0.86447   -0.00364    0.04044
 58 O     0.86433   -0.00364    0.04051
 59 O    -0.00039    0.02426   -0.11284
 60 O     0.00086    0.03917   -0.05288
 61 Ru    0.00001   -0.01871    0.01491
 62 Ru    0.00050   -0.00787   -0.01494
 63 O    -0.01048    0.00151   -0.00255
 64 O     0.01056    0.00155   -0.00237
 65 O     0.00009    0.00182    0.05139
 66 O     0.00047    0.02302   -0.01409
 67 Ru   -0.00411    0.00446    0.08006
 68 Ru   -0.00036   -0.07444    0.06272
 69 O     0.03354   -0.00347   -0.02408
 70 O    -0.03351   -0.00372   -0.02272
 71 O     0.00079   -0.01346   -0.07063
 72 N     0.00202    0.03418   -0.01784
 73 O     0.00034   -0.04563    0.01929
 74 N    -0.02367    0.00265    0.04752

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.226078    2.808950   23.963489    ( 0.0000,  0.0000,  0.0000)
  73 O      3.015044    3.616361   24.981458    ( 0.0000,  0.0000,  0.0000)
  74 N      3.232554    2.563490   25.724456    ( 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  13:48:36  -4.16   +inf  -527.278914    3      1      
iter:   2  13:52:18  -3.88  -3.16  -527.735613    3      1      
iter:   3  13:55:59  -4.14  -2.29  -527.279095    3      1      
iter:   4  13:59:40  -4.74  -3.42  -527.279441    3      1      
iter:   5  14:03:20  -5.32  -4.24  -527.279720    2      1      
iter:   6  14:06:58  -5.70  -4.31  -527.279240    2      1      
iter:   7  14:10:39  -5.74  -4.41  -527.279513    2      1      
iter:   8  14:14:18  -5.92  -4.58  -527.279591    2      1      
iter:   9  14:17:58  -6.20  -4.64  -527.279096    2      1      
iter:  10  14:21:38  -6.53  -4.40  -527.279349    2      1      
iter:  11  14:25:18  -6.87  -4.65  -527.279821    2      1      
iter:  12  14:28:59  -6.91  -4.40  -527.279335    2      1      
iter:  13  14:32:40  -6.91  -4.98  -527.279390    2      1      
iter:  14  14:36:20  -6.96  -5.18  -527.279451    2      1      
iter:  15  14:40:01  -7.28  -5.10  -527.279311    2      1      
iter:  16  14:43:39  -7.74  -4.91  -527.279450    2      1      

Converged after 16 iterations.

Dipole moment: (-54.182479, -38.152601, 0.208236) |e|*Ang

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

Kinetic:       +325.482881
Potential:     -489.778239
External:        +0.000000
XC:            -378.598660
Entropy (-ST):   -1.855637
Local:          +16.542386
--------------------------
Free energy:   -528.207269
Extrapolated:  -527.279450

Fermi level: -5.64980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66117    0.11742
  0   343     -5.65023    0.11135
  0   344     -5.63797    0.10455
  0   345     -5.63493    0.10286

  1   342     -5.76846    0.34050
  1   343     -5.67893    0.25435
  1   344     -5.65640    0.22955
  1   345     -5.62533    0.19516



Forces in eV/Ang:
  0 O     0.00007   -0.01829    2.00448
  1 Ru   -0.00001   -0.00432   -2.37661
  2 Ru   -0.00006   -0.00909    1.49249
  3 O    -1.15940    0.00091   -0.56629
  4 O     1.15944    0.00095   -0.56631
  5 O    -0.00005   -0.01787   -0.17449
  6 O     0.00002   -0.01578    0.36936
  7 Ru    0.00004    0.00044   -0.12712
  8 Ru    0.00021   -0.02265    0.16070
  9 O    -0.78846    0.00282    0.06729
 10 O     0.78849    0.00271    0.06732
 11 O    -0.00044   -0.01329   -0.09055
 12 O     0.00021   -0.00250    0.03968
 13 Ru   -0.00133   -0.13239    0.04444
 14 Ru    0.00053    0.00229   -0.02269
 15 O    -0.01375    0.00193    0.01088
 16 O     0.01406    0.00219    0.01070
 17 O     0.00566   -0.03380    0.15885
 18 O     0.00045    0.00829   -0.01740
 19 Ru    0.00239    0.03856    0.17819
 20 Ru   -0.02062    0.12489   -1.22969
 21 O    -0.18202    0.24794    0.22357
 22 O     0.17892    0.24606    0.22376
 23 O     0.00189   -0.00882   -0.21704
 24 O    -0.00002   -0.00221    1.98419
 25 Ru   -0.00003    0.01848   -2.40643
 26 Ru   -0.00004    0.00145    1.51811
 27 O    -1.21547   -0.00275   -0.59264
 28 O     1.21552   -0.00276   -0.59266
 29 O    -0.00006    0.00794   -0.25059
 30 O     0.00002    0.00179    0.36115
 31 Ru    0.00015    0.01513   -0.15697
 32 Ru    0.00006   -0.05291    0.18930
 33 O    -0.84918   -0.00234    0.01680
 34 O     0.84910   -0.00230    0.01677
 35 O    -0.00036   -0.01699   -0.13341
 36 O     0.00095   -0.03144   -0.01716
 37 Ru   -0.00179    0.15151    0.02133
 38 Ru    0.00014   -0.00594   -0.01709
 39 O    -0.00536    0.00732    0.00125
 40 O     0.00577    0.00716    0.00086
 41 O    -0.00251    0.01833    0.06810
 42 O    -0.00046   -0.00647   -0.01822
 43 Ru   -0.00607   -0.03212    0.15598
 44 Ru    0.01397    0.00837    0.08008
 45 O    -0.17550   -0.25433    0.11143
 46 O     0.17217   -0.24117    0.11969
 47 O     0.00805    0.00690   -0.08049
 48 O    -0.00004    0.02147    2.00226
 49 Ru    0.00005   -0.01438   -2.39657
 50 Ru   -0.00004    0.00750    1.49387
 51 O    -1.21532    0.00187   -0.59196
 52 O     1.21532    0.00187   -0.59198
 53 O    -0.00003    0.01061   -0.20802
 54 O     0.00000    0.01328    0.36931
 55 Ru    0.00016   -0.01387   -0.16933
 56 Ru    0.00011    0.07001    0.17172
 57 O    -0.86450   -0.00364    0.04054
 58 O     0.86436   -0.00364    0.04061
 59 O    -0.00039    0.02426   -0.11308
 60 O     0.00087    0.03921   -0.05295
 61 Ru    0.00001   -0.01874    0.01501
 62 Ru    0.00050   -0.00784   -0.01462
 63 O    -0.01049    0.00152   -0.00249
 64 O     0.01057    0.00155   -0.00231
 65 O     0.00009    0.00183    0.05145
 66 O     0.00047    0.02306   -0.01425
 67 Ru   -0.00413    0.00414    0.08080
 68 Ru   -0.00036   -0.07448    0.06263
 69 O     0.03354   -0.00336   -0.02402
 70 O    -0.03351   -0.00362   -0.02264
 71 O     0.00078   -0.01337   -0.07037
 72 N    -0.00363    0.06852    0.01432
 73 O     0.02299   -0.06111   -0.05124
 74 N    -0.00724   -0.03699    0.04998

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.226353    2.810911   23.965518    ( 0.0000,  0.0000,  0.0000)
  73 O      3.013557    3.616692   24.984273    ( 0.0000,  0.0000,  0.0000)
  74 N      3.230675    2.562544   25.725244    ( 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  15:05:53  -4.29   +inf  -527.286610    3      1      
iter:   2  15:09:31  -3.50  -2.94  -528.433573    3      1      
iter:   3  15:13:08  -3.74  -2.09  -527.284482    3      1      
iter:   4  15:16:46  -4.31  -3.22  -527.282299    3      1      
iter:   5  15:20:24  -5.06  -3.79  -527.280387    3      1      
iter:   6  15:23:59  -5.38  -4.12  -527.279240    2      1      
iter:   7  15:27:37  -5.91  -4.39  -527.279505    2      1      
iter:   8  15:31:16  -6.15  -4.60  -527.279196    2      1      
iter:   9  15:34:54  -6.32  -4.84  -527.279133    2      1      
iter:  10  15:38:31  -6.63  -4.74  -527.279357    2      1      
iter:  11  15:42:09  -7.01  -4.95  -527.279496    2      1      
iter:  12  15:45:47  -7.21  -4.73  -527.279028    2      1      
iter:  13  15:49:27  -7.69  -4.53  -527.279354    2      1      

Converged after 13 iterations.

Dipole moment: (-54.182580, -38.152543, 0.208309) |e|*Ang

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

Kinetic:       +325.520770
Potential:     -489.807585
External:        +0.000000
XC:            -378.607356
Entropy (-ST):   -1.855772
Local:          +16.542703
--------------------------
Free energy:   -528.207240
Extrapolated:  -527.279354

Fermi level: -5.64967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66107    0.11744
  0   343     -5.65019    0.11140
  0   344     -5.63774    0.10449
  0   345     -5.63468    0.10280

  1   342     -5.76834    0.34051
  1   343     -5.67877    0.25432
  1   344     -5.65628    0.22956
  1   345     -5.62509    0.19504



Forces in eV/Ang:
  0 O     0.00007   -0.01826    2.00471
  1 Ru   -0.00001   -0.00417   -2.37637
  2 Ru   -0.00006   -0.00904    1.49296
  3 O    -1.15954    0.00099   -0.56621
  4 O     1.15958    0.00103   -0.56623
  5 O    -0.00005   -0.01785   -0.17454
  6 O     0.00002   -0.01577    0.36928
  7 Ru    0.00004    0.00053   -0.12751
  8 Ru    0.00021   -0.02263    0.16044
  9 O    -0.78858    0.00286    0.06711
 10 O     0.78862    0.00275    0.06714
 11 O    -0.00044   -0.01328   -0.09068
 12 O     0.00021   -0.00249    0.03954
 13 Ru   -0.00135   -0.13231    0.04385
 14 Ru    0.00054    0.00230   -0.02314
 15 O    -0.01374    0.00198    0.01086
 16 O     0.01406    0.00223    0.01067
 17 O     0.00567   -0.03377    0.15826
 18 O     0.00046    0.00831   -0.01721
 19 Ru    0.00239    0.03856    0.17688
 20 Ru   -0.02060    0.12533   -1.22911
 21 O    -0.18184    0.24811    0.22353
 22 O     0.17872    0.24627    0.22376
 23 O     0.00190   -0.00869   -0.21728
 24 O    -0.00002   -0.00233    1.98441
 25 Ru   -0.00003    0.01837   -2.40621
 26 Ru   -0.00004    0.00132    1.51855
 27 O    -1.21560   -0.00280   -0.59254
 28 O     1.21565   -0.00282   -0.59256
 29 O    -0.00006    0.00783   -0.25059
 30 O     0.00002    0.00173    0.36112
 31 Ru    0.00015    0.01507   -0.15737
 32 Ru    0.00006   -0.05299    0.18904
 33 O    -0.84931   -0.00239    0.01662
 34 O     0.84923   -0.00234    0.01659
 35 O    -0.00036   -0.01703   -0.13353
 36 O     0.00095   -0.03148   -0.01737
 37 Ru   -0.00179    0.15143    0.02072
 38 Ru    0.00014   -0.00601   -0.01755
 39 O    -0.00535    0.00728    0.00123
 40 O     0.00576    0.00713    0.00084
 41 O    -0.00251    0.01834    0.06776
 42 O    -0.00046   -0.00661   -0.01801
 43 Ru   -0.00605   -0.03197    0.15500
 44 Ru    0.01396    0.00809    0.08092
 45 O    -0.17576   -0.25471    0.11228
 46 O     0.17231   -0.24152    0.12028
 47 O     0.00806    0.00671   -0.08078
 48 O    -0.00004    0.02155    2.00248
 49 Ru    0.00005   -0.01441   -2.39621
 50 Ru   -0.00004    0.00760    1.49429
 51 O    -1.21547    0.00185   -0.59187
 52 O     1.21547    0.00185   -0.59189
 53 O    -0.00003    0.01068   -0.20801
 54 O     0.00000    0.01333    0.36930
 55 Ru    0.00016   -0.01389   -0.16969
 56 Ru    0.00011    0.07007    0.17146
 57 O    -0.86462   -0.00364    0.04038
 58 O     0.86448   -0.00364    0.04045
 59 O    -0.00039    0.02429   -0.11320
 60 O     0.00087    0.03924   -0.05316
 61 Ru    0.00001   -0.01877    0.01431
 62 Ru    0.00050   -0.00778   -0.01509
 63 O    -0.01046    0.00150   -0.00251
 64 O     0.01054    0.00154   -0.00233
 65 O     0.00009    0.00187    0.05105
 66 O     0.00048    0.02316   -0.01403
 67 Ru   -0.00416    0.00401    0.07953
 68 Ru   -0.00036   -0.07455    0.06307
 69 O     0.03370   -0.00340   -0.02408
 70 O    -0.03366   -0.00367   -0.02269
 71 O     0.00080   -0.01328   -0.07056
 72 N    -0.00379    0.03353   -0.02077
 73 O     0.02632   -0.05431   -0.04214
 74 N    -0.00264   -0.01747    0.06577

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.226997    2.815417   23.970215    ( 0.0000,  0.0000,  0.0000)
  73 O      3.010067    3.617531   24.990880    ( 0.0000,  0.0000,  0.0000)
  74 N      3.226285    2.560382   25.727151    ( 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  16:25:21  -3.59   +inf  -527.282732    3      1      
iter:   2  16:29:01  -3.99  -3.15  -527.432564    3      1      
iter:   3  16:32:41  -4.05  -2.54  -527.300703    3      1      
iter:   4  16:36:22  -4.30  -2.78  -527.286122    3      1      
iter:   5  16:40:01  -4.99  -3.37  -527.279806    3      1      
iter:   6  16:43:41  -5.29  -4.20  -527.278718    2      1      
iter:   7  16:47:17  -5.48  -4.30  -527.278340    2      1      
iter:   8  16:50:56  -5.81  -4.52  -527.278517    2      1      
iter:   9  16:54:34  -5.80  -4.51  -527.278521    2      1      
iter:  10  16:58:17  -6.07  -4.42  -527.278995    2      1      
iter:  11  17:01:57  -6.60  -4.63  -527.278718    2      1      
iter:  12  17:05:37  -7.01  -4.56  -527.279359    2      1      
iter:  13  17:09:18  -7.00  -4.39  -527.278794    2      1      
iter:  14  17:12:58  -7.00  -4.59  -527.278784    2      1      
iter:  15  17:16:38  -7.34  -4.90  -527.278815    2      1      
iter:  16  17:20:17  -7.64  -5.17  -527.278856    2      1      

Converged after 16 iterations.

Dipole moment: (-54.183104, -38.152746, 0.208910) |e|*Ang

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

Kinetic:       +325.542278
Potential:     -489.815871
External:        +0.000000
XC:            -378.620076
Entropy (-ST):   -1.856240
Local:          +16.542933
--------------------------
Free energy:   -528.206976
Extrapolated:  -527.278856

Fermi level: -5.64938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66075    0.11742
  0   343     -5.64988    0.11139
  0   344     -5.63751    0.10453
  0   345     -5.63448    0.10284

  1   342     -5.76806    0.34052
  1   343     -5.67842    0.25426
  1   344     -5.65597    0.22954
  1   345     -5.62485    0.19510



Forces in eV/Ang:
  0 O     0.00007   -0.01833    2.00417
  1 Ru   -0.00001   -0.00433   -2.37704
  2 Ru   -0.00006   -0.00914    1.49256
  3 O    -1.15944    0.00092   -0.56652
  4 O     1.15948    0.00096   -0.56654
  5 O    -0.00005   -0.01788   -0.17431
  6 O     0.00002   -0.01578    0.36946
  7 Ru    0.00004    0.00040   -0.12708
  8 Ru    0.00021   -0.02269    0.16043
  9 O    -0.78844    0.00281    0.06706
 10 O     0.78848    0.00270    0.06709
 11 O    -0.00044   -0.01329   -0.09050
 12 O     0.00021   -0.00253    0.03994
 13 Ru   -0.00138   -0.13263    0.04449
 14 Ru    0.00053    0.00225   -0.02276
 15 O    -0.01374    0.00188    0.01091
 16 O     0.01405    0.00214    0.01073
 17 O     0.00576   -0.03365    0.15737
 18 O     0.00042    0.00829   -0.01723
 19 Ru    0.00238    0.03813    0.17753
 20 Ru   -0.02110    0.12530   -1.22821
 21 O    -0.18214    0.24825    0.22428
 22 O     0.17901    0.24638    0.22453
 23 O     0.00205   -0.00890   -0.21672
 24 O    -0.00002   -0.00220    1.98388
 25 Ru   -0.00003    0.01842   -2.40677
 26 Ru   -0.00004    0.00147    1.51818
 27 O    -1.21552   -0.00277   -0.59286
 28 O     1.21557   -0.00279   -0.59288
 29 O    -0.00006    0.00795   -0.25042
 30 O     0.00002    0.00178    0.36128
 31 Ru    0.00015    0.01513   -0.15689
 32 Ru    0.00006   -0.05286    0.18908
 33 O    -0.84916   -0.00234    0.01656
 34 O     0.84909   -0.00229    0.01654
 35 O    -0.00036   -0.01698   -0.13331
 36 O     0.00096   -0.03142   -0.01711
 37 Ru   -0.00181    0.15170    0.02141
 38 Ru    0.00013   -0.00581   -0.01703
 39 O    -0.00535    0.00734    0.00120
 40 O     0.00576    0.00718    0.00081
 41 O    -0.00252    0.01847    0.06835
 42 O    -0.00047   -0.00639   -0.01800
 43 Ru   -0.00579   -0.03139    0.15582
 44 Ru    0.01387    0.00812    0.08153
 45 O    -0.17660   -0.25557    0.11333
 46 O     0.17293   -0.24221    0.12112
 47 O     0.00816    0.00701   -0.08136
 48 O    -0.00004    0.02150    2.00191
 49 Ru    0.00005   -0.01432   -2.39697
 50 Ru   -0.00004    0.00753    1.49396
 51 O    -1.21538    0.00189   -0.59216
 52 O     1.21538    0.00189   -0.59218
 53 O    -0.00004    0.01060   -0.20783
 54 O     0.00000    0.01329    0.36942
 55 Ru    0.00016   -0.01384   -0.16923
 56 Ru    0.00011    0.07000    0.17148
 57 O    -0.86447   -0.00363    0.04032
 58 O     0.86433   -0.00363    0.04039
 59 O    -0.00039    0.02425   -0.11299
 60 O     0.00087    0.03924   -0.05284
 61 Ru    0.00002   -0.01877    0.01511
 62 Ru    0.00051   -0.00794   -0.01455
 63 O    -0.01050    0.00154   -0.00250
 64 O     0.01057    0.00158   -0.00232
 65 O     0.00009    0.00181    0.05125
 66 O     0.00049    0.02296   -0.01402
 67 Ru   -0.00422    0.00382    0.08051
 68 Ru   -0.00034   -0.07489    0.06348
 69 O     0.03368   -0.00324   -0.02410
 70 O    -0.03365   -0.00352   -0.02268
 71 O     0.00080   -0.01331   -0.07027
 72 N     0.02291    0.07687   -0.05446
 73 O     0.03225   -0.05554   -0.04874
 74 N     0.01056   -0.04208    0.08991

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru    O   O             
            O    Ru   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.228016    2.820528   23.973742    ( 0.0000,  0.0000,  0.0000)
  73 O      3.007814    3.616534   24.996255    ( 0.0000,  0.0000,  0.0000)
  74 N      3.222446    2.556623   25.729457    ( 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  17:52:46  -3.68   +inf  -527.284583    3      1      
iter:   2  17:56:24  -4.24  -3.32  -527.291011    3      1      
iter:   3  18:00:02  -4.16  -3.15  -527.343767    3      1      
iter:   4  18:03:39  -4.26  -2.61  -527.310090    2      1      
iter:   5  18:07:17  -4.61  -2.95  -527.279989    3      1      
iter:   6  18:10:56  -5.28  -4.28  -527.279662    2      1      
iter:   7  18:14:36  -5.59  -4.50  -527.279035    2      1      
iter:   8  18:18:18  -5.90  -4.36  -527.279178    2      1      
iter:   9  18:21:58  -6.13  -4.69  -527.278805    2      1      
iter:  10  18:25:37  -6.20  -4.17  -527.279274    2      1      
iter:  11  18:29:18  -6.29  -4.47  -527.279545    2      1      
iter:  12  18:32:57  -6.84  -4.63  -527.279337    2      1      
iter:  13  18:36:38  -7.09  -4.99  -527.279369    2      1      
iter:  14  18:40:19  -7.34  -4.99  -527.279323    2      1      
iter:  15  18:44:02  -7.55  -5.21  -527.279208    2      1      

Converged after 15 iterations.

Dipole moment: (-54.183419, -38.152856, 0.210890) |e|*Ang

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

Kinetic:       +325.614546
Potential:     -489.868138
External:        +0.000000
XC:            -378.641103
Entropy (-ST):   -1.855908
Local:          +16.543441
--------------------------
Free energy:   -528.207162
Extrapolated:  -527.279208

Fermi level: -5.64800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65938    0.11743
  0   343     -5.64865    0.11148
  0   344     -5.63612    0.10452
  0   345     -5.63305    0.10282

  1   342     -5.76686    0.34066
  1   343     -5.67680    0.25400
  1   344     -5.65464    0.22960
  1   345     -5.62335    0.19498



Forces in eV/Ang:
  0 O     0.00007   -0.01819    2.00308
  1 Ru   -0.00001   -0.00405   -2.37900
  2 Ru   -0.00006   -0.00896    1.49248
  3 O    -1.15966    0.00103   -0.56684
  4 O     1.15970    0.00107   -0.56687
  5 O    -0.00005   -0.01778   -0.17423
  6 O     0.00002   -0.01575    0.36935
  7 Ru    0.00004    0.00058   -0.12731
  8 Ru    0.00021   -0.02262    0.15978
  9 O    -0.78848    0.00285    0.06681
 10 O     0.78852    0.00274    0.06684
 11 O    -0.00044   -0.01329   -0.09079
 12 O     0.00021   -0.00252    0.03967
 13 Ru   -0.00140   -0.13265    0.04350
 14 Ru    0.00054    0.00229   -0.02345
 15 O    -0.01371    0.00195    0.01069
 16 O     0.01402    0.00221    0.01050
 17 O     0.00573   -0.03351    0.15587
 18 O     0.00044    0.00824   -0.01744
 19 Ru    0.00237    0.03821    0.17612
 20 Ru   -0.02099    0.12489   -1.22776
 21 O    -0.18208    0.24859    0.22442
 22 O     0.17889    0.24685    0.22481
 23 O     0.00232   -0.00879   -0.21557
 24 O    -0.00002   -0.00244    1.98283
 25 Ru   -0.00003    0.01831   -2.40892
 26 Ru   -0.00004    0.00119    1.51808
 27 O    -1.21572   -0.00282   -0.59317
 28 O     1.21577   -0.00284   -0.59319
 29 O    -0.00006    0.00776   -0.25038
 30 O     0.00002    0.00173    0.36121
 31 Ru    0.00015    0.01505   -0.15710
 32 Ru    0.00005   -0.05303    0.18844
 33 O    -0.84920   -0.00236    0.01627
 34 O     0.84913   -0.00231    0.01624
 35 O    -0.00037   -0.01703   -0.13355
 36 O     0.00096   -0.03147   -0.01752
 37 Ru   -0.00179    0.15173    0.02031
 38 Ru    0.00014   -0.00596   -0.01776
 39 O    -0.00531    0.00728    0.00096
 40 O     0.00572    0.00712    0.00056
 41 O    -0.00251    0.01835    0.06759
 42 O    -0.00045   -0.00666   -0.01820
 43 Ru   -0.00554   -0.03125    0.15425
 44 Ru    0.01367    0.00813    0.08255
 45 O    -0.17733   -0.25643    0.11450
 46 O     0.17332   -0.24311    0.12232
 47 O     0.00831    0.00662   -0.08086
 48 O    -0.00004    0.02158    2.00090
 49 Ru    0.00005   -0.01448   -2.39876
 50 Ru   -0.00004    0.00765    1.49381
 51 O    -1.21561    0.00182   -0.59252
 52 O     1.21561    0.00182   -0.59254
 53 O    -0.00004    0.01067   -0.20774
 54 O     0.00000    0.01332    0.36949
 55 Ru    0.00016   -0.01393   -0.16941
 56 Ru    0.00011    0.07010    0.17086
 57 O    -0.86450   -0.00366    0.04006
 58 O     0.86436   -0.00367    0.04013
 59 O    -0.00039    0.02429   -0.11319
 60 O     0.00088    0.03930   -0.05322
 61 Ru    0.00003   -0.01883    0.01405
 62 Ru    0.00051   -0.00784   -0.01532
 63 O    -0.01043    0.00153   -0.00281
 64 O     0.01050    0.00157   -0.00263
 65 O     0.00008    0.00188    0.05048
 66 O     0.00050    0.02325   -0.01425
 67 Ru   -0.00423    0.00367    0.07834
 68 Ru   -0.00032   -0.07482    0.06485
 69 O     0.03373   -0.00323   -0.02423
 70 O    -0.03372   -0.00355   -0.02277
 71 O     0.00084   -0.01299   -0.06995
 72 N     0.05807    0.02355   -0.08687
 73 O    -0.01219   -0.02647    0.01902
 74 N     0.01239   -0.03840    0.07661

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.229324    2.823407   23.973895    ( 0.0000,  0.0000,  0.0000)
  73 O      3.007524    3.614040   24.997754    ( 0.0000,  0.0000,  0.0000)
  74 N      3.221227    2.553171   25.731407    ( 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  19:36:34  -4.01   +inf  -527.343532    3      1      
iter:   2  19:40:12  -3.10  -2.73  -530.114781    3      1      
iter:   3  19:43:49  -3.41  -1.82  -527.285423    3      1      
iter:   4  19:47:27  -4.10  -3.44  -527.290348    2      1      
iter:   5  19:51:06  -4.64  -3.37  -527.286347    3      1      
iter:   6  19:54:44  -5.26  -3.53  -527.284047    2      1      
iter:   7  19:58:19  -5.44  -3.93  -527.280525    3      1      
iter:   8  20:01:56  -5.66  -4.18  -527.280707    2      1      
iter:   9  20:05:32  -5.83  -4.33  -527.279900    2      1      
iter:  10  20:09:11  -5.92  -4.24  -527.280840    2      1      
iter:  11  20:12:51  -6.16  -4.36  -527.280507    2      1      
iter:  12  20:16:29  -6.25  -4.39  -527.280697    2      1      
iter:  13  20:20:08  -6.36  -4.39  -527.280028    2      1      
iter:  14  20:23:46  -6.80  -4.75  -527.280417    2      1      
iter:  15  20:27:24  -7.25  -4.69  -527.280161    2      1      
iter:  16  20:30:58  -7.71  -4.93  -527.280239    2      1      

Converged after 16 iterations.

Dipole moment: (-54.183565, -38.153232, 0.212532) |e|*Ang

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

Kinetic:       +325.654688
Potential:     -489.906012
External:        +0.000000
XC:            -378.645256
Entropy (-ST):   -1.854588
Local:          +16.543636
--------------------------
Free energy:   -528.207533
Extrapolated:  -527.280239

Fermi level: -5.64616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65757    0.11744
  0   343     -5.64680    0.11147
  0   344     -5.63430    0.10453
  0   345     -5.63125    0.10284

  1   342     -5.76498    0.34063
  1   343     -5.67516    0.25423
  1   344     -5.65281    0.22962
  1   345     -5.62159    0.19506



Forces in eV/Ang:
  0 O     0.00007   -0.01823    2.00430
  1 Ru   -0.00002   -0.00416   -2.37740
  2 Ru   -0.00006   -0.00900    1.49318
  3 O    -1.16012    0.00098   -0.56654
  4 O     1.16016    0.00102   -0.56656
  5 O    -0.00005   -0.01782   -0.17445
  6 O     0.00002   -0.01575    0.36943
  7 Ru    0.00004    0.00050   -0.12708
  8 Ru    0.00020   -0.02265    0.16031
  9 O    -0.78844    0.00282    0.06679
 10 O     0.78848    0.00271    0.06682
 11 O    -0.00044   -0.01330   -0.09064
 12 O     0.00021   -0.00250    0.03985
 13 Ru   -0.00140   -0.13279    0.04463
 14 Ru    0.00054    0.00224   -0.02288
 15 O    -0.01380    0.00191    0.01064
 16 O     0.01411    0.00217    0.01046
 17 O     0.00559   -0.03337    0.15636
 18 O     0.00042    0.00815   -0.01681
 19 Ru    0.00220    0.03747    0.17650
 20 Ru   -0.02018    0.12337   -1.23126
 21 O    -0.18205    0.24847    0.22447
 22 O     0.17888    0.24668    0.22484
 23 O     0.00231   -0.00884   -0.21427
 24 O    -0.00002   -0.00233    1.98401
 25 Ru   -0.00003    0.01837   -2.40726
 26 Ru   -0.00004    0.00130    1.51879
 27 O    -1.21618   -0.00280   -0.59288
 28 O     1.21623   -0.00281   -0.59290
 29 O    -0.00006    0.00786   -0.25059
 30 O     0.00002    0.00175    0.36127
 31 Ru    0.00015    0.01508   -0.15688
 32 Ru    0.00005   -0.05294    0.18896
 33 O    -0.84917   -0.00234    0.01624
 34 O     0.84910   -0.00229    0.01621
 35 O    -0.00037   -0.01699   -0.13341
 36 O     0.00096   -0.03147   -0.01718
 37 Ru   -0.00176    0.15176    0.02151
 38 Ru    0.00014   -0.00584   -0.01713
 39 O    -0.00539    0.00732    0.00088
 40 O     0.00580    0.00716    0.00047
 41 O    -0.00249    0.01827    0.06787
 42 O    -0.00044   -0.00641   -0.01754
 43 Ru   -0.00567   -0.03062    0.15356
 44 Ru    0.01359    0.00939    0.08098
 45 O    -0.17729   -0.25636    0.11498
 46 O     0.17315   -0.24294    0.12252
 47 O     0.00835    0.00694   -0.07935
 48 O    -0.00004    0.02153    2.00208
 49 Ru    0.00006   -0.01444   -2.39725
 50 Ru   -0.00004    0.00756    1.49455
 51 O    -1.21606    0.00185   -0.59221
 52 O     1.21606    0.00185   -0.59223
 53 O    -0.00003    0.01063   -0.20799
 54 O     0.00000    0.01329    0.36951
 55 Ru    0.00016   -0.01390   -0.16921
 56 Ru    0.00011    0.07004    0.17143
 57 O    -0.86446   -0.00365    0.04003
 58 O     0.86432   -0.00366    0.04011
 59 O    -0.00040    0.02426   -0.11304
 60 O     0.00088    0.03931   -0.05299
 61 Ru    0.00003   -0.01871    0.01523
 62 Ru    0.00052   -0.00791   -0.01462
 63 O    -0.01055    0.00154   -0.00281
 64 O     0.01061    0.00158   -0.00263
 65 O     0.00008    0.00185    0.05113
 66 O     0.00052    0.02308   -0.01353
 67 Ru   -0.00425    0.00388    0.07978
 68 Ru   -0.00030   -0.07506    0.06396
 69 O     0.03366   -0.00333   -0.02384
 70 O    -0.03368   -0.00366   -0.02237
 71 O     0.00085   -0.01337   -0.06917
 72 N     0.05894   -0.03182   -0.06603
 73 O    -0.04046   -0.01692    0.05343
 74 N     0.00967   -0.01846    0.02367

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.232979    2.829873   23.973572    ( 0.0000,  0.0000,  0.0000)
  73 O      3.006359    3.607418   25.000897    ( 0.0000,  0.0000,  0.0000)
  74 N      3.218839    2.545521   25.736133    ( 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  20:49:29  -3.30   +inf  -527.301272    2      1      
iter:   2  20:53:07  -3.59  -3.10  -527.494658    3      1      
iter:   3  20:56:47  -3.67  -2.37  -527.507558    3      1      
iter:   4  21:00:25  -3.93  -2.45  -527.288251    3      1      
iter:   5  21:04:03  -4.50  -3.36  -527.285653    3      1      
iter:   6  21:07:41  -4.87  -3.70  -527.284849    2      1      
iter:   7  21:11:20  -5.07  -4.01  -527.281473    3      1      
iter:   8  21:14:58  -5.05  -3.89  -527.282298    2      1      
iter:   9  21:18:34  -5.07  -4.01  -527.280898    2      1      
iter:  10  21:22:12  -5.27  -4.16  -527.282327    2      1      
iter:  11  21:25:47  -5.47  -4.22  -527.281999    2      1      
iter:  12  21:29:25  -5.88  -4.24  -527.282004    2      1      
iter:  13  21:33:03  -6.14  -4.31  -527.281186    2      1      
iter:  14  21:36:40  -6.31  -4.21  -527.282642    2      1      
iter:  15  21:40:17  -6.48  -4.06  -527.281600    2      1      
iter:  16  21:43:54  -6.56  -4.68  -527.281650    2      1      
iter:  17  21:47:30  -6.59  -4.86  -527.281725    2      1      
iter:  18  21:51:09  -6.86  -4.95  -527.281597    2      1      
iter:  19  21:54:48  -7.14  -4.74  -527.281585    2      1      
iter:  20  21:58:27  -7.33  -4.90  -527.281889    2      1      
iter:  21  22:02:04  -7.74  -4.68  -527.281714    2      1      

Converged after 21 iterations.

Dipole moment: (-54.184164, -38.154436, 0.218702) |e|*Ang

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

Kinetic:       +325.716196
Potential:     -489.962684
External:        +0.000000
XC:            -378.652817
Entropy (-ST):   -1.851908
Local:          +16.543545
--------------------------
Free energy:   -528.207668
Extrapolated:  -527.281714

Fermi level: -5.64075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65221    0.11747
  0   343     -5.64145    0.11150
  0   344     -5.62903    0.10461
  0   345     -5.62600    0.10293

  1   342     -5.75969    0.34073
  1   343     -5.66982    0.25429
  1   344     -5.64750    0.22971
  1   345     -5.61634    0.19523



Forces in eV/Ang:
  0 O     0.00008   -0.01836    2.00359
  1 Ru   -0.00002   -0.00427   -2.37782
  2 Ru   -0.00006   -0.00916    1.49208
  3 O    -1.15960    0.00094   -0.56676
  4 O     1.15964    0.00097   -0.56679
  5 O    -0.00004   -0.01793   -0.17472
  6 O     0.00002   -0.01578    0.36920
  7 Ru    0.00004    0.00043   -0.12719
  8 Ru    0.00019   -0.02278    0.16028
  9 O    -0.78838    0.00281    0.06691
 10 O     0.78841    0.00270    0.06694
 11 O    -0.00043   -0.01334   -0.09069
 12 O     0.00023   -0.00254    0.03980
 13 Ru   -0.00141   -0.13305    0.04488
 14 Ru    0.00054    0.00207   -0.02258
 15 O    -0.01374    0.00192    0.01101
 16 O     0.01404    0.00219    0.01083
 17 O     0.00537   -0.03301    0.15593
 18 O     0.00040    0.00776   -0.01698
 19 Ru    0.00202    0.03650    0.17595
 20 Ru   -0.01945    0.12057   -1.23385
 21 O    -0.18196    0.24850    0.22470
 22 O     0.17876    0.24674    0.22528
 23 O     0.00305   -0.00885   -0.21121
 24 O    -0.00002   -0.00222    1.98331
 25 Ru   -0.00004    0.01837   -2.40751
 26 Ru   -0.00004    0.00143    1.51764
 27 O    -1.21568   -0.00280   -0.59312
 28 O     1.21574   -0.00282   -0.59315
 29 O    -0.00005    0.00795   -0.25089
 30 O     0.00002    0.00177    0.36105
 31 Ru    0.00014    0.01502   -0.15700
 32 Ru    0.00004   -0.05290    0.18884
 33 O    -0.84911   -0.00237    0.01641
 34 O     0.84905   -0.00232    0.01638
 35 O    -0.00037   -0.01697   -0.13350
 36 O     0.00097   -0.03148   -0.01715
 37 Ru   -0.00170    0.15163    0.02162
 38 Ru    0.00016   -0.00580   -0.01700
 39 O    -0.00530    0.00724    0.00126
 40 O     0.00569    0.00708    0.00086
 41 O    -0.00246    0.01788    0.06732
 42 O    -0.00042   -0.00635   -0.01775
 43 Ru   -0.00551   -0.03032    0.15158
 44 Ru    0.01335    0.01118    0.08090
 45 O    -0.17744   -0.25668    0.11654
 46 O     0.17288   -0.24330    0.12479
 47 O     0.00862    0.00676   -0.07640
 48 O    -0.00004    0.02155    2.00134
 49 Ru    0.00006   -0.01431   -2.39764
 50 Ru   -0.00004    0.00760    1.49344
 51 O    -1.21555    0.00190   -0.59243
 52 O     1.21555    0.00190   -0.59245
 53 O    -0.00003    0.01065   -0.20830
 54 O     0.00000    0.01331    0.36921
 55 Ru    0.00015   -0.01377   -0.16934
 56 Ru    0.00010    0.07013    0.17136
 57 O    -0.86439   -0.00360    0.04016
 58 O     0.86426   -0.00361    0.04024
 59 O    -0.00040    0.02429   -0.11310
 60 O     0.00089    0.03938   -0.05313
 61 Ru    0.00003   -0.01838    0.01535
 62 Ru    0.00055   -0.00781   -0.01433
 63 O    -0.01048    0.00162   -0.00249
 64 O     0.01053    0.00165   -0.00231
 65 O     0.00008    0.00199    0.05152
 66 O     0.00055    0.02341   -0.01363
 67 Ru   -0.00425    0.00474    0.07952
 68 Ru   -0.00026   -0.07490    0.06351
 69 O     0.03356   -0.00345   -0.02306
 70 O    -0.03365   -0.00383   -0.02150
 71 O     0.00090   -0.01333   -0.06836
 72 N     0.08445   -0.16313   -0.06933
 73 O    -0.09864    0.03835    0.20562
 74 N     0.06335   -0.00847   -0.06679

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.237113    2.835735   23.972966    ( 0.0000,  0.0000,  0.0000)
  73 O      3.004090    3.602044   25.005018    ( 0.0000,  0.0000,  0.0000)
  74 N      3.217619    2.538974   25.740744    ( 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  22:28:53  -3.40   +inf  -527.285548    3      1      
iter:   2  22:32:32  -3.61  -3.02  -527.826211    3      1      
iter:   3  22:36:10  -3.72  -2.25  -527.295620    2      1      
iter:   4  22:39:48  -4.14  -2.87  -527.293449    3      1      
iter:   5  22:43:25  -4.50  -3.09  -527.284170    3      1      
iter:   6  22:47:02  -4.79  -4.08  -527.283738    2      1      
iter:   7  22:50:40  -5.15  -4.13  -527.282004    2      1      
iter:   8  22:54:18  -5.14  -4.04  -527.282094    2      1      
iter:   9  22:57:51  -5.34  -4.32  -527.282193    2      1      
iter:  10  23:01:14  -5.59  -4.49  -527.281835    2      1      
iter:  11  23:04:13  -5.95  -4.23  -527.282843    2      1      
iter:  12  23:07:12  -6.19  -4.38  -527.282769    2      1      
iter:  13  23:10:11  -6.45  -4.43  -527.282394    2      1      
iter:  14  23:13:10  -6.60  -4.62  -527.282801    2      1      
iter:  15  23:16:19  -6.53  -4.48  -527.282411    2      1      
iter:  16  23:19:36  -6.68  -4.86  -527.282308    2      1      
iter:  17  23:22:53  -7.31  -4.86  -527.282543    1      1      
iter:  18  23:26:11  -7.41  -4.82  -527.282388    2      1      

Converged after 18 iterations.

Dipole moment: (-54.185044, -38.155361, 0.223492) |e|*Ang

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

Kinetic:       +325.653521
Potential:     -489.929586
External:        +0.000000
XC:            -378.623738
Entropy (-ST):   -1.850439
Local:          +16.542635
--------------------------
Free energy:   -528.207607
Extrapolated:  -527.282388

Fermi level: -5.63675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64832    0.11753
  0   343     -5.63764    0.11160
  0   344     -5.62498    0.10458
  0   345     -5.62196    0.10291

  1   342     -5.75589    0.34088
  1   343     -5.66563    0.25409
  1   344     -5.64355    0.22978
  1   345     -5.61224    0.19513



Forces in eV/Ang:
  0 O     0.00008   -0.01846    2.00251
  1 Ru   -0.00003   -0.00431   -2.37953
  2 Ru   -0.00006   -0.00927    1.49199
  3 O    -1.15959    0.00090   -0.56696
  4 O     1.15963    0.00093   -0.56698
  5 O    -0.00004   -0.01800   -0.17495
  6 O     0.00002   -0.01580    0.36871
  7 Ru    0.00005    0.00044   -0.12804
  8 Ru    0.00018   -0.02278    0.15943
  9 O    -0.78842    0.00281    0.06659
 10 O     0.78845    0.00270    0.06661
 11 O    -0.00043   -0.01329   -0.09080
 12 O     0.00024   -0.00251    0.03974
 13 Ru   -0.00145   -0.13334    0.04494
 14 Ru    0.00054    0.00223   -0.02257
 15 O    -0.01361    0.00195    0.01109
 16 O     0.01390    0.00223    0.01092
 17 O     0.00522   -0.03244    0.15523
 18 O     0.00038    0.00790   -0.01618
 19 Ru    0.00187    0.03597    0.17411
 20 Ru   -0.01903    0.11814   -1.23509
 21 O    -0.18164    0.24884    0.22475
 22 O     0.17837    0.24707    0.22547
 23 O     0.00363   -0.00881   -0.21004
 24 O    -0.00002   -0.00218    1.98224
 25 Ru   -0.00004    0.01833   -2.40906
 26 Ru   -0.00004    0.00148    1.51756
 27 O    -1.21570   -0.00284   -0.59331
 28 O     1.21576   -0.00286   -0.59333
 29 O    -0.00005    0.00798   -0.25112
 30 O     0.00002    0.00178    0.36064
 31 Ru    0.00014    0.01501   -0.15777
 32 Ru    0.00003   -0.05290    0.18798
 33 O    -0.84916   -0.00237    0.01615
 34 O     0.84909   -0.00232    0.01611
 35 O    -0.00038   -0.01699   -0.13358
 36 O     0.00098   -0.03151   -0.01723
 37 Ru   -0.00168    0.15192    0.02178
 38 Ru    0.00016   -0.00584   -0.01686
 39 O    -0.00520    0.00725    0.00143
 40 O     0.00558    0.00709    0.00103
 41 O    -0.00246    0.01761    0.06718
 42 O    -0.00039   -0.00649   -0.01692
 43 Ru   -0.00546   -0.02972    0.14928
 44 Ru    0.01333    0.01257    0.08192
 45 O    -0.17716   -0.25735    0.11678
 46 O     0.17219   -0.24383    0.12563
 47 O     0.00884    0.00667   -0.07588
 48 O    -0.00003    0.02160    2.00027
 49 Ru    0.00006   -0.01424   -2.39926
 50 Ru   -0.00004    0.00766    1.49333
 51 O    -1.21556    0.00197   -0.59264
 52 O     1.21555    0.00197   -0.59265
 53 O    -0.00003    0.01069   -0.20857
 54 O     0.00000    0.01332    0.36870
 55 Ru    0.00015   -0.01377   -0.17014
 56 Ru    0.00010    0.07013    0.17048
 57 O    -0.86443   -0.00359    0.03986
 58 O     0.86431   -0.00360    0.03994
 59 O    -0.00041    0.02427   -0.11319
 60 O     0.00090    0.03942   -0.05336
 61 Ru    0.00003   -0.01847    0.01553
 62 Ru    0.00057   -0.00794   -0.01436
 63 O    -0.01035    0.00157   -0.00241
 64 O     0.01039    0.00160   -0.00223
 65 O     0.00008    0.00192    0.05157
 66 O     0.00059    0.02335   -0.01278
 67 Ru   -0.00433    0.00476    0.07804
 68 Ru   -0.00021   -0.07510    0.06455
 69 O     0.03390   -0.00360   -0.02327
 70 O    -0.03405   -0.00402   -0.02165
 71 O     0.00094   -0.01337   -0.06825
 72 N     0.09468   -0.20926   -0.00955
 73 O    -0.11057    0.05254    0.25373
 74 N     0.09869   -0.00336   -0.12353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.241327    2.841092   23.973564    ( 0.0000,  0.0000,  0.0000)
  73 O      3.000954    3.598145   25.009906    ( 0.0000,  0.0000,  0.0000)
  74 N      3.217105    2.533617   25.744590    ( 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  23:56:40  -3.49   +inf  -527.300156    3      1      
iter:   2  23:59:51  -3.58  -2.99  -527.697232    3      1      
iter:   3  00:03:02  -3.74  -2.24  -527.354138    2      1      
iter:   4  00:06:12  -4.01  -2.74  -527.289558    3      1      
iter:   5  00:09:20  -4.56  -3.11  -527.284862    3      1      
iter:   6  00:12:25  -4.91  -4.04  -527.284140    2      1      
iter:   7  00:15:28  -5.22  -4.21  -527.283356    2      1      
iter:   8  00:18:29  -5.39  -4.36  -527.282905    2      1      
iter:   9  00:21:29  -5.49  -4.36  -527.281562    2      1      
iter:  10  00:24:30  -5.92  -3.88  -527.284113    2      1      
iter:  11  00:27:40  -5.96  -3.96  -527.283081    3      1      
iter:  12  00:30:56  -6.18  -4.20  -527.282739    2      1      
iter:  13  00:34:12  -6.44  -4.65  -527.282977    2      1      
iter:  14  00:37:29  -6.64  -4.78  -527.283006    1      1      
iter:  15  00:40:45  -6.81  -4.87  -527.282717    2      1      
iter:  16  00:44:02  -6.93  -4.51  -527.283320    2      1      
iter:  17  00:47:18  -7.09  -4.48  -527.283073    2      1      
iter:  18  00:50:34  -7.22  -4.61  -527.282890    2      1      
iter:  19  00:53:50  -7.30  -4.82  -527.282973    2      1      
iter:  20  00:57:07  -7.31  -5.16  -527.282956    1      1      
iter:  21  01:00:25  -7.52  -5.21  -527.282863    2      1      

Converged after 21 iterations.

Dipole moment: (-54.186192, -38.155967, 0.226603) |e|*Ang

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

Kinetic:       +325.565124
Potential:     -489.872289
External:        +0.000000
XC:            -378.592171
Entropy (-ST):   -1.849864
Local:          +16.541406
--------------------------
Free energy:   -528.207794
Extrapolated:  -527.282863

Fermi level: -5.63401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64565    0.11757
  0   343     -5.63507    0.11170
  0   344     -5.62211    0.10451
  0   345     -5.61907    0.10283

  1   342     -5.75319    0.34091
  1   343     -5.66284    0.25404
  1   344     -5.64084    0.22981
  1   345     -5.60935    0.19496



Forces in eV/Ang:
  0 O     0.00008   -0.01800    2.00235
  1 Ru   -0.00003   -0.00401   -2.37895
  2 Ru   -0.00006   -0.00875    1.49276
  3 O    -1.15961    0.00104   -0.56704
  4 O     1.15965    0.00108   -0.56706
  5 O    -0.00004   -0.01766   -0.17476
  6 O     0.00002   -0.01566    0.36874
  7 Ru    0.00005    0.00064   -0.12791
  8 Ru    0.00018   -0.02253    0.15945
  9 O    -0.78844    0.00287    0.06671
 10 O     0.78847    0.00276    0.06673
 11 O    -0.00043   -0.01325   -0.09067
 12 O     0.00024   -0.00241    0.03950
 13 Ru   -0.00150   -0.13325    0.04428
 14 Ru    0.00054    0.00239   -0.02325
 15 O    -0.01371    0.00199    0.01076
 16 O     0.01398    0.00227    0.01061
 17 O     0.00518   -0.03198    0.15395
 18 O     0.00035    0.00792   -0.01610
 19 Ru    0.00173    0.03561    0.17016
 20 Ru   -0.01886    0.11693   -1.23668
 21 O    -0.18163    0.24917    0.22413
 22 O     0.17831    0.24730    0.22494
 23 O     0.00405   -0.00872   -0.20973
 24 O    -0.00002   -0.00245    1.98201
 25 Ru   -0.00004    0.01855   -2.40914
 26 Ru   -0.00004    0.00118    1.51835
 27 O    -1.21564   -0.00273   -0.59334
 28 O     1.21570   -0.00275   -0.59336
 29 O    -0.00005    0.00777   -0.25097
 30 O     0.00002    0.00170    0.36053
 31 Ru    0.00014    0.01514   -0.15778
 32 Ru    0.00003   -0.05304    0.18792
 33 O    -0.84919   -0.00232    0.01616
 34 O     0.84912   -0.00227    0.01613
 35 O    -0.00038   -0.01702   -0.13345
 36 O     0.00100   -0.03161   -0.01743
 37 Ru   -0.00168    0.15181    0.02111
 38 Ru    0.00017   -0.00595   -0.01755
 39 O    -0.00531    0.00727    0.00111
 40 O     0.00568    0.00710    0.00071
 41 O    -0.00248    0.01743    0.06643
 42 O    -0.00039   -0.00665   -0.01685
 43 Ru   -0.00547   -0.02923    0.14575
 44 Ru    0.01341    0.01314    0.08291
 45 O    -0.17743   -0.25809    0.11682
 46 O     0.17218   -0.24429    0.12591
 47 O     0.00903    0.00641   -0.07600
 48 O    -0.00003    0.02141    2.00017
 49 Ru    0.00006   -0.01476   -2.39895
 50 Ru   -0.00004    0.00744    1.49402
 51 O    -1.21555    0.00172   -0.59269
 52 O     1.21555    0.00172   -0.59271
 53 O    -0.00003    0.01054   -0.20834
 54 O     0.00000    0.01326    0.36892
 55 Ru    0.00015   -0.01410   -0.17006
 56 Ru    0.00010    0.07004    0.17061
 57 O    -0.86445   -0.00370    0.03992
 58 O     0.86433   -0.00371    0.04001
 59 O    -0.00041    0.02426   -0.11303
 60 O     0.00092    0.03947   -0.05364
 61 Ru    0.00002   -0.01858    0.01482
 62 Ru    0.00059   -0.00800   -0.01502
 63 O    -0.01046    0.00153   -0.00273
 64 O     0.01049    0.00155   -0.00255
 65 O     0.00008    0.00192    0.05092
 66 O     0.00062    0.02344   -0.01268
 67 Ru   -0.00443    0.00471    0.07431
 68 Ru   -0.00018   -0.07532    0.06417
 69 O     0.03395   -0.00365   -0.02407
 70 O    -0.03413   -0.00409   -0.02241
 71 O     0.00097   -0.01327   -0.06870
 72 N     0.09814   -0.18280    0.03609
 73 O    -0.09959    0.06458    0.25633
 74 N     0.07142    0.00962   -0.16953

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.245670    2.846540   23.974882    ( 0.0000,  0.0000,  0.0000)
  73 O      2.997481    3.595082   25.015249    ( 0.0000,  0.0000,  0.0000)
  74 N      3.216445    2.528982   25.747653    ( 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  01:17:42  -3.51   +inf  -527.356919    3      1      
iter:   2  01:20:51  -2.99  -2.69  -530.819013    3      1      
iter:   3  01:23:57  -3.35  -1.77  -527.290880    3      1      
iter:   4  01:26:55  -3.89  -3.05  -527.291804    2      1      
iter:   5  01:29:55  -4.39  -3.38  -527.288039    3      1      
iter:   6  01:32:54  -4.88  -3.55  -527.286696    3      1      
iter:   7  01:35:52  -5.18  -3.94  -527.284759    2      1      
iter:   8  01:39:01  -5.37  -4.23  -527.283594    3      1      
iter:   9  01:42:17  -5.62  -4.31  -527.283228    2      1      
iter:  10  01:45:32  -5.86  -4.43  -527.283437    2      1      
iter:  11  01:48:48  -6.06  -4.55  -527.283830    2      1      
iter:  12  01:52:04  -6.42  -4.34  -527.282828    2      1      
iter:  13  01:55:21  -6.51  -4.19  -527.283877    2      1      
iter:  14  01:58:38  -6.77  -4.42  -527.283761    2      1      
iter:  15  02:01:54  -6.86  -4.38  -527.283588    2      1      
iter:  16  02:05:10  -7.14  -4.80  -527.283503    2      1      
iter:  17  02:08:26  -7.39  -5.00  -527.283459    2      1      
iter:  18  02:11:41  -7.55  -5.15  -527.283175    2      1      

Converged after 18 iterations.

Dipole moment: (-54.187294, -38.156716, 0.229448) |e|*Ang

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

Kinetic:       +325.504323
Potential:     -489.833592
External:        +0.000000
XC:            -378.569860
Entropy (-ST):   -1.849634
Local:          +16.540771
--------------------------
Free energy:   -528.207992
Extrapolated:  -527.283175

Fermi level: -5.63163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64332    0.11760
  0   343     -5.63285    0.11179
  0   344     -5.61959    0.10443
  0   345     -5.61655    0.10275

  1   342     -5.75087    0.34097
  1   343     -5.66035    0.25392
  1   344     -5.63848    0.22984
  1   345     -5.60678    0.19475



Forces in eV/Ang:
  0 O     0.00008   -0.01828    2.00215
  1 Ru   -0.00003   -0.00403   -2.37968
  2 Ru   -0.00006   -0.00906    1.49319
  3 O    -1.15984    0.00102   -0.56722
  4 O     1.15988    0.00106   -0.56725
  5 O    -0.00004   -0.01788   -0.17462
  6 O     0.00002   -0.01575    0.36879
  7 Ru    0.00005    0.00061   -0.12780
  8 Ru    0.00018   -0.02267    0.15941
  9 O    -0.78849    0.00285    0.06641
 10 O     0.78852    0.00275    0.06643
 11 O    -0.00043   -0.01329   -0.09064
 12 O     0.00025   -0.00248    0.03927
 13 Ru   -0.00155   -0.13339    0.04353
 14 Ru    0.00054    0.00234   -0.02413
 15 O    -0.01377    0.00198    0.01026
 16 O     0.01404    0.00227    0.01011
 17 O     0.00513   -0.03163    0.15251
 18 O     0.00032    0.00784   -0.01577
 19 Ru    0.00157    0.03522    0.16701
 20 Ru   -0.01856    0.11565   -1.23833
 21 O    -0.18162    0.24948    0.22373
 22 O     0.17827    0.24752    0.22459
 23 O     0.00430   -0.00879   -0.20946
 24 O    -0.00002   -0.00242    1.98188
 25 Ru   -0.00005    0.01827   -2.40947
 26 Ru   -0.00004    0.00121    1.51873
 27 O    -1.21590   -0.00285   -0.59357
 28 O     1.21596   -0.00287   -0.59359
 29 O    -0.00005    0.00778   -0.25078
 30 O     0.00002    0.00171    0.36077
 31 Ru    0.00014    0.01495   -0.15753
 32 Ru    0.00003   -0.05301    0.18801
 33 O    -0.84923   -0.00237    0.01592
 34 O     0.84917   -0.00231    0.01588
 35 O    -0.00038   -0.01700   -0.13340
 36 O     0.00101   -0.03163   -0.01765
 37 Ru   -0.00169    0.15181    0.02045
 38 Ru    0.00017   -0.00591   -0.01830
 39 O    -0.00536    0.00725    0.00060
 40 O     0.00573    0.00708    0.00021
 41 O    -0.00252    0.01737    0.06576
 42 O    -0.00037   -0.00664   -0.01657
 43 Ru   -0.00558   -0.02876    0.14246
 44 Ru    0.01353    0.01382    0.08375
 45 O    -0.17764   -0.25888    0.11686
 46 O     0.17214   -0.24477    0.12613
 47 O     0.00920    0.00635   -0.07622
 48 O    -0.00003    0.02166    1.99996
 49 Ru    0.00006   -0.01445   -2.39931
 50 Ru   -0.00004    0.00773    1.49450
 51 O    -1.21580    0.00186   -0.59291
 52 O     1.21580    0.00186   -0.59292
 53 O    -0.00003    0.01076   -0.20821
 54 O     0.00000    0.01335    0.36895
 55 Ru    0.00015   -0.01390   -0.16985
 56 Ru    0.00010    0.07016    0.17060
 57 O    -0.86449   -0.00365    0.03968
 58 O     0.86437   -0.00366    0.03977
 59 O    -0.00042    0.02429   -0.11297
 60 O     0.00093    0.03959   -0.05392
 61 Ru    0.00002   -0.01851    0.01414
 62 Ru    0.00060   -0.00799   -0.01581
 63 O    -0.01052    0.00155   -0.00322
 64 O     0.01054    0.00157   -0.00304
 65 O     0.00007    0.00193    0.05023
 66 O     0.00065    0.02347   -0.01234
 67 Ru   -0.00455    0.00472    0.07125
 68 Ru   -0.00014   -0.07556    0.06417
 69 O     0.03407   -0.00365   -0.02479
 70 O    -0.03427   -0.00410   -0.02308
 71 O     0.00099   -0.01317   -0.06882
 72 N     0.07463   -0.17828    0.07240
 73 O    -0.09760    0.08269    0.24031
 74 N     0.03741    0.02243   -0.20520

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.249922    2.851805   23.977002    ( 0.0000,  0.0000,  0.0000)
  73 O      2.993381    3.593040   25.020735    ( 0.0000,  0.0000,  0.0000)
  74 N      3.215724    2.525185   25.749758    ( 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  02:44:51  -3.49   +inf  -527.502883    3      1      
iter:   2  02:47:50  -2.50  -2.44  -539.381674    3      1      
iter:   3  02:50:48  -2.91  -1.53  -527.448525    4      1      
iter:   4  02:53:46  -3.25  -2.44  -527.290144    3      1      
iter:   5  02:56:45  -3.82  -3.33  -527.290046    3      1      
iter:   6  02:59:51  -4.29  -3.57  -527.290693    3      1      
iter:   7  03:03:07  -4.87  -3.60  -527.287366    2      1      
iter:   8  03:06:23  -5.08  -4.06  -527.283632    3      1      
iter:   9  03:09:39  -5.37  -3.84  -527.283949    2      1      
iter:  10  03:12:55  -5.67  -4.23  -527.283803    2      1      
iter:  11  03:16:11  -5.91  -4.26  -527.284173    2      1      
iter:  12  03:19:27  -6.16  -4.43  -527.284451    2      1      
iter:  13  03:22:43  -6.40  -4.19  -527.283614    2      1      
iter:  14  03:25:58  -6.41  -4.14  -527.284918    2      1      
iter:  15  03:29:14  -6.72  -4.11  -527.284138    2      1      
iter:  16  03:32:30  -6.99  -4.83  -527.283928    2      1      
iter:  17  03:35:46  -7.37  -4.96  -527.283925    2      1      
iter:  18  03:39:02  -7.59  -5.07  -527.283890    2      1      

Converged after 18 iterations.

Dipole moment: (-54.188474, -38.157325, 0.230539) |e|*Ang

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

Kinetic:       +325.427385
Potential:     -489.773257
External:        +0.000000
XC:            -378.553751
Entropy (-ST):   -1.849137
Local:          +16.540301
--------------------------
Free energy:   -528.208459
Extrapolated:  -527.283890

Fermi level: -5.62997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64159    0.11756
  0   343     -5.63104    0.11170
  0   344     -5.61811    0.10453
  0   345     -5.61509    0.10286

  1   342     -5.74905    0.34084
  1   343     -5.65908    0.25434
  1   344     -5.63681    0.22982
  1   345     -5.60545    0.19511



Forces in eV/Ang:
  0 O     0.00009   -0.01827    2.00477
  1 Ru   -0.00004   -0.00407   -2.37687
  2 Ru   -0.00006   -0.00902    1.49391
  3 O    -1.15972    0.00100   -0.56666
  4 O     1.15977    0.00104   -0.56668
  5 O    -0.00004   -0.01785   -0.17521
  6 O     0.00002   -0.01573    0.36950
  7 Ru    0.00005    0.00058   -0.12701
  8 Ru    0.00018   -0.02266    0.16046
  9 O    -0.78853    0.00285    0.06690
 10 O     0.78855    0.00274    0.06692
 11 O    -0.00043   -0.01330   -0.09055
 12 O     0.00025   -0.00244    0.03981
 13 Ru   -0.00160   -0.13318    0.04440
 14 Ru    0.00054    0.00233   -0.02303
 15 O    -0.01407    0.00199    0.01044
 16 O     0.01434    0.00230    0.01030
 17 O     0.00520   -0.03131    0.15159
 18 O     0.00032    0.00787   -0.01618
 19 Ru    0.00154    0.03508    0.17119
 20 Ru   -0.01882    0.11507   -1.23907
 21 O    -0.18234    0.24954    0.22505
 22 O     0.17888    0.24764    0.22611
 23 O     0.00489   -0.00888   -0.20656
 24 O    -0.00002   -0.00235    1.98446
 25 Ru   -0.00005    0.01834   -2.40668
 26 Ru   -0.00004    0.00128    1.51946
 27 O    -1.21579   -0.00283   -0.59300
 28 O     1.21585   -0.00285   -0.59303
 29 O    -0.00005    0.00785   -0.25138
 30 O     0.00002    0.00174    0.36141
 31 Ru    0.00014    0.01499   -0.15672
 32 Ru    0.00002   -0.05300    0.18904
 33 O    -0.84926   -0.00236    0.01641
 34 O     0.84919   -0.00230    0.01638
 35 O    -0.00038   -0.01701   -0.13330
 36 O     0.00102   -0.03161   -0.01711
 37 Ru   -0.00170    0.15144    0.02138
 38 Ru    0.00017   -0.00596   -0.01729
 39 O    -0.00566    0.00724    0.00081
 40 O     0.00602    0.00706    0.00042
 41 O    -0.00254    0.01729    0.06597
 42 O    -0.00035   -0.00666   -0.01693
 43 Ru   -0.00549   -0.02835    0.14704
 44 Ru    0.01369    0.01390    0.08306
 45 O    -0.17867   -0.25950    0.11792
 46 O     0.17282   -0.24523    0.12779
 47 O     0.00946    0.00639   -0.07402
 48 O    -0.00003    0.02157    2.00255
 49 Ru    0.00007   -0.01449   -2.39661
 50 Ru   -0.00004    0.00761    1.49522
 51 O    -1.21568    0.00186   -0.59233
 52 O     1.21568    0.00187   -0.59235
 53 O    -0.00003    0.01066   -0.20879
 54 O     0.00000    0.01330    0.36959
 55 Ru    0.00015   -0.01393   -0.16909
 56 Ru    0.00010    0.07013    0.17170
 57 O    -0.86452   -0.00366    0.04013
 58 O     0.86440   -0.00367    0.04023
 59 O    -0.00042    0.02431   -0.11287
 60 O     0.00095    0.03958   -0.05334
 61 Ru    0.00003   -0.01847    0.01497
 62 Ru    0.00061   -0.00794   -0.01471
 63 O    -0.01083    0.00156   -0.00298
 64 O     0.01085    0.00157   -0.00280
 65 O     0.00007    0.00195    0.05033
 66 O     0.00068    0.02344   -0.01272
 67 Ru   -0.00468    0.00448    0.07608
 68 Ru   -0.00010   -0.07574    0.06302
 69 O     0.03360   -0.00352   -0.02434
 70 O    -0.03382   -0.00401   -0.02259
 71 O     0.00104   -0.01305   -0.06615
 72 N     0.08753   -0.17166    0.10632
 73 O    -0.09193    0.06767    0.23786
 74 N     0.02337    0.03111   -0.25618

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.253892    2.857044   23.979987    ( 0.0000,  0.0000,  0.0000)
  73 O      2.988986    3.591731   25.026612    ( 0.0000,  0.0000,  0.0000)
  74 N      3.214415    2.522141   25.751188    ( 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  04:03:14  -3.55   +inf  -527.287470    2      1      
iter:   2  04:06:17  -4.11  -3.44  -527.285935    3      1      
iter:   3  04:09:21  -4.29  -3.18  -527.318758    3      1      
iter:   4  04:12:23  -4.44  -2.92  -527.285766    3      1      
iter:   5  04:15:34  -4.74  -3.21  -527.285183    3      1      
iter:   6  04:18:51  -5.03  -4.49  -527.285080    2      1      
iter:   7  04:22:07  -5.22  -4.51  -527.284593    2      1      
iter:   8  04:25:22  -5.55  -4.38  -527.284656    2      1      
iter:   9  04:28:37  -5.77  -4.62  -527.284765    2      1      
iter:  10  04:31:53  -6.07  -4.81  -527.284345    2      1      
iter:  11  04:35:09  -6.32  -4.34  -527.284954    2      1      
iter:  12  04:38:24  -6.64  -4.58  -527.285023    2      1      
iter:  13  04:41:39  -6.81  -4.61  -527.284831    2      1      
iter:  14  04:44:54  -7.10  -5.11  -527.284898    2      1      
iter:  15  04:48:10  -7.17  -5.04  -527.284850    2      1      
iter:  16  04:51:25  -7.30  -5.21  -527.284619    2      1      
iter:  17  04:54:41  -7.76  -4.67  -527.284873    2      1      

Converged after 17 iterations.

Dipole moment: (-54.189798, -38.157789, 0.232063) |e|*Ang

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

Kinetic:       +325.468237
Potential:     -489.813659
External:        +0.000000
XC:            -378.556315
Entropy (-ST):   -1.848878
Local:          +16.541302
--------------------------
Free energy:   -528.209312
Extrapolated:  -527.284873

Fermi level: -5.62865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64022    0.11753
  0   343     -5.62967    0.11168
  0   344     -5.61683    0.10455
  0   345     -5.61382    0.10289

  1   342     -5.74766    0.34079
  1   343     -5.65786    0.25445
  1   344     -5.63544    0.22977
  1   345     -5.60420    0.19519



Forces in eV/Ang:
  0 O     0.00009   -0.01829    2.00403
  1 Ru   -0.00004   -0.00416   -2.37526
  2 Ru   -0.00007   -0.00908    1.49311
  3 O    -1.15938    0.00093   -0.56636
  4 O     1.15943    0.00097   -0.56639
  5 O    -0.00004   -0.01785   -0.17414
  6 O     0.00002   -0.01576    0.37011
  7 Ru    0.00005    0.00052   -0.12649
  8 Ru    0.00018   -0.02269    0.16103
  9 O    -0.78846    0.00281    0.06737
 10 O     0.78848    0.00271    0.06739
 11 O    -0.00043   -0.01326   -0.09031
 12 O     0.00025   -0.00247    0.03990
 13 Ru   -0.00165   -0.13316    0.04469
 14 Ru    0.00054    0.00236   -0.02264
 15 O    -0.01383    0.00194    0.01091
 16 O     0.01409    0.00226    0.01079
 17 O     0.00524   -0.03098    0.15132
 18 O     0.00032    0.00792   -0.01675
 19 Ru    0.00153    0.03491    0.17130
 20 Ru   -0.01934    0.11510   -1.23798
 21 O    -0.18244    0.24968    0.22564
 22 O     0.17889    0.24779    0.22682
 23 O     0.00548   -0.00911   -0.20794
 24 O    -0.00002   -0.00226    1.98377
 25 Ru   -0.00005    0.01841   -2.40502
 26 Ru   -0.00004    0.00138    1.51864
 27 O    -1.21545   -0.00277   -0.59270
 28 O     1.21552   -0.00279   -0.59273
 29 O    -0.00005    0.00794   -0.25039
 30 O     0.00002    0.00177    0.36195
 31 Ru    0.00014    0.01506   -0.15623
 32 Ru    0.00002   -0.05297    0.18961
 33 O    -0.84920   -0.00232    0.01689
 34 O     0.84913   -0.00227    0.01685
 35 O    -0.00038   -0.01699   -0.13306
 36 O     0.00104   -0.03150   -0.01714
 37 Ru   -0.00171    0.15130    0.02167
 38 Ru    0.00017   -0.00593   -0.01692
 39 O    -0.00544    0.00728    0.00131
 40 O     0.00579    0.00711    0.00093
 41 O    -0.00256    0.01729    0.06699
 42 O    -0.00035   -0.00667   -0.01748
 43 Ru   -0.00534   -0.02794    0.14759
 44 Ru    0.01381    0.01381    0.08364
 45 O    -0.17907   -0.26027    0.11842
 46 O     0.17292   -0.24578    0.12869
 47 O     0.00973    0.00663   -0.07627
 48 O    -0.00003    0.02151    2.00183
 49 Ru    0.00007   -0.01446   -2.39507
 50 Ru   -0.00004    0.00756    1.49441
 51 O    -1.21534    0.00187   -0.59202
 52 O     1.21533    0.00187   -0.59204
 53 O    -0.00003    0.01059   -0.20776
 54 O     0.00000    0.01330    0.37016
 55 Ru    0.00015   -0.01391   -0.16857
 56 Ru    0.00010    0.07012    0.17220
 57 O    -0.86445   -0.00366    0.04059
 58 O     0.86433   -0.00367    0.04068
 59 O    -0.00042    0.02426   -0.11266
 60 O     0.00097    0.03953   -0.05336
 61 Ru    0.00003   -0.01848    0.01521
 62 Ru    0.00063   -0.00801   -0.01433
 63 O    -0.01062    0.00157   -0.00248
 64 O     0.01063    0.00158   -0.00229
 65 O     0.00007    0.00191    0.05097
 66 O     0.00070    0.02339   -0.01336
 67 Ru   -0.00481    0.00423    0.07659
 68 Ru   -0.00005   -0.07602    0.06266
 69 O     0.03368   -0.00338   -0.02391
 70 O    -0.03393   -0.00389   -0.02211
 71 O     0.00108   -0.01303   -0.06752
 72 N     0.08335   -0.17034    0.10214
 73 O    -0.08095    0.07062    0.21801
 74 N     0.01215    0.00411   -0.26103

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.258844    2.862169   23.983270    ( 0.0000,  0.0000,  0.0000)
  73 O      2.983587    3.590970   25.032513    ( 0.0000,  0.0000,  0.0000)
  74 N      3.214063    2.519726   25.751595    ( 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  05:30:35  -3.49   +inf  -527.291450    2      1      
iter:   2  05:33:33  -3.40  -2.95  -528.436168    3      1      
iter:   3  05:36:37  -3.64  -2.09  -527.290376    3      1      
iter:   4  05:39:48  -4.12  -3.23  -527.288634    3      1      
iter:   5  05:43:05  -4.58  -3.72  -527.286951    3      1      
iter:   6  05:46:23  -4.76  -3.96  -527.285851    2      1      
iter:   7  05:49:39  -5.11  -4.31  -527.286153    2      1      
iter:   8  05:52:55  -5.38  -4.31  -527.285317    2      1      
iter:   9  05:56:10  -5.55  -4.26  -527.285509    2      1      
iter:  10  05:59:26  -6.02  -4.39  -527.286069    2      1      
iter:  11  06:02:41  -6.38  -4.63  -527.285983    2      1      
iter:  12  06:05:56  -6.54  -4.75  -527.285655    2      1      
iter:  13  06:09:12  -6.92  -4.52  -527.286149    2      1      
iter:  14  06:12:28  -6.94  -4.58  -527.285926    2      1      
iter:  15  06:15:43  -7.21  -4.90  -527.285796    2      1      
iter:  16  06:18:59  -7.46  -5.05  -527.285817    2      1      

Converged after 16 iterations.

Dipole moment: (-54.191332, -38.158221, 0.232935) |e|*Ang

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

Kinetic:       +325.473089
Potential:     -489.818354
External:        +0.000000
XC:            -378.557645
Entropy (-ST):   -1.849359
Local:          +16.541772
--------------------------
Free energy:   -528.210497
Extrapolated:  -527.285817

Fermi level: -5.62815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.63971    0.11752
  0   343     -5.62925    0.11172
  0   344     -5.61633    0.10455
  0   345     -5.61331    0.10288

  1   342     -5.74727    0.34087
  1   343     -5.65717    0.25423
  1   344     -5.63495    0.22977
  1   345     -5.60363    0.19511



Forces in eV/Ang:
  0 O     0.00009   -0.01825    2.00283
  1 Ru   -0.00004   -0.00417   -2.37765
  2 Ru   -0.00007   -0.00903    1.49252
  3 O    -1.15951    0.00096   -0.56673
  4 O     1.15957    0.00100   -0.56675
  5 O    -0.00004   -0.01784   -0.17477
  6 O     0.00002   -0.01573    0.36911
  7 Ru    0.00005    0.00053   -0.12778
  8 Ru    0.00018   -0.02267    0.15980
  9 O    -0.78849    0.00285    0.06700
 10 O     0.78851    0.00274    0.06702
 11 O    -0.00043   -0.01327   -0.09079
 12 O     0.00025   -0.00247    0.03973
 13 Ru   -0.00172   -0.13332    0.04448
 14 Ru    0.00054    0.00238   -0.02282
 15 O    -0.01369    0.00197    0.01105
 16 O     0.01396    0.00230    0.01094
 17 O     0.00532   -0.03070    0.15061
 18 O     0.00032    0.00798   -0.01635
 19 Ru    0.00146    0.03495    0.17120
 20 Ru   -0.01973    0.11554   -1.23723
 21 O    -0.18245    0.25000    0.22567
 22 O     0.17882    0.24805    0.22691
 23 O     0.00582   -0.00920   -0.20884
 24 O    -0.00002   -0.00229    1.98253
 25 Ru   -0.00005    0.01846   -2.40745
 26 Ru   -0.00004    0.00137    1.51806
 27 O    -1.21559   -0.00277   -0.59304
 28 O     1.21565   -0.00279   -0.59307
 29 O    -0.00005    0.00792   -0.25102
 30 O     0.00002    0.00173    0.36097
 31 Ru    0.00014    0.01507   -0.15758
 32 Ru    0.00002   -0.05298    0.18833
 33 O    -0.84922   -0.00236    0.01653
 34 O     0.84915   -0.00230    0.01649
 35 O    -0.00038   -0.01703   -0.13359
 36 O     0.00105   -0.03151   -0.01755
 37 Ru   -0.00175    0.15142    0.02157
 38 Ru    0.00017   -0.00594   -0.01704
 39 O    -0.00531    0.00724    0.00149
 40 O     0.00567    0.00706    0.00110
 41 O    -0.00262    0.01729    0.06763
 42 O    -0.00033   -0.00682   -0.01712
 43 Ru   -0.00538   -0.02746    0.14851
 44 Ru    0.01409    0.01334    0.08567
 45 O    -0.17949   -0.26117    0.11837
 46 O     0.17309   -0.24627    0.12894
 47 O     0.01000    0.00661   -0.07782
 48 O    -0.00003    0.02149    2.00059
 49 Ru    0.00007   -0.01451   -2.39748
 50 Ru   -0.00004    0.00753    1.49380
 51 O    -1.21547    0.00184   -0.59238
 52 O     1.21547    0.00185   -0.59240
 53 O    -0.00003    0.01058   -0.20841
 54 O     0.00000    0.01330    0.36915
 55 Ru    0.00015   -0.01393   -0.16994
 56 Ru    0.00010    0.07012    0.17090
 57 O    -0.86447   -0.00365    0.04022
 58 O     0.86434   -0.00367    0.04032
 59 O    -0.00043    0.02430   -0.11320
 60 O     0.00098    0.03957   -0.05373
 61 Ru    0.00003   -0.01854    0.01499
 62 Ru    0.00064   -0.00802   -0.01451
 63 O    -0.01047    0.00156   -0.00236
 64 O     0.01047    0.00157   -0.00217
 65 O     0.00007    0.00193    0.05117
 66 O     0.00073    0.02343   -0.01306
 67 Ru   -0.00499    0.00374    0.07693
 68 Ru   -0.00003   -0.07635    0.06340
 69 O     0.03392   -0.00327   -0.02429
 70 O    -0.03418   -0.00380   -0.02245
 71 O     0.00111   -0.01291   -0.06809
 72 N     0.06176   -0.15291    0.07517
 73 O    -0.08407    0.06827    0.18378
 74 N     0.00530    0.01359   -0.22821

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.263227    2.867248   23.986431    ( 0.0000,  0.0000,  0.0000)
  73 O      2.978390    3.590305   25.038522    ( 0.0000,  0.0000,  0.0000)
  74 N      3.213135    2.517096   25.752393    ( 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  06:49:43  -3.52   +inf  -527.287967    3      1      
iter:   2  06:52:42  -4.03  -3.47  -527.317205    3      1      
iter:   3  06:55:40  -4.26  -2.72  -527.298332    2      1      
iter:   4  06:58:39  -4.51  -3.21  -527.286719    3      1      
iter:   5  07:01:40  -4.75  -3.55  -527.286951    3      1      
iter:   6  07:04:55  -4.91  -4.26  -527.286519    2      1      
iter:   7  07:08:10  -5.26  -4.35  -527.287280    2      1      
iter:   8  07:11:26  -5.43  -4.17  -527.286341    2      1      
iter:   9  07:14:41  -5.88  -4.17  -527.286693    2      1      
iter:  10  07:17:56  -6.14  -4.81  -527.286490    2      1      
iter:  11  07:21:11  -6.36  -4.61  -527.286592    2      1      
iter:  12  07:24:26  -6.51  -4.69  -527.286731    2      1      
iter:  13  07:27:42  -6.76  -4.87  -527.286805    2      1      
iter:  14  07:30:57  -7.29  -4.79  -527.286314    2      1      
iter:  15  07:34:13  -7.22  -4.38  -527.286763    2      1      
iter:  16  07:37:29  -7.61  -5.15  -527.286733    2      1      

Converged after 16 iterations.

Dipole moment: (-54.192703, -38.158495, 0.233205) |e|*Ang

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

Kinetic:       +325.446081
Potential:     -489.801892
External:        +0.000000
XC:            -378.548197
Entropy (-ST):   -1.849630
Local:          +16.542090
--------------------------
Free energy:   -528.211548
Extrapolated:  -527.286733

Fermi level: -5.62777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.63927    0.11749
  0   343     -5.62885    0.11171
  0   344     -5.61591    0.10453
  0   345     -5.61290    0.10286

  1   342     -5.74677    0.34077
  1   343     -5.65689    0.25435
  1   344     -5.63453    0.22973
  1   345     -5.60326    0.19512



Forces in eV/Ang:
  0 O     0.00009   -0.01835    2.00340
  1 Ru   -0.00004   -0.00421   -2.37632
  2 Ru   -0.00007   -0.00914    1.49255
  3 O    -1.15922    0.00093   -0.56661
  4 O     1.15927    0.00097   -0.56663
  5 O    -0.00004   -0.01790   -0.17453
  6 O     0.00002   -0.01577    0.36953
  7 Ru    0.00005    0.00051   -0.12694
  8 Ru    0.00018   -0.02268    0.16066
  9 O    -0.78843    0.00283    0.06729
 10 O     0.78845    0.00272    0.06731
 11 O    -0.00042   -0.01324   -0.09035
 12 O     0.00025   -0.00247    0.03991
 13 Ru   -0.00178   -0.13307    0.04480
 14 Ru    0.00055    0.00248   -0.02278
 15 O    -0.01377    0.00195    0.01084
 16 O     0.01404    0.00229    0.01072
 17 O     0.00537   -0.03041    0.14984
 18 O     0.00031    0.00808   -0.01653
 19 Ru    0.00129    0.03489    0.16961
 20 Ru   -0.01960    0.11605   -1.23733
 21 O    -0.18268    0.25021    0.22556
 22 O     0.17900    0.24814    0.22674
 23 O     0.00562   -0.00907   -0.20939
 24 O    -0.00002   -0.00222    1.98310
 25 Ru   -0.00005    0.01838   -2.40597
 26 Ru   -0.00004    0.00143    1.51810
 27 O    -1.21531   -0.00280   -0.59295
 28 O     1.21537   -0.00282   -0.59298
 29 O    -0.00005    0.00796   -0.25076
 30 O     0.00002    0.00177    0.36143
 31 Ru    0.00014    0.01506   -0.15664
 32 Ru    0.00002   -0.05296    0.18927
 33 O    -0.84915   -0.00234    0.01682
 34 O     0.84909   -0.00229    0.01678
 35 O    -0.00039   -0.01702   -0.13310
 36 O     0.00106   -0.03144   -0.01736
 37 Ru   -0.00178    0.15118    0.02202
 38 Ru    0.00018   -0.00600   -0.01698
 39 O    -0.00541    0.00730    0.00129
 40 O     0.00578    0.00713    0.00088
 41 O    -0.00268    0.01728    0.06800
 42 O    -0.00031   -0.00694   -0.01724
 43 Ru   -0.00554   -0.02680    0.14831
 44 Ru    0.01424    0.01296    0.08600
 45 O    -0.18024   -0.26183    0.11885
 46 O     0.17362   -0.24643    0.12908
 47 O     0.01021    0.00659   -0.07902
 48 O    -0.00003    0.02153    2.00116
 49 Ru    0.00007   -0.01439   -2.39608
 50 Ru   -0.00004    0.00758    1.49386
 51 O    -1.21519    0.00190   -0.59228
 52 O     1.21519    0.00191   -0.59230
 53 O    -0.00003    0.01060   -0.20816
 54 O     0.00000    0.01332    0.36954
 55 Ru    0.00015   -0.01392   -0.16902
 56 Ru    0.00010    0.07011    0.17178
 57 O    -0.86441   -0.00365    0.04050
 58 O     0.86428   -0.00367    0.04060
 59 O    -0.00043    0.02426   -0.11274
 60 O     0.00099    0.03953   -0.05349
 61 Ru    0.00003   -0.01867    0.01526
 62 Ru    0.00066   -0.00805   -0.01450
 63 O    -0.01059    0.00152   -0.00255
 64 O     0.01058    0.00153   -0.00236
 65 O     0.00005    0.00194    0.05111
 66 O     0.00078    0.02340   -0.01318
 67 Ru   -0.00513    0.00314    0.07610
 68 Ru   -0.00002   -0.07679    0.06266
 69 O     0.03380   -0.00327   -0.02450
 70 O    -0.03403   -0.00381   -0.02262
 71 O     0.00112   -0.01299   -0.06845
 72 N     0.05927   -0.11973    0.10148
 73 O    -0.11058    0.06016    0.17655
 74 N     0.00102    0.03399   -0.22870

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.267907    2.872221   23.991213    ( 0.0000,  0.0000,  0.0000)
  73 O      2.971116    3.591280   25.045862    ( 0.0000,  0.0000,  0.0000)
  74 N      3.212298    2.516031   25.751610    ( 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  08:16:55  -3.33   +inf  -527.286098    2      1      
iter:   2  08:19:53  -3.78  -3.35  -527.430471    3      1      
iter:   3  08:22:51  -4.06  -2.55  -527.286822    3      1      
iter:   4  08:25:53  -4.35  -3.40  -527.288768    3      1      
iter:   5  08:29:09  -4.49  -4.00  -527.288604    2      1      
iter:   6  08:32:24  -4.77  -4.21  -527.289441    2      1      
iter:   7  08:35:40  -5.01  -4.13  -527.288952    2      1      
iter:   8  08:38:56  -5.23  -4.31  -527.287468    2      1      
iter:   9  08:42:12  -5.52  -3.77  -527.288826    2      1      
iter:  10  08:45:28  -5.77  -4.12  -527.290189    3      1      
iter:  11  08:48:43  -5.87  -3.89  -527.288502    2      1      
iter:  12  08:52:00  -6.10  -4.55  -527.288722    2      1      
iter:  13  08:55:15  -6.25  -4.67  -527.288926    2      1      
iter:  14  08:58:34  -6.42  -4.62  -527.288430    2      1      
iter:  15  09:01:59  -6.67  -4.40  -527.288924    2      1      
iter:  16  09:05:23  -6.86  -4.60  -527.288880    2      1      
iter:  17  09:08:47  -7.23  -4.81  -527.288613    2      1      
iter:  18  09:12:12  -6.99  -4.76  -527.288706    2      1      
iter:  19  09:15:35  -7.07  -5.06  -527.288773    2      1      
iter:  20  09:18:53  -7.15  -5.21  -527.288614    2      1      
iter:  21  09:22:09  -7.55  -4.80  -527.288823    2      1      

Converged after 21 iterations.

Dipole moment: (-54.194572, -38.158675, 0.232216) |e|*Ang

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

Kinetic:       +325.435334
Potential:     -489.791650
External:        +0.000000
XC:            -378.549412
Entropy (-ST):   -1.850620
Local:          +16.542215
--------------------------
Free energy:   -528.214133
Extrapolated:  -527.288823

Fermi level: -5.62846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.63986    0.11744
  0   343     -5.62947    0.11167
  0   344     -5.61662    0.10454
  0   345     -5.61360    0.10287

  1   342     -5.74735    0.34068
  1   343     -5.65770    0.25447
  1   344     -5.63516    0.22966
  1   345     -5.60401    0.19518



Forces in eV/Ang:
  0 O     0.00009   -0.01840    2.00397
  1 Ru   -0.00004   -0.00420   -2.37523
  2 Ru   -0.00007   -0.00920    1.49268
  3 O    -1.15914    0.00093   -0.56640
  4 O     1.15919    0.00097   -0.56643
  5 O    -0.00004   -0.01791   -0.17434
  6 O     0.00003   -0.01579    0.36979
  7 Ru    0.00004    0.00050   -0.12677
  8 Ru    0.00019   -0.02273    0.16097
  9 O    -0.78846    0.00283    0.06739
 10 O     0.78849    0.00272    0.06741
 11 O    -0.00043   -0.01327   -0.09047
 12 O     0.00024   -0.00253    0.03994
 13 Ru   -0.00185   -0.13292    0.04481
 14 Ru    0.00054    0.00239   -0.02271
 15 O    -0.01378    0.00191    0.01089
 16 O     0.01405    0.00226    0.01078
 17 O     0.00559   -0.03024    0.14890
 18 O     0.00027    0.00809   -0.01683
 19 Ru    0.00114    0.03509    0.17157
 20 Ru   -0.02025    0.11727   -1.23550
 21 O    -0.18305    0.25049    0.22610
 22 O     0.17934    0.24824    0.22722
 23 O     0.00548   -0.00943   -0.21036
 24 O    -0.00002   -0.00222    1.98370
 25 Ru   -0.00005    0.01831   -2.40482
 26 Ru   -0.00004    0.00143    1.51820
 27 O    -1.21523   -0.00281   -0.59276
 28 O     1.21529   -0.00283   -0.59279
 29 O    -0.00005    0.00796   -0.25060
 30 O     0.00002    0.00176    0.36170
 31 Ru    0.00013    0.01501   -0.15650
 32 Ru    0.00002   -0.05295    0.18962
 33 O    -0.84918   -0.00236    0.01690
 34 O     0.84912   -0.00230    0.01686
 35 O    -0.00038   -0.01701   -0.13322
 36 O     0.00107   -0.03135   -0.01752
 37 Ru   -0.00183    0.15088    0.02213
 38 Ru    0.00016   -0.00598   -0.01694
 39 O    -0.00543    0.00728    0.00130
 40 O     0.00580    0.00710    0.00088
 41 O    -0.00274    0.01741    0.06887
 42 O    -0.00032   -0.00702   -0.01753
 43 Ru   -0.00569   -0.02634    0.15154
 44 Ru    0.01460    0.01201    0.08636
 45 O    -0.18108   -0.26288    0.11914
 46 O     0.17431   -0.24683    0.12901
 47 O     0.01052    0.00684   -0.08118
 48 O    -0.00004    0.02157    2.00171
 49 Ru    0.00007   -0.01432   -2.39493
 50 Ru   -0.00004    0.00764    1.49399
 51 O    -1.21511    0.00192   -0.59208
 52 O     1.21511    0.00193   -0.59210
 53 O    -0.00003    0.01061   -0.20795
 54 O     0.00000    0.01333    0.36980
 55 Ru    0.00016   -0.01385   -0.16886
 56 Ru    0.00010    0.07015    0.17212
 57 O    -0.86444   -0.00363    0.04059
 58 O     0.86430   -0.00366    0.04069
 59 O    -0.00043    0.02428   -0.11285
 60 O     0.00100    0.03953   -0.05346
 61 Ru    0.00004   -0.01866    0.01520
 62 Ru    0.00066   -0.00797   -0.01442
 63 O    -0.01061    0.00158   -0.00251
 64 O     0.01059    0.00159   -0.00233
 65 O     0.00005    0.00202    0.05121
 66 O     0.00080    0.02344   -0.01355
 67 Ru   -0.00537    0.00243    0.07851
 68 Ru    0.00004   -0.07713    0.06213
 69 O     0.03376   -0.00298   -0.02465
 70 O    -0.03396   -0.00353   -0.02270
 71 O     0.00113   -0.01278   -0.06855
 72 N     0.05999   -0.04641    0.11678
 73 O    -0.11809    0.04167    0.11019
 74 N     0.00246    0.01784   -0.16085

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.272690    2.877229   23.996639    ( 0.0000,  0.0000,  0.0000)
  73 O      2.963474    3.592456   25.053352    ( 0.0000,  0.0000,  0.0000)
  74 N      3.211335    2.514674   25.750709    ( 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  09:41:51  -3.30   +inf  -527.303682    2      1      
iter:   2  09:45:14  -3.15  -2.82  -529.258200    3      1      
iter:   3  09:48:37  -3.44  -1.97  -527.300657    3      1      
iter:   4  09:52:00  -3.96  -3.06  -527.294182    3      1      
iter:   5  09:55:24  -4.39  -3.61  -527.292246    2      1      
iter:   6  09:58:47  -4.55  -3.74  -527.290214    2      1      
iter:   7  10:02:09  -5.00  -4.12  -527.291206    2      1      
iter:   8  10:05:32  -4.97  -3.96  -527.289888    2      1      
iter:   9  10:08:56  -5.35  -4.19  -527.289703    2      1      
iter:  10  10:12:19  -5.69  -4.09  -527.290174    2      1      
iter:  11  10:15:45  -5.89  -4.32  -527.291096    2      1      
iter:  12  10:19:07  -6.06  -4.05  -527.289970    2      1      
iter:  13  10:22:29  -6.42  -4.52  -527.290113    2      1      
iter:  14  10:25:50  -6.54  -4.65  -527.290393    2      1      
iter:  15  10:29:11  -6.57  -4.56  -527.290303    2      1      
iter:  16  10:32:33  -6.88  -4.71  -527.290036    2      1      
iter:  17  10:35:53  -7.01  -4.65  -527.290321    2      1      
iter:  18  10:39:14  -7.26  -4.84  -527.290232    2      1      
iter:  19  10:42:35  -7.15  -5.04  -527.290126    2      1      
iter:  20  10:45:55  -7.40  -5.00  -527.290235    2      1      

Converged after 20 iterations.

Dipole moment: (-54.196426, -38.158745, 0.230316) |e|*Ang

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

Kinetic:       +325.415525
Potential:     -489.772654
External:        +0.000000
XC:            -378.548808
Entropy (-ST):   -1.851998
Local:          +16.541702
--------------------------
Free energy:   -528.216234
Extrapolated:  -527.290235

Fermi level: -5.63047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64177    0.11739
  0   343     -5.63143    0.11165
  0   344     -5.61869    0.10458
  0   345     -5.61567    0.10291

  1   342     -5.74942    0.34074
  1   343     -5.65951    0.25427
  1   344     -5.63714    0.22964
  1   345     -5.60602    0.19520



Forces in eV/Ang:
  0 O     0.00009   -0.01825    2.00312
  1 Ru   -0.00003   -0.00415   -2.37749
  2 Ru   -0.00007   -0.00902    1.49199
  3 O    -1.15939    0.00095   -0.56677
  4 O     1.15945    0.00100   -0.56679
  5 O    -0.00004   -0.01780   -0.17471
  6 O     0.00003   -0.01575    0.36920
  7 Ru    0.00004    0.00052   -0.12738
  8 Ru    0.00020   -0.02269    0.16016
  9 O    -0.78846    0.00284    0.06707
 10 O     0.78849    0.00272    0.06709
 11 O    -0.00043   -0.01326   -0.09071
 12 O     0.00024   -0.00253    0.04019
 13 Ru   -0.00193   -0.13316    0.04481
 14 Ru    0.00054    0.00237   -0.02270
 15 O    -0.01368    0.00187    0.01115
 16 O     0.01396    0.00224    0.01105
 17 O     0.00587   -0.03007    0.14803
 18 O     0.00028    0.00814   -0.01660
 19 Ru    0.00116    0.03520    0.17385
 20 Ru   -0.02136    0.11885   -1.23232
 21 O    -0.18339    0.25071    0.22653
 22 O     0.17955    0.24844    0.22773
 23 O     0.00580   -0.00959   -0.21147
 24 O    -0.00003   -0.00228    1.98281
 25 Ru   -0.00005    0.01841   -2.40731
 26 Ru   -0.00004    0.00137    1.51753
 27 O    -1.21547   -0.00277   -0.59309
 28 O     1.21554   -0.00279   -0.59312
 29 O    -0.00005    0.00792   -0.25099
 30 O     0.00002    0.00175    0.36107
 31 Ru    0.00013    0.01508   -0.15719
 32 Ru    0.00002   -0.05294    0.18880
 33 O    -0.84917   -0.00235    0.01657
 34 O     0.84911   -0.00229    0.01653
 35 O    -0.00038   -0.01700   -0.13347
 36 O     0.00109   -0.03129   -0.01758
 37 Ru   -0.00189    0.15109    0.02222
 38 Ru    0.00015   -0.00589   -0.01684
 39 O    -0.00534    0.00728    0.00153
 40 O     0.00573    0.00710    0.00111
 41 O    -0.00280    0.01760    0.07004
 42 O    -0.00033   -0.00699   -0.01734
 43 Ru   -0.00555   -0.02566    0.15543
 44 Ru    0.01489    0.01102    0.08896
 45 O    -0.18199   -0.26379    0.11929
 46 O     0.17494   -0.24725    0.12929
 47 O     0.01089    0.00715   -0.08337
 48 O    -0.00004    0.02149    2.00088
 49 Ru    0.00008   -0.01447   -2.39732
 50 Ru   -0.00004    0.00753    1.49329
 51 O    -1.21536    0.00185   -0.59244
 52 O     1.21535    0.00186   -0.59246
 53 O    -0.00003    0.01054   -0.20832
 54 O     0.00000    0.01332    0.36925
 55 Ru    0.00016   -0.01394   -0.16951
 56 Ru    0.00011    0.07009    0.17129
 57 O    -0.86443   -0.00364    0.04027
 58 O     0.86428   -0.00367    0.04037
 59 O    -0.00043    0.02427   -0.11313
 60 O     0.00102    0.03949   -0.05337
 61 Ru    0.00005   -0.01874    0.01528
 62 Ru    0.00066   -0.00804   -0.01430
 63 O    -0.01051    0.00158   -0.00231
 64 O     0.01048    0.00159   -0.00212
 65 O     0.00005    0.00203    0.05157
 66 O     0.00082    0.02335   -0.01345
 67 Ru   -0.00559    0.00159    0.08187
 68 Ru    0.00008   -0.07771    0.06323
 69 O     0.03382   -0.00273   -0.02482
 70 O    -0.03401   -0.00329   -0.02282
 71 O     0.00117   -0.01281   -0.06879
 72 N     0.02625   -0.02168    0.10191
 73 O    -0.09252   -0.00924    0.05120
 74 N     0.00151    0.02268   -0.09835

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.277603    2.881868   24.002643    ( 0.0000,  0.0000,  0.0000)
  73 O      2.954876    3.593488   25.061178    ( 0.0000,  0.0000,  0.0000)
  74 N      3.210683    2.514064   25.749431    ( 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  11:08:17  -3.24   +inf  -527.287075    3      1      
iter:   2  11:11:39  -3.62  -3.23  -527.583171    3      1      
iter:   3  11:15:02  -3.89  -2.39  -527.290934    3      1      
iter:   4  11:18:25  -4.24  -3.33  -527.290834    3      1      
iter:   5  11:21:48  -4.38  -3.86  -527.291503    3      1      
iter:   6  11:25:12  -4.64  -4.00  -527.289965    2      1      
iter:   7  11:28:36  -4.78  -3.79  -527.291439    2      1      
iter:   8  11:31:58  -5.25  -4.16  -527.290867    2      1      
iter:   9  11:35:22  -5.46  -4.33  -527.290257    2      1      
iter:  10  11:38:39  -5.67  -4.09  -527.291097    2      1      
iter:  11  11:41:59  -5.79  -4.07  -527.292094    3      1      
iter:  12  11:45:19  -6.06  -3.98  -527.290833    2      1      
iter:  13  11:48:39  -6.26  -4.67  -527.291214    2      1      
iter:  14  11:51:59  -6.32  -4.42  -527.290897    2      1      
iter:  15  11:55:19  -6.42  -4.74  -527.290863    2      1      
iter:  16  11:58:39  -6.73  -4.83  -527.291050    2      1      
iter:  17  12:02:04  -7.16  -4.54  -527.291075    2      1      
iter:  18  12:05:27  -7.06  -4.70  -527.290692    2      1      
iter:  19  12:08:50  -7.42  -4.65  -527.290890    2      1      

Converged after 19 iterations.

Dipole moment: (-54.198587, -38.158846, 0.228852) |e|*Ang

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

Kinetic:       +325.439359
Potential:     -489.784204
External:        +0.000000
XC:            -378.560996
Entropy (-ST):   -1.853716
Local:          +16.541808
--------------------------
Free energy:   -528.217748
Extrapolated:  -527.290890

Fermi level: -5.63170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64289    0.11732
  0   343     -5.63267    0.11165
  0   344     -5.61983    0.10453
  0   345     -5.61678    0.10284

  1   342     -5.75052    0.34064
  1   343     -5.66074    0.25427
  1   344     -5.63830    0.22955
  1   345     -5.60716    0.19509



Forces in eV/Ang:
  0 O     0.00010   -0.01844    2.00344
  1 Ru   -0.00003   -0.00408   -2.37690
  2 Ru   -0.00007   -0.00923    1.49256
  3 O    -1.15933    0.00098   -0.56665
  4 O     1.15938    0.00102   -0.56668
  5 O    -0.00005   -0.01794   -0.17452
  6 O     0.00003   -0.01581    0.36933
  7 Ru    0.00004    0.00059   -0.12709
  8 Ru    0.00022   -0.02279    0.16050
  9 O    -0.78848    0.00285    0.06711
 10 O     0.78851    0.00274    0.06714
 11 O    -0.00043   -0.01330   -0.09053
 12 O     0.00023   -0.00258    0.04025
 13 Ru   -0.00203   -0.13268    0.04434
 14 Ru    0.00054    0.00234   -0.02302
 15 O    -0.01373    0.00189    0.01095
 16 O     0.01402    0.00228    0.01086
 17 O     0.00619   -0.02991    0.14663
 18 O     0.00027    0.00819   -0.01699
 19 Ru    0.00125    0.03565    0.17249
 20 Ru   -0.02287    0.12058   -1.23024
 21 O    -0.18380    0.25112    0.22630
 22 O     0.17984    0.24884    0.22761
 23 O     0.00621   -0.00990   -0.21330
 24 O    -0.00003   -0.00233    1.98322
 25 Ru   -0.00005    0.01811   -2.40644
 26 Ru   -0.00004    0.00130    1.51801
 27 O    -1.21542   -0.00289   -0.59301
 28 O     1.21549   -0.00291   -0.59304
 29 O    -0.00005    0.00787   -0.25076
 30 O     0.00002    0.00174    0.36134
 31 Ru    0.00013    0.01488   -0.15679
 32 Ru    0.00002   -0.05300    0.18926
 33 O    -0.84917   -0.00241    0.01662
 34 O     0.84912   -0.00235    0.01659
 35 O    -0.00038   -0.01704   -0.13327
 36 O     0.00111   -0.03125   -0.01769
 37 Ru   -0.00198    0.15052    0.02192
 38 Ru    0.00014   -0.00604   -0.01721
 39 O    -0.00540    0.00722    0.00133
 40 O     0.00580    0.00703    0.00090
 41 O    -0.00288    0.01771    0.07050
 42 O    -0.00033   -0.00734   -0.01772
 43 Ru   -0.00533   -0.02530    0.15561
 44 Ru    0.01525    0.00964    0.08996
 45 O    -0.18301   -0.26496    0.11862
 46 O     0.17566   -0.24789    0.12884
 47 O     0.01131    0.00709   -0.08638
 48 O    -0.00004    0.02172    2.00121
 49 Ru    0.00008   -0.01425   -2.39639
 50 Ru   -0.00004    0.00780    1.49383
 51 O    -1.21532    0.00194   -0.59236
 52 O     1.21531    0.00195   -0.59239
 53 O    -0.00004    0.01072   -0.20808
 54 O     0.00000    0.01339    0.36940
 55 Ru    0.00017   -0.01382   -0.16912
 56 Ru    0.00012    0.07025    0.17166
 57 O    -0.86444   -0.00361    0.04031
 58 O     0.86428   -0.00364    0.04041
 59 O    -0.00043    0.02433   -0.11297
 60 O     0.00104    0.03953   -0.05327
 61 Ru    0.00006   -0.01879    0.01471
 62 Ru    0.00067   -0.00785   -0.01468
 63 O    -0.01055    0.00161   -0.00251
 64 O     0.01052    0.00162   -0.00231
 65 O     0.00004    0.00213    0.05106
 66 O     0.00085    0.02359   -0.01390
 67 Ru   -0.00582    0.00075    0.08034
 68 Ru    0.00009   -0.07798    0.06266
 69 O     0.03377   -0.00242   -0.02576
 70 O    -0.03394   -0.00300   -0.02370
 71 O     0.00121   -0.01234   -0.06961
 72 N     0.02002    0.03893    0.09749
 73 O    -0.05485   -0.02794   -0.02949
 74 N     0.00212   -0.00645   -0.00150

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.283157    2.886263   24.010715    ( 0.0000,  0.0000,  0.0000)
  73 O      2.944934    3.595490   25.069740    ( 0.0000,  0.0000,  0.0000)
  74 N      3.210130    2.513743   25.747453    ( 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  12:20:04  -3.10   +inf  -527.287596    2      1      
iter:   2  12:23:24  -3.65  -3.59  -527.304926    3      1      
iter:   3  12:26:48  -3.96  -3.08  -527.287380    3      1      
iter:   4  12:30:10  -4.17  -3.24  -527.290614    3      1      
iter:   5  12:33:32  -4.24  -3.76  -527.290231    2      1      
iter:   6  12:36:56  -4.51  -4.13  -527.290704    2      1      
iter:   7  12:40:18  -4.68  -3.98  -527.290393    2      1      
iter:   8  12:43:42  -4.90  -4.11  -527.291562    2      1      
iter:   9  12:47:02  -5.33  -3.84  -527.288735    2      1      
iter:  10  12:50:22  -5.57  -3.63  -527.290896    2      1      
iter:  11  12:53:41  -5.72  -4.07  -527.290181    2      1      
iter:  12  12:57:02  -5.86  -4.37  -527.290282    2      1      
iter:  13  13:00:22  -5.91  -4.48  -527.290120    2      1      
iter:  14  13:03:37  -6.03  -4.52  -527.290653    2      1      
iter:  15  13:06:54  -6.42  -4.28  -527.289510    2      1      
iter:  16  13:10:14  -6.44  -4.09  -527.290593    2      1      
iter:  17  13:13:37  -6.63  -4.38  -527.290257    2      1      
iter:  18  13:17:00  -6.64  -4.76  -527.290314    2      1      
iter:  19  13:20:24  -6.71  -4.90  -527.290215    2      1      
iter:  20  13:23:47  -6.75  -4.93  -527.290388    2      1      
iter:  21  13:27:10  -7.01  -4.71  -527.289805    2      1      
iter:  22  13:30:35  -7.26  -4.33  -527.290395    2      1      
iter:  23  13:33:59  -7.35  -4.70  -527.290224    2      1      
iter:  24  13:37:21  -7.57  -4.99  -527.290253    2      1      

Converged after 24 iterations.

Dipole moment: (-54.200950, -38.158591, 0.225109) |e|*Ang

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

Kinetic:       +325.480794
Potential:     -489.805312
External:        +0.000000
XC:            -378.580451
Entropy (-ST):   -1.856462
Local:          +16.542948
--------------------------
Free energy:   -528.218483
Extrapolated:  -527.290253

Fermi level: -5.63505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64609    0.11724
  0   343     -5.63592    0.11159
  0   344     -5.62321    0.10454
  0   345     -5.62015    0.10285

  1   342     -5.75378    0.34056
  1   343     -5.66407    0.25424
  1   344     -5.64157    0.22946
  1   345     -5.61054    0.19512



Forces in eV/Ang:
  0 O     0.00010   -0.01848    2.00348
  1 Ru   -0.00002   -0.00394   -2.37731
  2 Ru   -0.00008   -0.00927    1.49241
  3 O    -1.15929    0.00103   -0.56668
  4 O     1.15934    0.00108   -0.56671
  5 O    -0.00005   -0.01794   -0.17451
  6 O     0.00003   -0.01583    0.36926
  7 Ru    0.00004    0.00067   -0.12705
  8 Ru    0.00023   -0.02280    0.16040
  9 O    -0.78846    0.00287    0.06700
 10 O     0.78850    0.00275    0.06703
 11 O    -0.00044   -0.01328   -0.09061
 12 O     0.00023   -0.00259    0.04035
 13 Ru   -0.00214   -0.13248    0.04450
 14 Ru    0.00054    0.00234   -0.02301
 15 O    -0.01371    0.00186    0.01086
 16 O     0.01401    0.00226    0.01076
 17 O     0.00657   -0.02980    0.14559
 18 O     0.00025    0.00830   -0.01715
 19 Ru    0.00104    0.03596    0.17466
 20 Ru   -0.02353    0.12310   -1.22548
 21 O    -0.18427    0.25152    0.22672
 22 O     0.18023    0.24899    0.22783
 23 O     0.00557   -0.01010   -0.21459
 24 O    -0.00003   -0.00245    1.98329
 25 Ru   -0.00005    0.01790   -2.40679
 26 Ru   -0.00004    0.00117    1.51784
 27 O    -1.21539   -0.00298   -0.59304
 28 O     1.21546   -0.00300   -0.59307
 29 O    -0.00005    0.00778   -0.25073
 30 O     0.00002    0.00171    0.36138
 31 Ru    0.00013    0.01479   -0.15677
 32 Ru    0.00002   -0.05304    0.18927
 33 O    -0.84915   -0.00243    0.01652
 34 O     0.84909   -0.00236    0.01648
 35 O    -0.00038   -0.01704   -0.13330
 36 O     0.00113   -0.03114   -0.01780
 37 Ru   -0.00207    0.15030    0.02225
 38 Ru    0.00012   -0.00606   -0.01717
 39 O    -0.00541    0.00724    0.00119
 40 O     0.00583    0.00705    0.00074
 41 O    -0.00297    0.01791    0.07179
 42 O    -0.00033   -0.00744   -0.01786
 43 Ru   -0.00558   -0.02454    0.15947
 44 Ru    0.01569    0.00823    0.09028
 45 O    -0.18407   -0.26607    0.11896
 46 O     0.17650   -0.24799    0.12824
 47 O     0.01177    0.00737   -0.08941
 48 O    -0.00004    0.02189    2.00128
 49 Ru    0.00008   -0.01418   -2.39655
 50 Ru   -0.00004    0.00798    1.49366
 51 O    -1.21531    0.00196   -0.59242
 52 O     1.21530    0.00197   -0.59244
 53 O    -0.00004    0.01082   -0.20801
 54 O     0.00000    0.01343    0.36940
 55 Ru    0.00018   -0.01381   -0.16906
 56 Ru    0.00013    0.07030    0.17161
 57 O    -0.86442   -0.00360    0.04023
 58 O     0.86425   -0.00364    0.04033
 59 O    -0.00043    0.02432   -0.11304
 60 O     0.00106    0.03944   -0.05315
 61 Ru    0.00007   -0.01893    0.01486
 62 Ru    0.00067   -0.00783   -0.01463
 63 O    -0.01055    0.00161   -0.00266
 64 O     0.01051    0.00162   -0.00246
 65 O     0.00002    0.00221    0.05118
 66 O     0.00088    0.02355   -0.01414
 67 Ru   -0.00609   -0.00044    0.08334
 68 Ru    0.00015   -0.07854    0.06299
 69 O     0.03371   -0.00217   -0.02595
 70 O    -0.03384   -0.00276   -0.02381
 71 O     0.00122   -0.01228   -0.06988
 72 N     0.04126    0.07211    0.03223
 73 O    -0.03462   -0.09574   -0.08700
 74 N    -0.00067   -0.03364    0.09439

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.289219    2.890450   24.017884    ( 0.0000,  0.0000,  0.0000)
  73 O      2.935602    3.595889   25.077753    ( 0.0000,  0.0000,  0.0000)
  74 N      3.209504    2.512526   25.746448    ( 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  13:49:21  -3.18   +inf  -527.284596    3      1      
iter:   2  13:52:44  -3.70  -3.56  -527.361150    3      1      
iter:   3  13:56:06  -4.00  -2.72  -527.287675    2      1      
iter:   4  13:59:27  -4.23  -3.90  -527.288998    2      1      
iter:   5  14:02:47  -4.29  -4.09  -527.289057    2      1      
iter:   6  14:06:08  -4.57  -4.03  -527.289553    3      1      
iter:   7  14:09:20  -4.83  -3.77  -527.289140    3      1      
iter:   8  14:12:40  -5.12  -4.09  -527.292204    2      1      
iter:   9  14:15:59  -5.36  -3.64  -527.288390    2      1      
iter:  10  14:19:19  -5.69  -3.93  -527.289003    2      1      
iter:  11  14:22:42  -5.81  -4.32  -527.288936    2      1      
iter:  12  14:26:05  -5.96  -4.33  -527.289010    2      1      
iter:  13  14:29:28  -6.16  -4.19  -527.288941    2      1      
iter:  14  14:32:50  -6.29  -4.50  -527.289996    2      1      
iter:  15  14:36:14  -6.66  -4.09  -527.288704    2      1      
iter:  16  14:39:38  -6.52  -4.35  -527.289149    2      1      
iter:  17  14:43:02  -6.48  -4.78  -527.289152    2      1      
iter:  18  14:46:25  -6.52  -4.77  -527.289112    2      1      
iter:  19  14:49:48  -6.83  -4.70  -527.289097    2      1      
iter:  20  14:53:12  -7.04  -4.80  -527.289336    2      1      
iter:  21  14:56:34  -7.28  -4.56  -527.288803    2      1      
iter:  22  14:59:49  -7.36  -4.54  -527.289021    2      1      
iter:  23  15:03:09  -7.29  -5.04  -527.289053    2      1      
iter:  24  15:06:30  -7.38  -5.07  -527.289031    2      1      
iter:  25  15:09:50  -7.67  -5.01  -527.289045    2      1      

Converged after 25 iterations.

Dipole moment: (-54.203253, -38.158796, 0.222709) |e|*Ang

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

Kinetic:       +325.506330
Potential:     -489.816688
External:        +0.000000
XC:            -378.592069
Entropy (-ST):   -1.859154
Local:          +16.542959
--------------------------
Free energy:   -528.218622
Extrapolated:  -527.289045

Fermi level: -5.63715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64812    0.11720
  0   343     -5.63795    0.11156
  0   344     -5.62520    0.10448
  0   345     -5.62219    0.10282

  1   342     -5.75576    0.34046
  1   343     -5.66614    0.25421
  1   344     -5.64359    0.22938
  1   345     -5.61256    0.19504



Forces in eV/Ang:
  0 O     0.00010   -0.01819    2.00371
  1 Ru   -0.00002   -0.00434   -2.37660
  2 Ru   -0.00008   -0.00893    1.49260
  3 O    -1.15933    0.00087   -0.56658
  4 O     1.15938    0.00092   -0.56661
  5 O    -0.00006   -0.01771   -0.17426
  6 O     0.00004   -0.01575    0.36965
  7 Ru    0.00004    0.00040   -0.12690
  8 Ru    0.00025   -0.02265    0.16065
  9 O    -0.78851    0.00280    0.06723
 10 O     0.78855    0.00267    0.06726
 11 O    -0.00044   -0.01327   -0.09056
 12 O     0.00022   -0.00254    0.04035
 13 Ru   -0.00225   -0.13244    0.04413
 14 Ru    0.00054    0.00244   -0.02341
 15 O    -0.01371    0.00177    0.01077
 16 O     0.01403    0.00219    0.01068
 17 O     0.00690   -0.02958    0.14417
 18 O     0.00026    0.00844   -0.01727
 19 Ru    0.00096    0.03590    0.17425
 20 Ru   -0.02439    0.12516   -1.22189
 21 O    -0.18463    0.25174    0.22646
 22 O     0.18044    0.24915    0.22758
 23 O     0.00557   -0.01001   -0.21613
 24 O    -0.00003   -0.00209    1.98332
 25 Ru   -0.00005    0.01865   -2.40652
 26 Ru   -0.00004    0.00157    1.51821
 27 O    -1.21539   -0.00265   -0.59291
 28 O     1.21547   -0.00267   -0.59294
 29 O    -0.00006    0.00805   -0.25058
 30 O     0.00002    0.00181    0.36132
 31 Ru    0.00012    0.01528   -0.15671
 32 Ru    0.00002   -0.05280    0.18934
 33 O    -0.84919   -0.00230    0.01667
 34 O     0.84914   -0.00223    0.01664
 35 O    -0.00038   -0.01699   -0.13331
 36 O     0.00115   -0.03097   -0.01799
 37 Ru   -0.00216    0.15032    0.02198
 38 Ru    0.00010   -0.00592   -0.01748
 39 O    -0.00545    0.00736    0.00107
 40 O     0.00589    0.00717    0.00060
 41 O    -0.00305    0.01811    0.07247
 42 O    -0.00033   -0.00734   -0.01799
 43 Ru   -0.00562   -0.02348    0.16117
 44 Ru    0.01607    0.00733    0.09142
 45 O    -0.18517   -0.26673    0.11922
 46 O     0.17726   -0.24802    0.12818
 47 O     0.01221    0.00765   -0.09197
 48 O    -0.00004    0.02123    2.00138
 49 Ru    0.00008   -0.01452   -2.39678
 50 Ru   -0.00005    0.00723    1.49395
 51 O    -1.21527    0.00180   -0.59223
 52 O     1.21526    0.00182   -0.59226
 53 O    -0.00004    0.01033   -0.20781
 54 O     0.00000    0.01326    0.36954
 55 Ru    0.00019   -0.01403   -0.16908
 56 Ru    0.00014    0.06991    0.17174
 57 O    -0.86447   -0.00366    0.04033
 58 O     0.86428   -0.00370    0.04043
 59 O    -0.00043    0.02427   -0.11304
 60 O     0.00108    0.03925   -0.05314
 61 Ru    0.00008   -0.01913    0.01441
 62 Ru    0.00067   -0.00807   -0.01493
 63 O    -0.01059    0.00157   -0.00276
 64 O     0.01055    0.00158   -0.00255
 65 O     0.00001    0.00218    0.05102
 66 O     0.00092    0.02330   -0.01435
 67 Ru   -0.00636   -0.00151    0.08462
 68 Ru    0.00020   -0.07939    0.06293
 69 O     0.03367   -0.00207   -0.02633
 70 O    -0.03378   -0.00266   -0.02414
 71 O     0.00126   -0.01257   -0.07055
 72 N     0.03857    0.11831    0.02603
 73 O    -0.03875   -0.11915   -0.12649
 74 N     0.00026   -0.05272    0.16483

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.295418    2.894699   24.024881    ( 0.0000,  0.0000,  0.0000)
  73 O      2.926556    3.595676   25.085514    ( 0.0000,  0.0000,  0.0000)
  74 N      3.208871    2.510664   25.745788    ( 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  15:27:24  -3.20   +inf  -527.287337    2      1      
iter:   2  15:30:44  -3.75  -3.51  -527.288287    3      1      
iter:   3  15:34:03  -4.02  -3.03  -527.302457    3      1      
iter:   4  15:37:24  -4.25  -3.11  -527.286723    3      1      
iter:   5  15:40:48  -4.38  -3.68  -527.287598    2      1      
iter:   6  15:44:12  -4.54  -4.21  -527.287675    2      1      
iter:   7  15:47:34  -4.82  -4.17  -527.287978    2      1      
iter:   8  15:50:57  -5.00  -4.20  -527.286956    2      1      
iter:   9  15:54:21  -5.49  -3.94  -527.289780    2      1      
iter:  10  15:57:44  -5.66  -3.79  -527.286988    2      1      
iter:  11  16:01:07  -5.72  -3.78  -527.287758    2      1      
iter:  12  16:04:30  -6.10  -4.38  -527.287624    2      1      
iter:  13  16:07:53  -6.16  -4.55  -527.287756    2      1      
iter:  14  16:11:15  -6.20  -4.63  -527.287416    2      1      
iter:  15  16:14:38  -6.34  -4.51  -527.288578    2      1      
iter:  16  16:18:01  -6.55  -4.10  -527.287319    2      1      
iter:  17  16:21:21  -6.86  -4.25  -527.287737    2      1      
iter:  18  16:24:36  -6.84  -4.67  -527.287653    2      1      
iter:  19  16:27:56  -6.83  -5.05  -527.287689    2      1      
iter:  20  16:31:17  -6.89  -4.99  -527.287562    2      1      
iter:  21  16:34:38  -7.24  -4.98  -527.287898    2      1      
iter:  22  16:37:58  -7.33  -4.58  -527.287374    1      1      
iter:  23  16:41:19  -7.47  -4.50  -527.287644    2      1      

Converged after 23 iterations.

Dipole moment: (-54.205510, -38.158833, 0.219969) |e|*Ang

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

Kinetic:       +325.515272
Potential:     -489.816222
External:        +0.000000
XC:            -378.598210
Entropy (-ST):   -1.861911
Local:          +16.542472
--------------------------
Free energy:   -528.218599
Extrapolated:  -527.287644

Fermi level: -5.63933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65012    0.11710
  0   343     -5.64004    0.11151
  0   344     -5.62740    0.10449
  0   345     -5.62432    0.10279

  1   342     -5.75776    0.34031
  1   343     -5.66846    0.25436
  1   344     -5.64569    0.22928
  1   345     -5.61478    0.19508



Forces in eV/Ang:
  0 O     0.00010   -0.01840    2.00437
  1 Ru   -0.00001   -0.00388   -2.37542
  2 Ru   -0.00008   -0.00920    1.49308
  3 O    -1.15919    0.00101   -0.56621
  4 O     1.15924    0.00106   -0.56623
  5 O    -0.00006   -0.01784   -0.17401
  6 O     0.00004   -0.01580    0.36995
  7 Ru    0.00004    0.00070   -0.12628
  8 Ru    0.00026   -0.02277    0.16134
  9 O    -0.78854    0.00286    0.06754
 10 O     0.78858    0.00273    0.06758
 11 O    -0.00044   -0.01329   -0.09043
 12 O     0.00021   -0.00260    0.04043
 13 Ru   -0.00238   -0.13175    0.04395
 14 Ru    0.00054    0.00239   -0.02337
 15 O    -0.01376    0.00180    0.01066
 16 O     0.01409    0.00224    0.01058
 17 O     0.00730   -0.02938    0.14296
 18 O     0.00025    0.00851   -0.01767
 19 Ru    0.00117    0.03633    0.17491
 20 Ru   -0.02630    0.12730   -1.21846
 21 O    -0.18520    0.25213    0.22655
 22 O     0.18083    0.24962    0.22793
 23 O     0.00653   -0.01023   -0.21773
 24 O    -0.00003   -0.00247    1.98424
 25 Ru   -0.00005    0.01790   -2.40495
 26 Ru   -0.00004    0.00112    1.51851
 27 O    -1.21526   -0.00290   -0.59255
 28 O     1.21534   -0.00292   -0.59259
 29 O    -0.00006    0.00780   -0.25025
 30 O     0.00002    0.00173    0.36199
 31 Ru    0.00012    0.01482   -0.15602
 32 Ru    0.00002   -0.05304    0.19024
 33 O    -0.84921   -0.00240    0.01701
 34 O     0.84916   -0.00233    0.01698
 35 O    -0.00037   -0.01704   -0.13313
 36 O     0.00118   -0.03095   -0.01794
 37 Ru   -0.00225    0.14948    0.02200
 38 Ru    0.00009   -0.00616   -0.01750
 39 O    -0.00553    0.00728    0.00097
 40 O     0.00599    0.00708    0.00050
 41 O    -0.00311    0.01818    0.07329
 42 O    -0.00035   -0.00765   -0.01841
 43 Ru   -0.00506   -0.02321    0.16346
 44 Ru    0.01636    0.00594    0.09243
 45 O    -0.18635   -0.26774    0.11889
 46 O     0.17801   -0.24866    0.12869
 47 O     0.01269    0.00755   -0.09477
 48 O    -0.00005    0.02182    2.00220
 49 Ru    0.00009   -0.01423   -2.39457
 50 Ru   -0.00005    0.00796    1.49432
 51 O    -1.21519    0.00190   -0.59193
 52 O     1.21518    0.00192   -0.59195
 53 O    -0.00005    0.01071   -0.20746
 54 O     0.00001    0.01339    0.37008
 55 Ru    0.00019   -0.01386   -0.16832
 56 Ru    0.00014    0.07028    0.17255
 57 O    -0.86450   -0.00362    0.04071
 58 O     0.86430   -0.00367    0.04081
 59 O    -0.00043    0.02433   -0.11290
 60 O     0.00110    0.03930   -0.05296
 61 Ru    0.00009   -0.01912    0.01428
 62 Ru    0.00068   -0.00779   -0.01494
 63 O    -0.01066    0.00160   -0.00285
 64 O     0.01061    0.00161   -0.00264
 65 O     0.00001    0.00230    0.05092
 66 O     0.00093    0.02350   -0.01484
 67 Ru   -0.00659   -0.00227    0.08547
 68 Ru    0.00023   -0.07969    0.06195
 69 O     0.03355   -0.00178   -0.02696
 70 O    -0.03364   -0.00241   -0.02472
 71 O     0.00132   -0.01217   -0.07139
 72 N     0.01462    0.21543    0.01772
 73 O     0.00185   -0.13389   -0.20129
 74 N    -0.00253   -0.06659    0.25436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.301198    2.898998   24.030843    ( 0.0000,  0.0000,  0.0000)
  73 O      2.920430    3.594397   25.091738    ( 0.0000,  0.0000,  0.0000)
  74 N      3.208257    2.507028   25.745874    ( 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  16:52:40  -3.38   +inf  -527.293508    3      1      
iter:   2  16:56:05  -3.44  -2.92  -528.172043    3      1      
iter:   3  16:59:29  -3.60  -2.14  -527.294235    3      1      
iter:   4  17:02:51  -3.94  -3.00  -527.292790    3      1      
iter:   5  17:06:13  -4.57  -3.40  -527.287981    3      1      
iter:   6  17:09:35  -4.74  -3.91  -527.286777    2      1      
iter:   7  17:12:58  -4.98  -4.27  -527.286719    2      1      
iter:   8  17:16:21  -5.25  -4.27  -527.285990    2      1      
iter:   9  17:19:44  -5.44  -4.28  -527.285930    2      1      
iter:  10  17:23:07  -5.89  -4.14  -527.286965    2      1      
iter:  11  17:26:30  -6.17  -4.40  -527.286776    2      1      
iter:  12  17:29:54  -6.40  -4.61  -527.286182    2      1      
iter:  13  17:33:19  -6.61  -4.32  -527.286758    2      1      
iter:  14  17:36:41  -6.78  -4.56  -527.286671    2      1      
iter:  15  17:40:02  -7.01  -4.75  -527.286567    2      1      
iter:  16  17:43:18  -7.19  -5.10  -527.286519    1      1      
iter:  17  17:46:39  -7.21  -5.06  -527.286667    2      1      
iter:  18  17:49:59  -7.28  -4.80  -527.286362    2      1      
iter:  19  17:53:19  -7.59  -4.78  -527.286523    2      1      

Converged after 19 iterations.

Dipole moment: (-54.207066, -38.158933, 0.217965) |e|*Ang

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

Kinetic:       +325.522327
Potential:     -489.816588
External:        +0.000000
XC:            -378.602503
Entropy (-ST):   -1.863939
Local:          +16.542211
--------------------------
Free energy:   -528.218493
Extrapolated:  -527.286523

Fermi level: -5.64132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65206    0.11707
  0   343     -5.64201    0.11150
  0   344     -5.62938    0.10449
  0   345     -5.62633    0.10280

  1   342     -5.75979    0.34035
  1   343     -5.67030    0.25420
  1   344     -5.64767    0.22927
  1   345     -5.61674    0.19505



Forces in eV/Ang:
  0 O     0.00010   -0.01833    2.00379
  1 Ru   -0.00001   -0.00406   -2.37698
  2 Ru   -0.00008   -0.00911    1.49254
  3 O    -1.15933    0.00099   -0.56650
  4 O     1.15939    0.00104   -0.56653
  5 O    -0.00006   -0.01780   -0.17437
  6 O     0.00004   -0.01578    0.36951
  7 Ru    0.00004    0.00057   -0.12683
  8 Ru    0.00027   -0.02275    0.16073
  9 O    -0.78857    0.00283    0.06721
 10 O     0.78861    0.00270    0.06726
 11 O    -0.00045   -0.01330   -0.09076
 12 O     0.00021   -0.00259    0.04039
 13 Ru   -0.00246   -0.13198    0.04369
 14 Ru    0.00055    0.00241   -0.02355
 15 O    -0.01369    0.00175    0.01081
 16 O     0.01402    0.00220    0.01073
 17 O     0.00743   -0.02919    0.14180
 18 O     0.00025    0.00858   -0.01737
 19 Ru    0.00117    0.03601    0.17545
 20 Ru   -0.02665    0.12865   -1.21529
 21 O    -0.18539    0.25231    0.22664
 22 O     0.18091    0.24988    0.22818
 23 O     0.00699   -0.01011   -0.21822
 24 O    -0.00004   -0.00234    1.98353
 25 Ru   -0.00005    0.01816   -2.40662
 26 Ru   -0.00004    0.00128    1.51805
 27 O    -1.21541   -0.00285   -0.59284
 28 O     1.21549   -0.00287   -0.59287
 29 O    -0.00006    0.00788   -0.25066
 30 O     0.00002    0.00175    0.36146
 31 Ru    0.00012    0.01499   -0.15660
 32 Ru    0.00002   -0.05291    0.18963
 33 O    -0.84923   -0.00237    0.01670
 34 O     0.84919   -0.00230    0.01667
 35 O    -0.00037   -0.01702   -0.13347
 36 O     0.00120   -0.03084   -0.01812
 37 Ru   -0.00229    0.14968    0.02183
 38 Ru    0.00009   -0.00602   -0.01753
 39 O    -0.00548    0.00733    0.00111
 40 O     0.00594    0.00714    0.00063
 41 O    -0.00316    0.01825    0.07396
 42 O    -0.00034   -0.00752   -0.01812
 43 Ru   -0.00493   -0.02231    0.16535
 44 Ru    0.01651    0.00563    0.09438
 45 O    -0.18710   -0.26818    0.11942
 46 O     0.17841   -0.24890    0.12958
 47 O     0.01297    0.00774   -0.09596
 48 O    -0.00005    0.02161    2.00152
 49 Ru    0.00009   -0.01432   -2.39655
 50 Ru   -0.00005    0.00770    1.49385
 51 O    -1.21533    0.00188   -0.59222
 52 O     1.21531    0.00190   -0.59224
 53 O    -0.00005    0.01058   -0.20785
 54 O     0.00001    0.01336    0.36955
 55 Ru    0.00020   -0.01391   -0.16890
 56 Ru    0.00015    0.07013    0.17192
 57 O    -0.86452   -0.00362    0.04039
 58 O     0.86431   -0.00367    0.04050
 59 O    -0.00043    0.02432   -0.11325
 60 O     0.00112    0.03919   -0.05308
 61 Ru    0.00009   -0.01919    0.01415
 62 Ru    0.00069   -0.00795   -0.01500
 63 O    -0.01060    0.00160   -0.00272
 64 O     0.01054    0.00160   -0.00252
 65 O     0.00000    0.00230    0.05109
 66 O     0.00096    0.02330   -0.01460
 67 Ru   -0.00674   -0.00289    0.08764
 68 Ru    0.00025   -0.08037    0.06282
 69 O     0.03361   -0.00173   -0.02698
 70 O    -0.03368   -0.00237   -0.02470
 71 O     0.00137   -0.01245   -0.07183
 72 N     0.01953    0.20313   -0.07647
 73 O     0.00164   -0.14822   -0.19289
 74 N    -0.01100   -0.05551    0.27863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.308006    2.902611   24.036321    ( 0.0000,  0.0000,  0.0000)
  73 O      2.912546    3.592695   25.098664    ( 0.0000,  0.0000,  0.0000)
  74 N      3.207448    2.504243   25.745820    ( 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  18:33:11  -3.28   +inf  -527.279842    3      1      
iter:   2  18:36:34  -3.77  -3.44  -527.380886    2      1      
iter:   3  18:39:59  -4.02  -2.65  -527.281850    2      1      
iter:   4  18:43:22  -4.28  -3.37  -527.285299    3      1      
iter:   5  18:46:41  -4.48  -3.64  -527.284722    3      1      
iter:   6  18:49:59  -4.59  -4.17  -527.284440    2      1      
iter:   7  18:53:20  -4.92  -4.22  -527.285360    2      1      
iter:   8  18:56:42  -5.08  -4.02  -527.284327    2      1      
iter:   9  19:00:03  -5.49  -4.23  -527.284165    2      1      
iter:  10  19:03:24  -5.75  -4.23  -527.285671    2      1      
iter:  11  19:06:45  -5.97  -4.02  -527.284667    2      1      
iter:  12  19:10:06  -6.26  -4.29  -527.284275    2      1      
iter:  13  19:13:26  -6.44  -4.38  -527.284639    2      1      
iter:  14  19:16:48  -6.59  -4.92  -527.284536    2      1      
iter:  15  19:20:12  -6.77  -4.90  -527.284445    2      1      
iter:  16  19:23:34  -6.91  -4.76  -527.284829    2      1      
iter:  17  19:26:57  -7.11  -4.58  -527.284600    2      1      
iter:  18  19:30:21  -7.35  -4.69  -527.284434    2      1      
iter:  19  19:33:46  -7.49  -4.77  -527.284569    2      1      

Converged after 19 iterations.

Dipole moment: (-54.209163, -38.159443, 0.216508) |e|*Ang

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

Kinetic:       +325.477796
Potential:     -489.780022
External:        +0.000000
XC:            -378.591340
Entropy (-ST):   -1.866506
Local:          +16.542250
--------------------------
Free energy:   -528.217822
Extrapolated:  -527.284569

Fermi level: -5.64270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65334    0.11702
  0   343     -5.64328    0.11143
  0   344     -5.63081    0.10451
  0   345     -5.62781    0.10285

  1   342     -5.76111    0.34030
  1   343     -5.67165    0.25417
  1   344     -5.64899    0.22920
  1   345     -5.61818    0.19511



Forces in eV/Ang:
  0 O     0.00010   -0.01816    2.00381
  1 Ru   -0.00001   -0.00447   -2.37709
  2 Ru   -0.00009   -0.00890    1.49223
  3 O    -1.15938    0.00080   -0.56663
  4 O     1.15944    0.00086   -0.56666
  5 O    -0.00007   -0.01765   -0.17441
  6 O     0.00004   -0.01573    0.36955
  7 Ru    0.00004    0.00032   -0.12695
  8 Ru    0.00028   -0.02266    0.16058
  9 O    -0.78850    0.00276    0.06714
 10 O     0.78855    0.00263    0.06718
 11 O    -0.00045   -0.01327   -0.09070
 12 O     0.00021   -0.00254    0.04068
 13 Ru   -0.00257   -0.13195    0.04405
 14 Ru    0.00055    0.00247   -0.02311
 15 O    -0.01363    0.00169    0.01094
 16 O     0.01398    0.00217    0.01087
 17 O     0.00776   -0.02891    0.14074
 18 O     0.00024    0.00871   -0.01752
 19 Ru    0.00129    0.03602    0.17685
 20 Ru   -0.02817    0.13014   -1.21107
 21 O    -0.18583    0.25256    0.22686
 22 O     0.18119    0.25020    0.22863
 23 O     0.00777   -0.01024   -0.21935
 24 O    -0.00004   -0.00198    1.98340
 25 Ru   -0.00006    0.01877   -2.40700
 26 Ru   -0.00004    0.00170    1.51790
 27 O    -1.21543   -0.00256   -0.59295
 28 O     1.21552   -0.00259   -0.59298
 29 O    -0.00006    0.00816   -0.25077
 30 O     0.00002    0.00186    0.36113
 31 Ru    0.00012    0.01536   -0.15677
 32 Ru    0.00002   -0.05271    0.18929
 33 O    -0.84917   -0.00227    0.01658
 34 O     0.84913   -0.00219    0.01656
 35 O    -0.00037   -0.01699   -0.13347
 36 O     0.00122   -0.03066   -0.01799
 37 Ru   -0.00235    0.14963    0.02232
 38 Ru    0.00007   -0.00593   -0.01708
 39 O    -0.00547    0.00739    0.00123
 40 O     0.00594    0.00720    0.00074
 41 O    -0.00319    0.01836    0.07498
 42 O    -0.00035   -0.00748   -0.01834
 43 Ru   -0.00441   -0.02164    0.16823
 44 Ru    0.01668    0.00506    0.09578
 45 O    -0.18807   -0.26884    0.11939
 46 O     0.17895   -0.24923    0.13020
 47 O     0.01345    0.00796   -0.09821
 48 O    -0.00005    0.02110    2.00144
 49 Ru    0.00009   -0.01452   -2.39742
 50 Ru   -0.00005    0.00708    1.49364
 51 O    -1.21531    0.00178   -0.59226
 52 O     1.21530    0.00180   -0.59229
 53 O    -0.00005    0.01016   -0.20791
 54 O     0.00001    0.01321    0.36934
 55 Ru    0.00021   -0.01404   -0.16917
 56 Ru    0.00016    0.06985    0.17165
 57 O    -0.86447   -0.00366    0.04020
 58 O     0.86425   -0.00371    0.04031
 59 O    -0.00043    0.02428   -0.11325
 60 O     0.00115    0.03897   -0.05282
 61 Ru    0.00009   -0.01931    0.01456
 62 Ru    0.00070   -0.00811   -0.01454
 63 O    -0.01058    0.00158   -0.00263
 64 O     0.01052    0.00157   -0.00242
 65 O     0.00000    0.00229    0.05140
 66 O     0.00097    0.02312   -0.01487
 67 Ru   -0.00695   -0.00364    0.09023
 68 Ru    0.00030   -0.08099    0.06282
 69 O     0.03358   -0.00154   -0.02739
 70 O    -0.03365   -0.00221   -0.02505
 71 O     0.00143   -0.01245   -0.07211
 72 N     0.01144    0.26984   -0.04622
 73 O     0.04068   -0.15582   -0.27856
 74 N    -0.00452   -0.08665    0.32359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.314662    2.906477   24.041430    ( 0.0000,  0.0000,  0.0000)
  73 O      2.905526    3.590692   25.105218    ( 0.0000,  0.0000,  0.0000)
  74 N      3.206582    2.500861   25.746055    ( 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  19:54:26  -3.33   +inf  -527.276729    3      1      
iter:   2  19:57:48  -3.72  -3.27  -527.549985    3      1      
iter:   3  20:01:09  -3.93  -2.41  -527.281921    3      1      
iter:   4  20:04:31  -4.32  -3.27  -527.284060    3      1      
iter:   5  20:07:51  -4.57  -3.55  -527.283306    3      1      
iter:   6  20:11:11  -4.65  -4.12  -527.283000    2      1      
iter:   7  20:14:25  -4.96  -4.23  -527.282785    2      1      
iter:   8  20:17:45  -5.20  -4.32  -527.283038    2      1      
iter:   9  20:21:05  -5.31  -4.32  -527.281505    2      1      
iter:  10  20:24:25  -5.76  -3.80  -527.283307    2      1      
iter:  11  20:27:43  -6.08  -4.27  -527.282832    2      1      
iter:  12  20:31:03  -6.13  -4.62  -527.283136    2      1      
iter:  13  20:34:28  -6.62  -4.38  -527.283001    2      1      
iter:  14  20:37:50  -6.70  -4.60  -527.282816    2      1      
iter:  15  20:41:15  -6.96  -5.08  -527.282657    2      1      
iter:  16  20:44:40  -7.12  -4.91  -527.282898    2      1      
iter:  17  20:48:04  -7.36  -4.80  -527.282572    2      1      
iter:  18  20:51:27  -7.32  -4.71  -527.282870    2      1      
iter:  19  20:54:47  -7.36  -4.70  -527.282721    2      1      
iter:  20  20:58:08  -7.69  -5.03  -527.282703    2      1      

Converged after 20 iterations.

Dipole moment: (-54.211020, -38.159564, 0.215527) |e|*Ang

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

Kinetic:       +325.425984
Potential:     -489.739731
External:        +0.000000
XC:            -378.576321
Entropy (-ST):   -1.869049
Local:          +16.541890
--------------------------
Free energy:   -528.217227
Extrapolated:  -527.282703

Fermi level: -5.64373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65430    0.11698
  0   343     -5.64434    0.11145
  0   344     -5.63176    0.10447
  0   345     -5.62871    0.10278

  1   342     -5.76213    0.34030
  1   343     -5.67254    0.25402
  1   344     -5.64998    0.22917
  1   345     -5.61908    0.19498



Forces in eV/Ang:
  0 O     0.00010   -0.01839    2.00335
  1 Ru   -0.00000   -0.00406   -2.37846
  2 Ru   -0.00009   -0.00916    1.49228
  3 O    -1.15930    0.00098   -0.56671
  4 O     1.15936    0.00104   -0.56674
  5 O    -0.00007   -0.01783   -0.17448
  6 O     0.00004   -0.01581    0.36916
  7 Ru    0.00003    0.00054   -0.12726
  8 Ru    0.00029   -0.02278    0.16019
  9 O    -0.78854    0.00282    0.06688
 10 O     0.78859    0.00269    0.06693
 11 O    -0.00045   -0.01329   -0.09077
 12 O     0.00020   -0.00257    0.04046
 13 Ru   -0.00263   -0.13177    0.04340
 14 Ru    0.00054    0.00241   -0.02382
 15 O    -0.01361    0.00167    0.01065
 16 O     0.01397    0.00216    0.01057
 17 O     0.00788   -0.02869    0.13909
 18 O     0.00022    0.00865   -0.01753
 19 Ru    0.00087    0.03584    0.17629
 20 Ru   -0.02751    0.13112   -1.20744
 21 O    -0.18598    0.25291    0.22667
 22 O     0.18133    0.25032    0.22823
 23 O     0.00692   -0.01019   -0.21998
 24 O    -0.00004   -0.00235    1.98308
 25 Ru   -0.00006    0.01810   -2.40802
 26 Ru   -0.00004    0.00130    1.51777
 27 O    -1.21539   -0.00287   -0.59305
 28 O     1.21548   -0.00290   -0.59309
 29 O    -0.00006    0.00785   -0.25070
 30 O     0.00002    0.00174    0.36118
 31 Ru    0.00011    0.01500   -0.15701
 32 Ru    0.00001   -0.05284    0.18914
 33 O    -0.84919   -0.00238    0.01636
 34 O     0.84916   -0.00230    0.01634
 35 O    -0.00037   -0.01700   -0.13345
 36 O     0.00123   -0.03061   -0.01823
 37 Ru   -0.00238    0.14929    0.02176
 38 Ru    0.00005   -0.00594   -0.01767
 39 O    -0.00548    0.00738    0.00093
 40 O     0.00596    0.00719    0.00040
 41 O    -0.00325    0.01839    0.07507
 42 O    -0.00035   -0.00745   -0.01829
 43 Ru   -0.00494   -0.02087    0.16895
 44 Ru    0.01698    0.00494    0.09692
 45 O    -0.18859   -0.26943    0.12019
 46 O     0.17926   -0.24914    0.12972
 47 O     0.01359    0.00801   -0.09997
 48 O    -0.00005    0.02168    2.00107
 49 Ru    0.00010   -0.01425   -2.39792
 50 Ru   -0.00005    0.00773    1.49359
 51 O    -1.21533    0.00191   -0.59242
 52 O     1.21531    0.00193   -0.59244
 53 O    -0.00006    0.01062   -0.20787
 54 O     0.00001    0.01340    0.36924
 55 Ru    0.00021   -0.01389   -0.16929
 56 Ru    0.00016    0.07012    0.17142
 57 O    -0.86449   -0.00361    0.04005
 58 O     0.86427   -0.00367    0.04016
 59 O    -0.00043    0.02431   -0.11327
 60 O     0.00116    0.03895   -0.05300
 61 Ru    0.00011   -0.01926    0.01404
 62 Ru    0.00070   -0.00805   -0.01512
 63 O    -0.01058    0.00161   -0.00291
 64 O     0.01051    0.00160   -0.00271
 65 O    -0.00001    0.00235    0.05105
 66 O     0.00103    0.02312   -0.01489
 67 Ru   -0.00722   -0.00428    0.09056
 68 Ru    0.00037   -0.08147    0.06366
 69 O     0.03357   -0.00148   -0.02764
 70 O    -0.03360   -0.00213   -0.02529
 71 O     0.00142   -0.01252   -0.07260
 72 N    -0.01197    0.20896   -0.01532
 73 O     0.02393   -0.20640   -0.27774
 74 N    -0.00331   -0.08964    0.32192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.321210    2.909500   24.046101    ( 0.0000,  0.0000,  0.0000)
  73 O      2.898744    3.586933   25.111326    ( 0.0000,  0.0000,  0.0000)
  74 N      3.205644    2.496882   25.747055    ( 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  21:16:03  -3.34   +inf  -527.301459    3      1      
iter:   2  21:19:25  -3.48  -3.02  -528.013935    3      1      
iter:   3  21:22:46  -3.74  -2.10  -527.281735    3      1      
iter:   4  21:26:00  -4.16  -3.49  -527.283541    2      1      
iter:   5  21:29:20  -4.49  -3.81  -527.283024    3      1      
iter:   6  21:32:40  -4.74  -4.10  -527.282854    2      1      
iter:   7  21:36:01  -4.90  -4.22  -527.282698    2      1      
iter:   8  21:39:21  -5.18  -4.31  -527.281045    2      1      
iter:   9  21:42:42  -5.42  -3.95  -527.282314    2      1      
iter:  10  21:46:04  -5.61  -4.32  -527.282146    2      1      
iter:  11  21:49:29  -5.90  -4.79  -527.282042    2      1      
iter:  12  21:52:53  -6.15  -4.63  -527.282317    2      1      
iter:  13  21:56:13  -6.35  -4.78  -527.282165    2      1      
iter:  14  21:59:36  -6.50  -4.76  -527.282249    2      1      
iter:  15  22:02:59  -6.73  -4.91  -527.282262    2      1      
iter:  16  22:06:22  -6.88  -5.06  -527.282149    2      1      
iter:  17  22:09:46  -7.15  -4.91  -527.282253    2      1      
iter:  18  22:13:11  -7.41  -5.18  -527.282239    2      1      

Converged after 18 iterations.

Dipole moment: (-54.212917, -38.160034, 0.215658) |e|*Ang

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

Kinetic:       +325.392786
Potential:     -489.713231
External:        +0.000000
XC:            -378.567783
Entropy (-ST):   -1.870328
Local:          +16.541153
--------------------------
Free energy:   -528.217403
Extrapolated:  -527.282239

Fermi level: -5.64349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65393    0.11690
  0   343     -5.64398    0.11138
  0   344     -5.63160    0.10451
  0   345     -5.62856    0.10283

  1   342     -5.76179    0.34021
  1   343     -5.67243    0.25416
  1   344     -5.64969    0.22911
  1   345     -5.61896    0.19510



Forces in eV/Ang:
  0 O     0.00010   -0.01821    2.00396
  1 Ru    0.00000   -0.00416   -2.37724
  2 Ru   -0.00009   -0.00894    1.49211
  3 O    -1.15941    0.00092   -0.56679
  4 O     1.15947    0.00098   -0.56682
  5 O    -0.00007   -0.01769   -0.17443
  6 O     0.00005   -0.01576    0.36946
  7 Ru    0.00003    0.00055   -0.12661
  8 Ru    0.00029   -0.02268    0.16075
  9 O    -0.78847    0.00283    0.06685
 10 O     0.78852    0.00270    0.06690
 11 O    -0.00045   -0.01328   -0.09057
 12 O     0.00020   -0.00250    0.04087
 13 Ru   -0.00269   -0.13126    0.04397
 14 Ru    0.00055    0.00248   -0.02324
 15 O    -0.01365    0.00172    0.01065
 16 O     0.01400    0.00222    0.01057
 17 O     0.00795   -0.02840    0.13843
 18 O     0.00023    0.00875   -0.01765
 19 Ru    0.00069    0.03617    0.17799
 20 Ru   -0.02749    0.13205   -1.20506
 21 O    -0.18642    0.25323    0.22717
 22 O     0.18169    0.25062    0.22879
 23 O     0.00701   -0.01000   -0.22004
 24 O    -0.00004   -0.00223    1.98362
 25 Ru   -0.00006    0.01841   -2.40708
 26 Ru   -0.00004    0.00142    1.51767
 27 O    -1.21547   -0.00272   -0.59312
 28 O     1.21556   -0.00275   -0.59316
 29 O    -0.00006    0.00793   -0.25069
 30 O     0.00002    0.00178    0.36122
 31 Ru    0.00011    0.01513   -0.15643
 32 Ru    0.00001   -0.05286    0.18958
 33 O    -0.84913   -0.00234    0.01631
 34 O     0.84910   -0.00226    0.01628
 35 O    -0.00037   -0.01704   -0.13327
 36 O     0.00123   -0.03052   -0.01782
 37 Ru   -0.00240    0.14875    0.02245
 38 Ru    0.00005   -0.00614   -0.01728
 39 O    -0.00554    0.00734    0.00093
 40 O     0.00604    0.00715    0.00038
 41 O    -0.00330    0.01824    0.07581
 42 O    -0.00033   -0.00780   -0.01844
 43 Ru   -0.00510   -0.02065    0.17234
 44 Ru    0.01718    0.00444    0.09768
 45 O    -0.18944   -0.26987    0.12141
 46 O     0.17982   -0.24932    0.13079
 47 O     0.01381    0.00764   -0.10058
 48 O    -0.00005    0.02138    2.00166
 49 Ru    0.00010   -0.01447   -2.39715
 50 Ru   -0.00005    0.00739    1.49343
 51 O    -1.21540    0.00182   -0.59249
 52 O     1.21538    0.00184   -0.59251
 53 O    -0.00006    0.01041   -0.20784
 54 O     0.00000    0.01332    0.36940
 55 Ru    0.00021   -0.01405   -0.16878
 56 Ru    0.00017    0.07004    0.17193
 57 O    -0.86443   -0.00365    0.03995
 58 O     0.86420   -0.00371    0.04006
 59 O    -0.00043    0.02434   -0.11310
 60 O     0.00116    0.03882   -0.05254
 61 Ru    0.00011   -0.01935    0.01453
 62 Ru    0.00071   -0.00793   -0.01470
 63 O    -0.01062    0.00159   -0.00296
 64 O     0.01054    0.00158   -0.00276
 65 O    -0.00003    0.00250    0.05138
 66 O     0.00108    0.02332   -0.01506
 67 Ru   -0.00742   -0.00487    0.09260
 68 Ru    0.00040   -0.08163    0.06362
 69 O     0.03331   -0.00146   -0.02725
 70 O    -0.03332   -0.00211   -0.02484
 71 O     0.00146   -0.01231   -0.07248
 72 N    -0.03758    0.19585   -0.00549
 73 O     0.00270   -0.23052   -0.27910
 74 N    -0.00709   -0.08779    0.33631

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.327612    2.912538   24.050730    ( 0.0000,  0.0000,  0.0000)
  73 O      2.891973    3.583012   25.117487    ( 0.0000,  0.0000,  0.0000)
  74 N      3.204612    2.492794   25.748187    ( 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  22:50:06  -3.34   +inf  -527.277296    3      1      
iter:   2  22:53:27  -3.82  -3.40  -527.428734    3      1      
iter:   3  22:56:51  -4.07  -2.54  -527.279920    2      1      
iter:   4  23:00:15  -4.45  -3.55  -527.281894    2      1      
iter:   5  23:03:39  -4.65  -4.14  -527.281986    2      1      
iter:   6  23:07:03  -4.78  -4.18  -527.281893    2      1      
iter:   7  23:10:27  -4.99  -4.30  -527.281590    2      1      
iter:   8  23:13:51  -5.25  -4.37  -527.281885    2      1      
iter:   9  23:17:17  -5.41  -4.34  -527.281460    2      1      
iter:  10  23:20:38  -5.78  -4.67  -527.281527    2      1      
iter:  11  23:24:03  -5.96  -4.67  -527.281836    2      1      
iter:  12  23:27:28  -6.20  -4.48  -527.281865    2      1      
iter:  13  23:30:53  -6.43  -4.60  -527.281572    2      1      
iter:  14  23:34:19  -6.52  -4.88  -527.281610    2      1      
iter:  15  23:37:41  -6.79  -4.99  -527.281728    2      1      
iter:  16  23:41:02  -6.91  -4.95  -527.281617    2      1      
iter:  17  23:44:21  -7.21  -5.16  -527.281691    2      1      
iter:  18  23:47:36  -7.25  -5.15  -527.281773    2      1      
iter:  19  23:50:56  -7.39  -4.88  -527.281606    2      1      
iter:  20  23:54:17  -7.68  -5.23  -527.281641    2      1      

Converged after 20 iterations.

Dipole moment: (-54.214934, -38.160705, 0.216082) |e|*Ang

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

Kinetic:       +325.354358
Potential:     -489.684591
External:        +0.000000
XC:            -378.556080
Entropy (-ST):   -1.871789
Local:          +16.540567
--------------------------
Free energy:   -528.217536
Extrapolated:  -527.281641

Fermi level: -5.64317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65358    0.11689
  0   343     -5.64366    0.11138
  0   344     -5.63123    0.10448
  0   345     -5.62819    0.10280

  1   342     -5.76146    0.34021
  1   343     -5.67205    0.25409
  1   344     -5.64934    0.22907
  1   345     -5.61858    0.19503



Forces in eV/Ang:
  0 O     0.00010   -0.01833    2.00362
  1 Ru    0.00000   -0.00407   -2.37777
  2 Ru   -0.00009   -0.00909    1.49219
  3 O    -1.15933    0.00096   -0.56674
  4 O     1.15939    0.00102   -0.56677
  5 O    -0.00007   -0.01775   -0.17448
  6 O     0.00005   -0.01578    0.36928
  7 Ru    0.00003    0.00054   -0.12708
  8 Ru    0.00030   -0.02276    0.16043
  9 O    -0.78852    0.00283    0.06698
 10 O     0.78857    0.00269    0.06703
 11 O    -0.00045   -0.01329   -0.09080
 12 O     0.00020   -0.00252    0.04058
 13 Ru   -0.00274   -0.13135    0.04343
 14 Ru    0.00055    0.00244   -0.02357
 15 O    -0.01359    0.00167    0.01078
 16 O     0.01395    0.00217    0.01070
 17 O     0.00809   -0.02815    0.13702
 18 O     0.00022    0.00874   -0.01776
 19 Ru    0.00060    0.03575    0.17738
 20 Ru   -0.02798    0.13293   -1.20114
 21 O    -0.18658    0.25342    0.22691
 22 O     0.18179    0.25081    0.22861
 23 O     0.00729   -0.01017   -0.22085
 24 O    -0.00004   -0.00232    1.98334
 25 Ru   -0.00006    0.01819   -2.40738
 26 Ru   -0.00004    0.00133    1.51770
 27 O    -1.21540   -0.00281   -0.59307
 28 O     1.21549   -0.00283   -0.59310
 29 O    -0.00006    0.00788   -0.25072
 30 O     0.00002    0.00176    0.36121
 31 Ru    0.00010    0.01504   -0.15685
 32 Ru    0.00001   -0.05281    0.18936
 33 O    -0.84917   -0.00236    0.01644
 34 O     0.84915   -0.00228    0.01642
 35 O    -0.00037   -0.01701   -0.13349
 36 O     0.00125   -0.03043   -0.01816
 37 Ru   -0.00240    0.14865    0.02204
 38 Ru    0.00005   -0.00600   -0.01743
 39 O    -0.00552    0.00738    0.00106
 40 O     0.00602    0.00719    0.00051
 41 O    -0.00332    0.01831    0.07603
 42 O    -0.00034   -0.00759   -0.01856
 43 Ru   -0.00497   -0.01985    0.17252
 44 Ru    0.01728    0.00465    0.09805
 45 O    -0.18997   -0.27028    0.12150
 46 O     0.18009   -0.24951    0.13088
 47 O     0.01419    0.00802   -0.10240
 48 O    -0.00005    0.02159    2.00133
 49 Ru    0.00010   -0.01432   -2.39733
 50 Ru   -0.00005    0.00764    1.49350
 51 O    -1.21533    0.00186   -0.59243
 52 O     1.21531    0.00188   -0.59246
 53 O    -0.00006    0.01052   -0.20785
 54 O     0.00001    0.01336    0.36932
 55 Ru    0.00021   -0.01395   -0.16914
 56 Ru    0.00017    0.07008    0.17167
 57 O    -0.86447   -0.00363    0.04011
 58 O     0.86424   -0.00370    0.04022
 59 O    -0.00043    0.02432   -0.11332
 60 O     0.00117    0.03874   -0.05283
 61 Ru    0.00011   -0.01929    0.01417
 62 Ru    0.00072   -0.00804   -0.01483
 63 O    -0.01058    0.00160   -0.00281
 64 O     0.01050    0.00159   -0.00260
 65 O    -0.00003    0.00247    0.05124
 66 O     0.00110    0.02314   -0.01521
 67 Ru   -0.00760   -0.00534    0.09327
 68 Ru    0.00047   -0.08221    0.06339
 69 O     0.03340   -0.00134   -0.02779
 70 O    -0.03341   -0.00199   -0.02531
 71 O     0.00151   -0.01248   -0.07294
 72 N    -0.02060    0.25604    0.00523
 73 O     0.03592   -0.21771   -0.33711
 74 N    -0.00274   -0.09632    0.35009

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.334501    2.915548   24.054981    ( 0.0000,  0.0000,  0.0000)
  73 O      2.886150    3.578555   25.122834    ( 0.0000,  0.0000,  0.0000)
  74 N      3.203615    2.487937   25.749267    ( 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  00:18:26  -3.38   +inf  -527.282515    3      1      
iter:   2  00:21:50  -3.90  -3.52  -527.304276    3      1      
iter:   3  00:25:12  -4.14  -2.75  -527.299809    3      1      
iter:   4  00:28:36  -4.45  -3.08  -527.281889    2      1      
iter:   5  00:32:00  -4.68  -4.28  -527.281851    2      1      
iter:   6  00:35:25  -4.81  -4.28  -527.281715    2      1      
iter:   7  00:38:48  -4.95  -4.24  -527.281581    2      1      
iter:   8  00:42:10  -5.27  -4.45  -527.281118    2      1      
iter:   9  00:45:35  -5.48  -4.42  -527.283764    2      1      
iter:  10  00:49:00  -5.59  -3.73  -527.280672    2      1      
iter:  11  00:52:26  -5.91  -4.18  -527.281145    2      1      
iter:  12  00:55:53  -6.10  -4.56  -527.281212    2      1      
iter:  13  00:59:17  -6.40  -4.70  -527.281201    2      1      
iter:  14  01:02:41  -6.62  -4.73  -527.281263    2      1      
iter:  15  01:06:02  -6.67  -4.88  -527.281733    2      1      
iter:  16  01:09:20  -7.02  -4.50  -527.281247    2      1      
iter:  17  01:12:41  -7.13  -4.77  -527.281408    2      1      
iter:  18  01:16:03  -7.29  -4.99  -527.281475    2      1      
iter:  19  01:19:24  -7.40  -4.79  -527.281438    2      1      
iter:  20  01:22:44  -7.46  -5.26  -527.281440    2      1      

Converged after 20 iterations.

Dipole moment: (-54.216763, -38.161340, 0.216294) |e|*Ang

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

Kinetic:       +325.318456
Potential:     -489.659884
External:        +0.000000
XC:            -378.544614
Entropy (-ST):   -1.872619
Local:          +16.540911
--------------------------
Free energy:   -528.217750
Extrapolated:  -527.281440

Fermi level: -5.64290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65322    0.11684
  0   343     -5.64333    0.11135
  0   344     -5.63099    0.10450
  0   345     -5.62795    0.10282

  1   342     -5.76114    0.34017
  1   343     -5.67182    0.25413
  1   344     -5.64903    0.22904
  1   345     -5.61836    0.19510



Forces in eV/Ang:
  0 O     0.00010   -0.01839    2.00376
  1 Ru    0.00001   -0.00416   -2.37744
  2 Ru   -0.00009   -0.00915    1.49225
  3 O    -1.15932    0.00091   -0.56665
  4 O     1.15938    0.00096   -0.56668
  5 O    -0.00007   -0.01781   -0.17459
  6 O     0.00005   -0.01582    0.36928
  7 Ru    0.00003    0.00050   -0.12710
  8 Ru    0.00030   -0.02282    0.16050
  9 O    -0.78851    0.00280    0.06698
 10 O     0.78856    0.00267    0.06704
 11 O    -0.00045   -0.01332   -0.09088
 12 O     0.00020   -0.00252    0.04059
 13 Ru   -0.00277   -0.13110    0.04352
 14 Ru    0.00055    0.00242   -0.02333
 15 O    -0.01359    0.00165    0.01083
 16 O     0.01395    0.00217    0.01077
 17 O     0.00822   -0.02793    0.13626
 18 O     0.00021    0.00874   -0.01789
 19 Ru    0.00074    0.03583    0.17817
 20 Ru   -0.02908    0.13379   -1.19739
 21 O    -0.18692    0.25363    0.22694
 22 O     0.18203    0.25125    0.22897
 23 O     0.00850   -0.01038   -0.22135
 24 O    -0.00004   -0.00222    1.98344
 25 Ru   -0.00006    0.01821   -2.40701
 26 Ru   -0.00004    0.00143    1.51774
 27 O    -1.21540   -0.00280   -0.59298
 28 O     1.21549   -0.00283   -0.59302
 29 O    -0.00006    0.00795   -0.25082
 30 O     0.00002    0.00180    0.36119
 31 Ru    0.00010    0.01502   -0.15686
 32 Ru    0.00000   -0.05278    0.18941
 33 O    -0.84916   -0.00239    0.01647
 34 O     0.84913   -0.00231    0.01645
 35 O    -0.00037   -0.01700   -0.13355
 36 O     0.00126   -0.03035   -0.01813
 37 Ru   -0.00239    0.14823    0.02225
 38 Ru    0.00004   -0.00607   -0.01726
 39 O    -0.00556    0.00736    0.00112
 40 O     0.00604    0.00718    0.00058
 41 O    -0.00330    0.01826    0.07650
 42 O    -0.00035   -0.00771   -0.01875
 43 Ru   -0.00428   -0.01960    0.17401
 44 Ru    0.01715    0.00456    0.09865
 45 O    -0.19065   -0.27066    0.12121
 46 O     0.18040   -0.24998    0.13200
 47 O     0.01477    0.00809   -0.10367
 48 O    -0.00005    0.02155    2.00147
 49 Ru    0.00010   -0.01426   -2.39709
 50 Ru   -0.00005    0.00759    1.49358
 51 O    -1.21532    0.00191   -0.59234
 52 O     1.21530    0.00194   -0.59237
 53 O    -0.00006    0.01052   -0.20798
 54 O     0.00001    0.01338    0.36924
 55 Ru    0.00022   -0.01390   -0.16919
 56 Ru    0.00017    0.07011    0.17171
 57 O    -0.86446   -0.00358    0.04010
 58 O     0.86422   -0.00365    0.04022
 59 O    -0.00043    0.02436   -0.11340
 60 O     0.00118    0.03867   -0.05277
 61 Ru    0.00011   -0.01924    0.01432
 62 Ru    0.00074   -0.00797   -0.01463
 63 O    -0.01058    0.00163   -0.00276
 64 O     0.01050    0.00161   -0.00256
 65 O    -0.00003    0.00256    0.05139
 66 O     0.00111    0.02323   -0.01539
 67 Ru   -0.00770   -0.00571    0.09452
 68 Ru    0.00052   -0.08245    0.06316
 69 O     0.03331   -0.00119   -0.02803
 70 O    -0.03335   -0.00192   -0.02546
 71 O     0.00158   -0.01233   -0.07322
 72 N    -0.02629    0.30418    0.01385
 73 O     0.06695   -0.18807   -0.36871
 74 N     0.00288   -0.09826    0.35505

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.341518    2.919057   24.059153    ( 0.0000,  0.0000,  0.0000)
  73 O      2.881142    3.574124   25.127986    ( 0.0000,  0.0000,  0.0000)
  74 N      3.202362    2.482406   25.750510    ( 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  01:46:17  -3.41   +inf  -527.277325    3      1      
iter:   2  01:49:40  -3.85  -3.31  -527.469568    3      1      
iter:   3  01:53:02  -4.01  -2.49  -527.285280    2      1      
iter:   4  01:56:26  -4.48  -3.00  -527.282737    3      1      
iter:   5  01:59:50  -4.76  -3.71  -527.282427    3      1      
iter:   6  02:03:15  -4.95  -4.25  -527.282314    2      1      
iter:   7  02:06:38  -5.01  -4.24  -527.281913    2      1      
iter:   8  02:10:03  -5.30  -4.43  -527.281481    2      1      
iter:   9  02:13:24  -5.56  -4.37  -527.281715    2      1      
iter:  10  02:16:49  -5.77  -4.46  -527.281199    2      1      
iter:  11  02:20:12  -5.99  -4.58  -527.281706    2      1      
iter:  12  02:23:35  -6.22  -4.60  -527.281460    2      1      
iter:  13  02:26:58  -6.51  -4.63  -527.281335    2      1      
iter:  14  02:30:20  -6.68  -4.48  -527.281694    2      1      
iter:  15  02:33:37  -6.97  -4.85  -527.281576    2      1      
iter:  16  02:36:58  -7.05  -5.16  -527.281508    2      1      
iter:  17  02:40:21  -7.23  -5.02  -527.281679    2      1      
iter:  18  02:43:43  -7.48  -5.01  -527.281614    2      1      

Converged after 18 iterations.

Dipole moment: (-54.218330, -38.161729, 0.216132) |e|*Ang

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

Kinetic:       +325.255953
Potential:     -489.615717
External:        +0.000000
XC:            -378.527067
Entropy (-ST):   -1.873205
Local:          +16.541818
--------------------------
Free energy:   -528.218217
Extrapolated:  -527.281614

Fermi level: -5.64292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65319    0.11681
  0   343     -5.64334    0.11134
  0   344     -5.63099    0.10449
  0   345     -5.62795    0.10281

  1   342     -5.76110    0.34013
  1   343     -5.67189    0.25420
  1   344     -5.64902    0.22901
  1   345     -5.61838    0.19510



Forces in eV/Ang:
  0 O     0.00010   -0.01830    2.00408
  1 Ru    0.00001   -0.00412   -2.37658
  2 Ru   -0.00009   -0.00905    1.49250
  3 O    -1.15933    0.00093   -0.56649
  4 O     1.15939    0.00098   -0.56652
  5 O    -0.00007   -0.01773   -0.17445
  6 O     0.00005   -0.01577    0.36958
  7 Ru    0.00003    0.00053   -0.12671
  8 Ru    0.00030   -0.02277    0.16092
  9 O    -0.78854    0.00282    0.06722
 10 O     0.78859    0.00269    0.06728
 11 O    -0.00045   -0.01330   -0.09079
 12 O     0.00020   -0.00247    0.04060
 13 Ru   -0.00279   -0.13083    0.04330
 14 Ru    0.00055    0.00246   -0.02343
 15 O    -0.01362    0.00167    0.01078
 16 O     0.01397    0.00220    0.01071
 17 O     0.00821   -0.02770    0.13502
 18 O     0.00023    0.00879   -0.01806
 19 Ru    0.00072    0.03571    0.17799
 20 Ru   -0.02922    0.13454   -1.19472
 21 O    -0.18719    0.25385    0.22698
 22 O     0.18221    0.25167    0.22927
 23 O     0.00923   -0.01045   -0.22177
 24 O    -0.00004   -0.00224    1.98376
 25 Ru   -0.00006    0.01828   -2.40625
 26 Ru   -0.00004    0.00140    1.51800
 27 O    -1.21540   -0.00276   -0.59282
 28 O     1.21549   -0.00279   -0.59286
 29 O    -0.00006    0.00793   -0.25069
 30 O     0.00002    0.00178    0.36144
 31 Ru    0.00010    0.01505   -0.15651
 32 Ru   -0.00000   -0.05280    0.18981
 33 O    -0.84919   -0.00236    0.01668
 34 O     0.84917   -0.00228    0.01666
 35 O    -0.00037   -0.01702   -0.13348
 36 O     0.00126   -0.03031   -0.01813
 37 Ru   -0.00236    0.14787    0.02210
 38 Ru    0.00004   -0.00613   -0.01736
 39 O    -0.00561    0.00736    0.00107
 40 O     0.00609    0.00718    0.00052
 41 O    -0.00329    0.01821    0.07663
 42 O    -0.00034   -0.00779   -0.01896
 43 Ru   -0.00401   -0.01917    0.17450
 44 Ru    0.01708    0.00464    0.09886
 45 O    -0.19130   -0.27096    0.12143
 46 O     0.18070   -0.25044    0.13303
 47 O     0.01516    0.00812   -0.10483
 48 O    -0.00005    0.02148    2.00177
 49 Ru    0.00010   -0.01436   -2.39630
 50 Ru   -0.00005    0.00753    1.49381
 51 O    -1.21533    0.00185   -0.59219
 52 O     1.21531    0.00188   -0.59222
 53 O    -0.00006    0.01045   -0.20783
 54 O     0.00001    0.01334    0.36955
 55 Ru    0.00022   -0.01397   -0.16884
 56 Ru    0.00017    0.07009    0.17215
 57 O    -0.86449   -0.00363    0.04030
 58 O     0.86425   -0.00370    0.04041
 59 O    -0.00043    0.02436   -0.11333
 60 O     0.00119    0.03859   -0.05275
 61 Ru    0.00011   -0.01924    0.01414
 62 Ru    0.00075   -0.00796   -0.01471
 63 O    -0.01061    0.00160   -0.00282
 64 O     0.01053    0.00159   -0.00261
 65 O    -0.00003    0.00261    0.05127
 66 O     0.00114    0.02326   -0.01563
 67 Ru   -0.00782   -0.00607    0.09493
 68 Ru    0.00058   -0.08275    0.06286
 69 O     0.03322   -0.00113   -0.02825
 70 O    -0.03327   -0.00190   -0.02561
 71 O     0.00165   -0.01229   -0.07365
 72 N    -0.02663    0.30661    0.01906
 73 O     0.07060   -0.21264   -0.36309
 74 N     0.00478   -0.10375    0.34866

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                 N                
          ORu   O   RuO           
            O     Ru              
        ORu   O     O             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
        O   O   O Ru              
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
        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      3.348730    2.922179   24.062874    ( 0.0000,  0.0000,  0.0000)
  73 O      2.876980    3.568538   25.132427    ( 0.0000,  0.0000,  0.0000)
  74 N      3.201029    2.475991   25.751949    ( 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  03:20:02  -3.40   +inf  -527.282913    3      1      
iter:   2  03:23:19  -3.64  -3.08  -527.817138    3      1      
iter:   3  03:26:35  -3.82  -2.25  -527.282907    3      1      
iter:   4  03:29:51  -4.26  -3.23  -527.287952    3      1      
iter:   5  03:33:08  -4.67  -3.35  -527.284380    3      1      
iter:   6  03:36:24  -4.81  -4.13  -527.283788    2      1      
iter:   7  03:39:41  -5.04  -4.29  -527.283334    2      1      
iter:   8  03:42:56  -5.26  -4.33  -527.283111    2      1      
iter:   9  03:46:06  -5.42  -4.45  -527.281958    2      1      
iter:  10  03:49:16  -5.94  -3.94  -527.283519    2      1      
iter:  11  03:52:26  -6.29  -4.28  -527.283273    2      1      
iter:  12  03:55:35  -6.42  -4.53  -527.283306    2      1      
iter:  13  03:58:35  -6.81  -4.62  -527.283120    2      1      
iter:  14  04:01:34  -6.93  -4.56  -527.283186    2      1      
iter:  15  04:04:32  -7.08  -5.00  -527.282821    2      1      
iter:  16  04:07:30  -7.60  -4.52  -527.283224    2      1      

Converged after 16 iterations.

Dipole moment: (-54.219910, -38.162112, 0.216685) |e|*Ang

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

Kinetic:       +325.214590
Potential:     -489.589114
External:        +0.000000
XC:            -378.515298
Entropy (-ST):   -1.872704
Local:          +16.542951
--------------------------
Free energy:   -528.219576
Extrapolated:  -527.283224

Fermi level: -5.64239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65261    0.11679
  0   343     -5.64274    0.11131
  0   344     -5.63058    0.10456
  0   345     -5.62756    0.10289

  1   342     -5.76057    0.34012
  1   343     -5.67143    0.25426
  1   344     -5.64847    0.22897
  1   345     -5.61800    0.19526


