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

User:   hao@node059.cluster
Date:   Thu May 27 02:18:10 2021
Arch:   x86_64
Pid:    5252
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: 87.91 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               
                 N                
            O    O                
                                  
          O         Ru            
           Ru   O     O           
        O   O     Ru              
         Ru   O     O             
       Ru   Ru  RuO               
        O   O O   ORu   O         
          RuO   O   O             
            O    Ru   O           
        RuO         Ru            
          ORu  Ru   O O           
        O   O     RuO             
         Ru   O     O             
          O Ru  RuO               
       Ru   O O   ORu   O         
          Ru    O   O             
            O    Ru   O           
        Ru        O               
          O    Ru   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209748    3.647081   25.031023    ( 0.0000,  0.0000,  0.0000)
  73 O      2.934091    4.276911   24.049974    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400853    3.113153   26.011864    ( 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  02:23:08  +0.80   +inf  -649.190793    4      1      
iter:   2  02:26:50  -0.07  -1.02  -636.895026    3      1      
iter:   3  02:30:32  -0.00  -1.03  -933.832562    3      1      
iter:   4  02:34:15  -0.10  -0.94  -681.518094    32     1      
iter:   5  02:37:57  +0.05  -1.11  -544.105097    27     1      
iter:   6  02:41:40  -1.09  -1.39  -536.234273    37     1      
iter:   7  02:45:08  -1.29  -1.48  -539.497101    4      1      
iter:   8  02:48:26  -1.94  -1.43  -535.049643    3      1      
iter:   9  02:51:43  -2.01  -1.51  -534.943615    4      1      
iter:  10  02:55:02  -1.58  -1.55  -536.526385    36     1      
iter:  11  02:58:20  -1.64  -1.60  -542.312296    36     1      
iter:  12  03:01:39  -1.93  -1.52  -533.678638    4      1      
iter:  13  03:04:57  -2.05  -1.77  -538.383726    36     1      
iter:  14  03:08:16  -2.11  -1.67  -534.968250    4      1      
iter:  15  03:11:34  -2.41  -1.91  -534.753867    3      1      
iter:  16  03:14:53  -2.42  -1.96  -533.529427    4      1      
iter:  17  03:18:11  -3.13  -2.21  -533.318006    3      1      
iter:  18  03:21:30  -3.26  -2.39  -533.376507    3      1      
iter:  19  03:24:48  -3.15  -2.35  -533.325766    3      1      
iter:  20  03:28:06  -3.43  -2.52  -533.274933    3      1      
iter:  21  03:31:23  -3.56  -2.68  -533.269758    3      1      
iter:  22  03:34:41  -3.75  -2.80  -533.277382    3      1      
iter:  23  03:37:59  -3.73  -2.81  -533.270750    3      1      
iter:  24  03:41:18  -4.16  -2.92  -533.270901    3      1      
iter:  25  03:44:36  -4.50  -2.90  -533.268744    3      1      
iter:  26  03:47:55  -4.69  -3.11  -533.264912    3      1      
iter:  27  03:51:15  -4.65  -3.17  -533.266823    3      1      
iter:  28  03:54:34  -4.70  -3.34  -533.270003    3      1      
iter:  29  03:57:53  -5.18  -3.39  -533.267153    3      1      
iter:  30  04:01:12  -5.05  -3.50  -533.267465    3      1      
iter:  31  04:04:31  -5.22  -3.50  -533.273436    3      1      
iter:  32  04:07:50  -5.36  -3.35  -533.267665    2      1      
iter:  33  04:11:09  -5.70  -3.77  -533.267804    2      1      
iter:  34  04:14:28  -6.11  -3.82  -533.267774    2      1      
iter:  35  04:17:46  -6.06  -3.84  -533.266776    3      1      
iter:  36  04:21:05  -6.06  -3.81  -533.266732    2      1      
iter:  37  04:24:23  -6.22  -3.96  -533.268501    2      1      
iter:  38  04:27:41  -6.22  -3.77  -533.266554    2      1      
iter:  39  04:30:59  -6.37  -4.09  -533.266638    2      1      
iter:  40  04:34:16  -6.57  -4.23  -533.266692    2      1      
iter:  41  04:37:32  -7.18  -4.29  -533.266524    2      1      
iter:  42  04:40:50  -7.21  -4.32  -533.266597    2      1      
iter:  43  04:44:08  -6.88  -4.36  -533.267181    2      1      
iter:  44  04:47:25  -7.08  -4.10  -533.266475    2      1      
iter:  45  04:50:40  -7.36  -4.48  -533.266561    2      1      
iter:  46  04:53:50  -7.38  -4.55  -533.266608    2      1      
iter:  47  04:57:01  -7.49  -4.58  -533.266430    2      1      

Converged after 47 iterations.

Dipole moment: (-54.143442, -38.340503, 0.327061) |e|*Ang

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

Kinetic:       +333.007460
Potential:     -498.153953
External:        +0.000000
XC:            -383.817900
Entropy (-ST):   -1.823732
Local:          +16.609829
--------------------------
Free energy:   -534.178296
Extrapolated:  -533.266430

Fermi level: -5.54492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.55765    0.11817
  0   343     -5.55010    0.11399
  0   344     -5.53303    0.10451
  0   345     -5.53038    0.10305

  1   342     -5.66478    0.34145
  1   343     -5.57435    0.25469
  1   344     -5.55251    0.23065
  1   345     -5.52042    0.19513



Forces in eV/Ang:
  0 O    -0.00001   -0.01828    2.00176
  1 Ru    0.00003   -0.00360   -2.37745
  2 Ru   -0.00001   -0.00906    1.49354
  3 O    -1.15944    0.00097   -0.57021
  4 O     1.15943    0.00097   -0.57020
  5 O    -0.00005   -0.01740   -0.17737
  6 O     0.00000   -0.01584    0.37329
  7 Ru    0.00008    0.00040   -0.12675
  8 Ru    0.00014   -0.02303    0.15944
  9 O    -0.79223    0.00283    0.06924
 10 O     0.79221    0.00282    0.06922
 11 O    -0.00033   -0.01353   -0.09339
 12 O     0.00014   -0.00407    0.05169
 13 Ru    0.00020   -0.15124    0.04796
 14 Ru    0.00019    0.00307   -0.02710
 15 O    -0.01595    0.00217    0.01063
 16 O     0.01665    0.00208    0.01003
 17 O     0.00276   -0.00817    0.07836
 18 O    -0.00153    0.00604   -0.00499
 19 Ru    0.00409   -0.01312    0.08452
 20 Ru   -0.01636    0.05370   -1.39125
 21 O    -0.18413    0.26146    0.25818
 22 O     0.18449    0.26215    0.25796
 23 O    -0.00572   -0.00973   -0.08465
 24 O    -0.00002   -0.00227    1.98224
 25 Ru    0.00005    0.01763   -2.40690
 26 Ru   -0.00000    0.00141    1.51892
 27 O    -1.21562   -0.00288   -0.59657
 28 O     1.21561   -0.00290   -0.59658
 29 O    -0.00003    0.00864   -0.25572
 30 O    -0.00001    0.00150    0.36560
 31 Ru    0.00007    0.01553   -0.15646
 32 Ru    0.00007   -0.05333    0.19112
 33 O    -0.85246   -0.00243    0.01837
 34 O     0.85249   -0.00242    0.01841
 35 O    -0.00046   -0.01718   -0.13497
 36 O     0.00026   -0.03361   -0.02642
 37 Ru   -0.00015    0.16423    0.02530
 38 Ru    0.00045   -0.00501   -0.01703
 39 O    -0.00790    0.00659   -0.00026
 40 O     0.00854    0.00667   -0.00062
 41 O     0.00232    0.02082    0.11102
 42 O    -0.00117   -0.00622   -0.00621
 43 Ru    0.01919    0.04972    0.07134
 44 Ru   -0.00981    0.06015    0.13746
 45 O    -0.19260   -0.30055    0.20839
 46 O     0.19059   -0.30521    0.18081
 47 O    -0.02531    0.00378   -0.08662
 48 O    -0.00002    0.02146    2.00002
 49 Ru    0.00004   -0.01424   -2.39625
 50 Ru   -0.00001    0.00754    1.49465
 51 O    -1.21552    0.00195   -0.59589
 52 O     1.21550    0.00197   -0.59589
 53 O    -0.00004    0.00951   -0.21245
 54 O     0.00002    0.01363    0.37361
 55 Ru    0.00006   -0.01426   -0.16870
 56 Ru    0.00011    0.07054    0.17201
 57 O    -0.86707   -0.00357    0.04180
 58 O     0.86705   -0.00357    0.04182
 59 O    -0.00021    0.02460   -0.11466
 60 O     0.00027    0.04737   -0.05311
 61 Ru    0.00009   -0.02402    0.01295
 62 Ru   -0.00013   -0.00890   -0.01601
 63 O    -0.01427    0.00163   -0.00517
 64 O     0.01487    0.00165   -0.00516
 65 O     0.00029    0.00664    0.04267
 66 O    -0.00090    0.02361    0.00030
 67 Ru    0.00457   -0.02249    0.07058
 68 Ru   -0.00201   -0.13611    0.06161
 69 O     0.04362    0.01186   -0.04244
 70 O    -0.04249    0.01224   -0.04609
 71 O    -0.00129   -0.00494   -0.04312
 72 N    -0.50062    0.68438   -0.29975
 73 O     0.19719   -0.17852   -0.11705
 74 N     0.30549   -0.52008    0.43114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.203025    3.655934   25.023436    ( 0.0000,  0.0000,  0.0000)
  73 O      2.936360    4.273901   24.051334    ( 0.0000,  0.0000,  0.0000)
  74 N      3.404650    3.106528   26.017576    ( 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  05:30:16  -2.71   +inf  -533.361744    4      1      
iter:   2  05:33:34  -2.94  -2.64  -535.819961    3      1      
iter:   3  05:36:52  -3.05  -1.91  -533.357065    3      1      
iter:   4  05:40:10  -3.25  -2.57  -533.367731    3      1      
iter:   5  05:43:29  -3.29  -2.61  -533.297683    4      1      
iter:   6  05:46:47  -3.80  -2.86  -533.264173    3      1      
iter:   7  05:50:05  -4.04  -3.29  -533.264026    3      1      
iter:   8  05:53:23  -4.47  -3.39  -533.264950    3      1      
iter:   9  05:56:40  -4.54  -3.26  -533.256265    3      1      
iter:  10  05:59:58  -4.42  -3.57  -533.254843    3      1      
iter:  11  06:03:13  -5.07  -3.45  -533.258391    2      1      
iter:  12  06:06:24  -4.76  -3.52  -533.253642    3      1      
iter:  13  06:09:34  -4.96  -3.51  -533.254431    2      1      
iter:  14  06:12:39  -5.20  -3.79  -533.254572    3      1      
iter:  15  06:15:42  -5.53  -3.94  -533.254260    2      1      
iter:  16  06:18:44  -5.83  -3.82  -533.254974    2      1      
iter:  17  06:22:01  -5.65  -4.14  -533.256201    2      1      
iter:  18  06:25:17  -6.12  -3.96  -533.254543    2      1      
iter:  19  06:28:34  -6.42  -3.97  -533.255547    2      1      
iter:  20  06:31:50  -6.52  -4.25  -533.255391    2      1      
iter:  21  06:35:06  -6.78  -4.48  -533.255059    2      1      
iter:  22  06:38:22  -6.99  -4.50  -533.255405    2      1      
iter:  23  06:41:38  -7.19  -4.56  -533.255369    2      1      
iter:  24  06:44:53  -7.15  -4.59  -533.254948    2      1      
iter:  25  06:48:08  -7.27  -4.44  -533.255441    2      1      
iter:  26  06:51:25  -7.31  -4.50  -533.255294    2      1      
iter:  27  06:54:40  -7.62  -4.85  -533.255224    2      1      

Converged after 27 iterations.

Dipole moment: (-54.150861, -38.322816, 0.286968) |e|*Ang

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

Kinetic:       +332.393821
Potential:     -497.721523
External:        +0.000000
XC:            -383.615504
Entropy (-ST):   -1.823318
Local:          +16.599642
--------------------------
Free energy:   -534.166883
Extrapolated:  -533.255224

Fermi level: -5.58014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59291    0.11820
  0   343     -5.58525    0.11395
  0   344     -5.56833    0.10456
  0   345     -5.56574    0.10313

  1   342     -5.70009    0.34153
  1   343     -5.60955    0.25467
  1   344     -5.58771    0.23063
  1   345     -5.55573    0.19524



Forces in eV/Ang:
  0 O    -0.00001   -0.01819    2.00246
  1 Ru    0.00003   -0.00393   -2.37531
  2 Ru   -0.00001   -0.00886    1.49235
  3 O    -1.15864    0.00085   -0.56722
  4 O     1.15863    0.00085   -0.56722
  5 O    -0.00005   -0.01730   -0.17345
  6 O     0.00000   -0.01576    0.36929
  7 Ru    0.00009    0.00019   -0.12766
  8 Ru    0.00014   -0.02294    0.15873
  9 O    -0.78863    0.00278    0.06730
 10 O     0.78861    0.00277    0.06728
 11 O    -0.00033   -0.01350   -0.09024
 12 O     0.00013   -0.00383    0.04992
 13 Ru    0.00023   -0.15198    0.04884
 14 Ru    0.00017    0.00304   -0.02484
 15 O    -0.01249    0.00217    0.01223
 16 O     0.01319    0.00207    0.01165
 17 O     0.00265   -0.00711    0.08561
 18 O    -0.00149    0.00605   -0.00898
 19 Ru    0.00386   -0.01291    0.08525
 20 Ru   -0.01554    0.04750   -1.39451
 21 O    -0.18209    0.26158    0.25143
 22 O     0.18247    0.26233    0.25133
 23 O    -0.00497   -0.00970   -0.08996
 24 O    -0.00003   -0.00202    1.98272
 25 Ru    0.00005    0.01813   -2.40503
 26 Ru   -0.00000    0.00171    1.51784
 27 O    -1.21482   -0.00263   -0.59358
 28 O     1.21481   -0.00264   -0.59359
 29 O    -0.00004    0.00881   -0.25194
 30 O    -0.00001    0.00154    0.36138
 31 Ru    0.00007    0.01581   -0.15739
 32 Ru    0.00008   -0.05310    0.19020
 33 O    -0.84890   -0.00230    0.01642
 34 O     0.84892   -0.00230    0.01647
 35 O    -0.00046   -0.01711   -0.13209
 36 O     0.00026   -0.03348   -0.02795
 37 Ru   -0.00015    0.16450    0.02629
 38 Ru    0.00043   -0.00472   -0.01467
 39 O    -0.00440    0.00672    0.00144
 40 O     0.00504    0.00679    0.00107
 41 O     0.00257    0.01996    0.11598
 42 O    -0.00114   -0.00597   -0.01015
 43 Ru    0.01807    0.04632    0.06697
 44 Ru   -0.01032    0.06542    0.12242
 45 O    -0.19036   -0.30001    0.20476
 46 O     0.18837   -0.30495    0.17774
 47 O    -0.02530    0.00422   -0.08238
 48 O    -0.00002    0.02115    2.00058
 49 Ru    0.00004   -0.01441   -2.39479
 50 Ru   -0.00001    0.00704    1.49352
 51 O    -1.21470    0.00184   -0.59286
 52 O     1.21468    0.00185   -0.59286
 53 O    -0.00004    0.00924   -0.20866
 54 O     0.00002    0.01353    0.36946
 55 Ru    0.00006   -0.01433   -0.16964
 56 Ru    0.00011    0.07022    0.17113
 57 O    -0.86355   -0.00364    0.03989
 58 O     0.86354   -0.00363    0.03991
 59 O    -0.00022    0.02450   -0.11162
 60 O     0.00026    0.04702   -0.05492
 61 Ru    0.00010   -0.02349    0.01446
 62 Ru   -0.00012   -0.00919   -0.01364
 63 O    -0.01075    0.00151   -0.00355
 64 O     0.01136    0.00154   -0.00354
 65 O     0.00029    0.00623    0.05014
 66 O    -0.00087    0.02347   -0.00385
 67 Ru    0.00444   -0.01940    0.06722
 68 Ru   -0.00203   -0.13396    0.05613
 69 O     0.04602    0.01149   -0.04667
 70 O    -0.04477    0.01205   -0.05086
 71 O    -0.00128   -0.00582   -0.04529
 72 N     0.21360   -0.94591    2.35619
 73 O    -0.07560    0.41193   -0.97307
 74 N    -0.09735    0.49140   -1.35532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.202638    3.650764   25.027064    ( 0.0000,  0.0000,  0.0000)
  73 O      2.935290    4.274094   24.053770    ( 0.0000,  0.0000,  0.0000)
  74 N      3.404135    3.109137   26.009413    ( 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  07:06:01  -3.12   +inf  -533.527098    4      1      
iter:   2  07:09:06  -2.49  -2.42  -543.198997    4      1      
iter:   3  07:12:11  -2.79  -1.60  -533.488110    4      1      
iter:   4  07:15:15  -3.34  -2.42  -533.290243    3      1      
iter:   5  07:18:19  -3.98  -3.07  -533.282027    3      1      
iter:   6  07:21:24  -4.06  -3.17  -533.281514    3      1      
iter:   7  07:24:28  -4.20  -3.36  -533.274123    3      1      
iter:   8  07:27:32  -4.37  -3.27  -533.271385    3      1      
iter:   9  07:30:33  -4.73  -3.45  -533.271511    3      1      
iter:  10  07:33:48  -4.77  -3.59  -533.269651    3      1      
iter:  11  07:37:07  -4.83  -3.63  -533.268072    3      1      
iter:  12  07:40:25  -5.03  -3.49  -533.269320    3      1      
iter:  13  07:43:43  -5.37  -4.00  -533.268965    3      1      
iter:  14  07:46:59  -5.63  -4.08  -533.268410    3      1      
iter:  15  07:50:17  -5.64  -4.09  -533.268975    3      1      
iter:  16  07:53:34  -6.11  -4.11  -533.268514    2      1      
iter:  17  07:56:52  -6.09  -4.08  -533.268530    3      1      
iter:  18  08:00:10  -6.35  -4.24  -533.269164    2      1      
iter:  19  08:03:27  -6.51  -4.09  -533.268625    2      1      
iter:  20  08:06:45  -6.68  -4.46  -533.268711    2      1      
iter:  21  08:10:00  -6.94  -4.50  -533.268928    2      1      
iter:  22  08:13:09  -6.94  -4.33  -533.268569    2      1      
iter:  23  08:16:18  -7.19  -4.51  -533.268639    2      1      
iter:  24  08:19:21  -7.54  -4.62  -533.268841    2      1      

Converged after 24 iterations.

Dipole moment: (-54.148537, -38.329994, 0.303617) |e|*Ang

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

Kinetic:       +333.648625
Potential:     -498.680632
External:        +0.000000
XC:            -383.923961
Entropy (-ST):   -1.822893
Local:          +16.598572
--------------------------
Free energy:   -534.180288
Extrapolated:  -533.268841

Fermi level: -5.56476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.57735    0.11810
  0   343     -5.56957    0.11378
  0   344     -5.55321    0.10470
  0   345     -5.55062    0.10327

  1   342     -5.68445    0.34132
  1   343     -5.59463    0.25517
  1   344     -5.57225    0.23054
  1   345     -5.54078    0.19570



Forces in eV/Ang:
  0 O    -0.00001   -0.01831    2.00016
  1 Ru    0.00003   -0.00382   -2.37345
  2 Ru   -0.00001   -0.00902    1.49004
  3 O    -1.15817    0.00087   -0.56799
  4 O     1.15816    0.00088   -0.56799
  5 O    -0.00005   -0.01739   -0.17338
  6 O     0.00000   -0.01582    0.37053
  7 Ru    0.00009    0.00027   -0.12621
  8 Ru    0.00014   -0.02301    0.16011
  9 O    -0.78866    0.00281    0.06789
 10 O     0.78864    0.00280    0.06787
 11 O    -0.00033   -0.01352   -0.09033
 12 O     0.00014   -0.00388    0.04988
 13 Ru    0.00022   -0.15162    0.04924
 14 Ru    0.00017    0.00288   -0.02425
 15 O    -0.01228    0.00220    0.01221
 16 O     0.01299    0.00210    0.01162
 17 O     0.00269   -0.00782    0.08426
 18 O    -0.00149    0.00570   -0.01027
 19 Ru    0.00396   -0.01284    0.09771
 20 Ru   -0.01577    0.04872   -1.38834
 21 O    -0.18306    0.26157    0.26082
 22 O     0.18338    0.26227    0.26068
 23 O    -0.00535   -0.00839   -0.07713
 24 O    -0.00003   -0.00207    1.98045
 25 Ru    0.00005    0.01787   -2.40296
 26 Ru   -0.00000    0.00166    1.51543
 27 O    -1.21437   -0.00273   -0.59436
 28 O     1.21436   -0.00275   -0.59438
 29 O    -0.00004    0.00881   -0.25188
 30 O    -0.00001    0.00154    0.36271
 31 Ru    0.00007    0.01565   -0.15592
 32 Ru    0.00008   -0.05318    0.19166
 33 O    -0.84892   -0.00236    0.01702
 34 O     0.84894   -0.00236    0.01706
 35 O    -0.00046   -0.01714   -0.13215
 36 O     0.00026   -0.03350   -0.02795
 37 Ru   -0.00016    0.16432    0.02639
 38 Ru    0.00046   -0.00478   -0.01430
 39 O    -0.00421    0.00664    0.00122
 40 O     0.00485    0.00672    0.00085
 41 O     0.00251    0.02022    0.11603
 42 O    -0.00103   -0.00580   -0.01139
 43 Ru    0.01843    0.04800    0.08125
 44 Ru   -0.01018    0.06421    0.12288
 45 O    -0.19141   -0.30022    0.21429
 46 O     0.18928   -0.30480    0.18644
 47 O    -0.02589    0.00356   -0.07651
 48 O    -0.00002    0.02131    1.99825
 49 Ru    0.00004   -0.01426   -2.39265
 50 Ru   -0.00001    0.00725    1.49117
 51 O    -1.21423    0.00191   -0.59368
 52 O     1.21421    0.00192   -0.59368
 53 O    -0.00004    0.00932   -0.20860
 54 O     0.00001    0.01357    0.37070
 55 Ru    0.00006   -0.01425   -0.16817
 56 Ru    0.00011    0.07038    0.17257
 57 O    -0.86356   -0.00361    0.04048
 58 O     0.86355   -0.00360    0.04050
 59 O    -0.00022    0.02454   -0.11172
 60 O     0.00026    0.04711   -0.05484
 61 Ru    0.00010   -0.02371    0.01461
 62 Ru   -0.00013   -0.00895   -0.01305
 63 O    -0.01061    0.00157   -0.00369
 64 O     0.01122    0.00159   -0.00368
 65 O     0.00030    0.00675    0.04958
 66 O    -0.00087    0.02361   -0.00494
 67 Ru    0.00462   -0.02121    0.08169
 68 Ru   -0.00207   -0.13461    0.06308
 69 O     0.04452    0.01142   -0.03761
 70 O    -0.04349    0.01161   -0.04148
 71 O    -0.00118   -0.00609   -0.03564
 72 N    -0.07888   -0.09080    0.90761
 73 O    -0.01960    0.25905   -0.74796
 74 N     0.15158   -0.21559   -0.09873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.201058    3.645190   25.026580    ( 0.0000,  0.0000,  0.0000)
  73 O      2.932348    4.275825   24.056296    ( 0.0000,  0.0000,  0.0000)
  74 N      3.405229    3.107817   26.003901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:28:03  -3.41   +inf  -533.408298    3      1      
iter:   2  08:31:09  -2.51  -2.46  -542.547404    3      1      
iter:   3  08:34:13  -2.83  -1.64  -533.368733    4      1      
iter:   4  08:37:15  -3.43  -2.63  -533.296572    3      1      
iter:   5  08:40:33  -4.14  -2.98  -533.277883    3      1      
iter:   6  08:43:50  -4.26  -3.28  -533.268741    3      1      
iter:   7  08:47:07  -4.88  -3.56  -533.270605    3      1      
iter:   8  08:50:24  -4.84  -3.67  -533.267424    3      1      
iter:   9  08:53:40  -5.18  -3.93  -533.266782    3      1      
iter:  10  08:56:57  -5.35  -3.79  -533.267089    2      1      
iter:  11  09:00:14  -5.43  -3.84  -533.267893    3      1      
iter:  12  09:03:30  -5.64  -3.94  -533.266555    3      1      
iter:  13  09:06:47  -5.57  -4.16  -533.267204    3      1      
iter:  14  09:10:04  -6.12  -4.18  -533.266903    2      1      
iter:  15  09:13:22  -6.44  -4.34  -533.266613    2      1      
iter:  16  09:16:38  -6.40  -4.43  -533.266625    3      1      
iter:  17  09:19:53  -6.64  -4.35  -533.267210    2      1      
iter:  18  09:23:01  -6.72  -4.08  -533.266456    2      1      
iter:  19  09:26:06  -7.05  -4.65  -533.266703    2      1      
iter:  20  09:29:10  -7.09  -4.48  -533.266532    2      1      
iter:  21  09:32:15  -7.20  -4.74  -533.266554    2      1      
iter:  22  09:35:19  -7.14  -4.76  -533.266568    2      1      
iter:  23  09:38:23  -7.54  -4.72  -533.266783    2      1      

Converged after 23 iterations.

Dipole moment: (-54.147962, -38.333152, 0.310236) |e|*Ang

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

Kinetic:       +334.334593
Potential:     -499.226734
External:        +0.000000
XC:            -384.063511
Entropy (-ST):   -1.822901
Local:          +16.600318
--------------------------
Free energy:   -534.178234
Extrapolated:  -533.266783

Fermi level: -5.55836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.57095    0.11810
  0   343     -5.56318    0.11379
  0   344     -5.54676    0.10468
  0   345     -5.54415    0.10323

  1   342     -5.67794    0.34123
  1   343     -5.58841    0.25536
  1   344     -5.56583    0.23052
  1   345     -5.53440    0.19573



Forces in eV/Ang:
  0 O    -0.00001   -0.01830    2.00126
  1 Ru    0.00003   -0.00366   -2.37048
  2 Ru   -0.00001   -0.00900    1.49317
  3 O    -1.15879    0.00095   -0.56675
  4 O     1.15878    0.00095   -0.56674
  5 O    -0.00006   -0.01737   -0.17377
  6 O     0.00000   -0.01582    0.37124
  7 Ru    0.00009    0.00035   -0.12603
  8 Ru    0.00014   -0.02301    0.16068
  9 O    -0.78895    0.00283    0.06839
 10 O     0.78893    0.00283    0.06836
 11 O    -0.00033   -0.01351   -0.09058
 12 O     0.00014   -0.00396    0.05000
 13 Ru    0.00021   -0.15133    0.04943
 14 Ru    0.00017    0.00299   -0.02390
 15 O    -0.01264    0.00222    0.01243
 16 O     0.01335    0.00213    0.01183
 17 O     0.00272   -0.00780    0.08434
 18 O    -0.00152    0.00590   -0.01008
 19 Ru    0.00403   -0.01315    0.09242
 20 Ru   -0.01605    0.04995   -1.39434
 21 O    -0.18316    0.26168    0.25766
 22 O     0.18350    0.26239    0.25752
 23 O    -0.00537   -0.00895   -0.08035
 24 O    -0.00003   -0.00220    1.98162
 25 Ru    0.00005    0.01772   -2.40000
 26 Ru   -0.00000    0.00148    1.51854
 27 O    -1.21498   -0.00281   -0.59312
 28 O     1.21497   -0.00283   -0.59313
 29 O    -0.00004    0.00870   -0.25225
 30 O    -0.00001    0.00149    0.36353
 31 Ru    0.00007    0.01557   -0.15575
 32 Ru    0.00008   -0.05328    0.19227
 33 O    -0.84920   -0.00238    0.01750
 34 O     0.84922   -0.00238    0.01755
 35 O    -0.00046   -0.01715   -0.13234
 36 O     0.00026   -0.03357   -0.02783
 37 Ru   -0.00018    0.16406    0.02670
 38 Ru    0.00046   -0.00488   -0.01385
 39 O    -0.00458    0.00661    0.00150
 40 O     0.00523    0.00669    0.00114
 41 O     0.00261    0.02035    0.11668
 42 O    -0.00107   -0.00591   -0.01120
 43 Ru    0.01900    0.04887    0.07677
 44 Ru   -0.01091    0.06295    0.12316
 45 O    -0.19160   -0.30049    0.21008
 46 O     0.18948   -0.30524    0.18197
 47 O    -0.02618    0.00385   -0.08134
 48 O    -0.00002    0.02142    1.99944
 49 Ru    0.00004   -0.01427   -2.38950
 50 Ru   -0.00001    0.00740    1.49428
 51 O    -1.21488    0.00191   -0.59245
 52 O     1.21485    0.00192   -0.59245
 53 O    -0.00004    0.00942   -0.20896
 54 O     0.00002    0.01362    0.37152
 55 Ru    0.00006   -0.01424   -0.16798
 56 Ru    0.00011    0.07047    0.17315
 57 O    -0.86384   -0.00361    0.04098
 58 O     0.86382   -0.00360    0.04100
 59 O    -0.00021    0.02456   -0.11194
 60 O     0.00026    0.04726   -0.05468
 61 Ru    0.00009   -0.02380    0.01478
 62 Ru   -0.00014   -0.00894   -0.01279
 63 O    -0.01097    0.00158   -0.00338
 64 O     0.01159    0.00160   -0.00336
 65 O     0.00030    0.00671    0.04947
 66 O    -0.00089    0.02350   -0.00481
 67 Ru    0.00476   -0.02169    0.07757
 68 Ru   -0.00209   -0.13522    0.05705
 69 O     0.04462    0.01167   -0.04165
 70 O    -0.04356    0.01196   -0.04560
 71 O    -0.00122   -0.00578   -0.03924
 72 N    -0.19217    0.35132    0.32125
 73 O    -0.00044    0.19669   -0.68819
 74 N     0.25302   -0.53619    0.43755

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.197916    3.638681   25.022068    ( 0.0000,  0.0000,  0.0000)
  73 O      2.926806    4.279260   24.059758    ( 0.0000,  0.0000,  0.0000)
  74 N      3.408061    3.102327   25.999041    ( 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  09:54:56  -3.20   +inf  -533.687740    3      1      
iter:   2  09:58:14  -2.05  -2.24  -559.063401    33     1      
iter:   3  10:01:31  -2.41  -1.44  -533.690430    4      1      
iter:   4  10:04:48  -2.97  -2.32  -533.346094    4      1      
iter:   5  10:08:06  -3.69  -2.71  -533.296900    3      1      
iter:   6  10:11:23  -3.88  -2.93  -533.268641    3      1      
iter:   7  10:14:40  -4.33  -3.57  -533.265590    2      1      
iter:   8  10:17:58  -4.88  -3.82  -533.267393    2      1      
iter:   9  10:21:14  -5.10  -3.59  -533.263740    3      1      
iter:  10  10:24:25  -5.56  -3.99  -533.263883    2      1      
iter:  11  10:27:36  -5.74  -4.14  -533.263365    3      1      
iter:  12  10:30:46  -5.74  -4.18  -533.262621    2      1      
iter:  13  10:33:56  -6.21  -4.16  -533.262549    2      1      
iter:  14  10:37:02  -6.49  -4.24  -533.263221    2      1      
iter:  15  10:40:06  -6.74  -4.38  -533.262874    2      1      
iter:  16  10:43:11  -6.86  -4.60  -533.262851    2      1      
iter:  17  10:46:15  -7.10  -4.56  -533.263051    2      1      
iter:  18  10:49:20  -7.39  -4.75  -533.263073    2      1      
iter:  19  10:52:25  -7.58  -4.71  -533.262917    2      1      

Converged after 19 iterations.

Dipole moment: (-54.149266, -38.332867, 0.307718) |e|*Ang

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

Kinetic:       +334.339722
Potential:     -499.221587
External:        +0.000000
XC:            -384.069408
Entropy (-ST):   -1.823869
Local:          +16.600291
--------------------------
Free energy:   -534.174852
Extrapolated:  -533.262917

Fermi level: -5.56128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.57416    0.11826
  0   343     -5.56667    0.11410
  0   344     -5.54931    0.10447
  0   345     -5.54667    0.10301

  1   342     -5.68124    0.34154
  1   343     -5.59047    0.25442
  1   344     -5.56887    0.23065
  1   345     -5.53669    0.19504



Forces in eV/Ang:
  0 O    -0.00001   -0.01829    1.99723
  1 Ru    0.00003   -0.00367   -2.37615
  2 Ru   -0.00001   -0.00895    1.49869
  3 O    -1.16033    0.00097   -0.56652
  4 O     1.16032    0.00097   -0.56651
  5 O    -0.00006   -0.01737   -0.17468
  6 O     0.00000   -0.01581    0.37205
  7 Ru    0.00009    0.00040   -0.12823
  8 Ru    0.00014   -0.02300    0.15816
  9 O    -0.78933    0.00283    0.06781
 10 O     0.78931    0.00283    0.06778
 11 O    -0.00033   -0.01352   -0.09103
 12 O     0.00013   -0.00405    0.04919
 13 Ru    0.00022   -0.15183    0.04773
 14 Ru    0.00016    0.00309   -0.02569
 15 O    -0.01272    0.00227    0.01218
 16 O     0.01344    0.00217    0.01159
 17 O     0.00274   -0.00752    0.08346
 18 O    -0.00156    0.00603   -0.00807
 19 Ru    0.00404   -0.01339    0.08120
 20 Ru   -0.01619    0.04990   -1.39592
 21 O    -0.18288    0.26233    0.25161
 22 O     0.18322    0.26310    0.25152
 23 O    -0.00523   -0.00916   -0.08706
 24 O    -0.00003   -0.00227    1.97760
 25 Ru    0.00005    0.01775   -2.40570
 26 Ru   -0.00000    0.00142    1.52401
 27 O    -1.21652   -0.00284   -0.59288
 28 O     1.21651   -0.00285   -0.59289
 29 O    -0.00004    0.00861   -0.25322
 30 O    -0.00001    0.00148    0.36435
 31 Ru    0.00007    0.01553   -0.15798
 32 Ru    0.00008   -0.05330    0.18970
 33 O    -0.84958   -0.00240    0.01694
 34 O     0.84961   -0.00239    0.01698
 35 O    -0.00047   -0.01719   -0.13278
 36 O     0.00026   -0.03378   -0.02887
 37 Ru   -0.00020    0.16456    0.02499
 38 Ru    0.00045   -0.00491   -0.01544
 39 O    -0.00469    0.00655    0.00130
 40 O     0.00536    0.00663    0.00094
 41 O     0.00282    0.02029    0.11526
 42 O    -0.00109   -0.00625   -0.00944
 43 Ru    0.01946    0.04908    0.06631
 44 Ru   -0.01209    0.06240    0.13068
 45 O    -0.19192   -0.30072    0.20570
 46 O     0.18976   -0.30573    0.17736
 47 O    -0.02669    0.00350   -0.08792
 48 O    -0.00002    0.02148    1.99543
 49 Ru    0.00005   -0.01430   -2.39510
 50 Ru   -0.00001    0.00741    1.49974
 51 O    -1.21640    0.00191   -0.59221
 52 O     1.21637    0.00193   -0.59221
 53 O    -0.00004    0.00950   -0.20993
 54 O     0.00002    0.01362    0.37236
 55 Ru    0.00006   -0.01424   -0.17017
 56 Ru    0.00011    0.07048    0.17057
 57 O    -0.86421   -0.00360    0.04044
 58 O     0.86420   -0.00360    0.04046
 59 O    -0.00021    0.02459   -0.11238
 60 O     0.00026    0.04755   -0.05578
 61 Ru    0.00008   -0.02380    0.01311
 62 Ru   -0.00015   -0.00901   -0.01455
 63 O    -0.01101    0.00157   -0.00366
 64 O     0.01164    0.00159   -0.00364
 65 O     0.00029    0.00667    0.04840
 66 O    -0.00091    0.02369   -0.00289
 67 Ru    0.00485   -0.02150    0.06602
 68 Ru   -0.00209   -0.13530    0.05597
 69 O     0.04529    0.01150   -0.04768
 70 O    -0.04419    0.01187   -0.05185
 71 O    -0.00125   -0.00533   -0.04673
 72 N    -0.16395    0.40953    0.43691
 73 O    -0.01747    0.21757   -0.76574
 74 N     0.22892   -0.50910    0.36760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.198726    3.639000   25.020596    ( 0.0000,  0.0000,  0.0000)
  73 O      2.925103    4.280499   24.059436    ( 0.0000,  0.0000,  0.0000)
  74 N      3.408092    3.100918   25.999777    ( 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  11:27:02  -4.22   +inf  -533.318022    3      1      
iter:   2  11:30:20  -3.17  -2.78  -535.788938    3      1      
iter:   3  11:33:38  -3.38  -1.87  -533.268370    3      1      
iter:   4  11:36:49  -4.10  -3.25  -533.264818    3      1      
iter:   5  11:40:00  -4.70  -3.85  -533.264244    2      1      
iter:   6  11:43:11  -5.02  -4.06  -533.264831    3      1      
iter:   7  11:46:16  -5.24  -4.11  -533.265231    3      1      
iter:   8  11:49:22  -5.47  -3.90  -533.263872    3      1      
iter:   9  11:52:28  -5.71  -4.30  -533.264820    2      1      
iter:  10  11:55:33  -6.14  -4.01  -533.263888    3      1      
iter:  11  11:58:38  -6.37  -4.51  -533.263752    2      1      
iter:  12  12:01:42  -6.93  -4.52  -533.263848    2      1      
iter:  13  12:04:47  -6.90  -4.56  -533.263650    2      1      
iter:  14  12:07:52  -7.24  -4.57  -533.263772    2      1      
iter:  15  12:10:53  -7.23  -4.84  -533.263639    2      1      
iter:  16  12:14:06  -7.29  -4.71  -533.264025    2      1      
iter:  17  12:17:24  -7.60  -4.43  -533.263765    2      1      

Converged after 17 iterations.

Dipole moment: (-54.148893, -38.332076, 0.307804) |e|*Ang

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

Kinetic:       +334.075715
Potential:     -499.039343
External:        +0.000000
XC:            -383.988314
Entropy (-ST):   -1.823264
Local:          +16.599808
--------------------------
Free energy:   -534.175397
Extrapolated:  -533.263765

Fermi level: -5.56161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.57429    0.11815
  0   343     -5.56671    0.11394
  0   344     -5.54985    0.10458
  0   345     -5.54719    0.10311

  1   342     -5.68146    0.34145
  1   343     -5.59116    0.25482
  1   344     -5.56915    0.23059
  1   345     -5.53727    0.19530



Forces in eV/Ang:
  0 O    -0.00001   -0.01830    2.00104
  1 Ru    0.00003   -0.00336   -2.37394
  2 Ru   -0.00001   -0.00897    1.49354
  3 O    -1.15935    0.00109   -0.56654
  4 O     1.15935    0.00109   -0.56653
  5 O    -0.00006   -0.01736   -0.17401
  6 O     0.00000   -0.01579    0.36967
  7 Ru    0.00009    0.00059   -0.12714
  8 Ru    0.00014   -0.02298    0.15905
  9 O    -0.78889    0.00290    0.06708
 10 O     0.78886    0.00289    0.06706
 11 O    -0.00033   -0.01353   -0.09074
 12 O     0.00014   -0.00397    0.04975
 13 Ru    0.00022   -0.15157    0.04892
 14 Ru    0.00015    0.00306   -0.02484
 15 O    -0.01257    0.00231    0.01204
 16 O     0.01328    0.00221    0.01144
 17 O     0.00274   -0.00738    0.08518
 18 O    -0.00158    0.00608   -0.00907
 19 Ru    0.00405   -0.01326    0.08738
 20 Ru   -0.01619    0.04975   -1.38995
 21 O    -0.18206    0.26214    0.25181
 22 O     0.18242    0.26287    0.25171
 23 O    -0.00523   -0.00860   -0.08155
 24 O    -0.00003   -0.00249    1.98147
 25 Ru    0.00005    0.01744   -2.40349
 26 Ru   -0.00000    0.00117    1.51884
 27 O    -1.21555   -0.00294   -0.59292
 28 O     1.21554   -0.00296   -0.59293
 29 O    -0.00004    0.00844   -0.25244
 30 O    -0.00001    0.00140    0.36212
 31 Ru    0.00007    0.01536   -0.15684
 32 Ru    0.00008   -0.05343    0.19072
 33 O    -0.84914   -0.00244    0.01621
 34 O     0.84917   -0.00244    0.01626
 35 O    -0.00047   -0.01722   -0.13247
 36 O     0.00026   -0.03365   -0.02821
 37 Ru   -0.00020    0.16431    0.02624
 38 Ru    0.00046   -0.00504   -0.01486
 39 O    -0.00452    0.00652    0.00118
 40 O     0.00518    0.00660    0.00083
 41 O     0.00286    0.02017    0.11631
 42 O    -0.00109   -0.00638   -0.01013
 43 Ru    0.01963    0.04865    0.07399
 44 Ru   -0.01232    0.06319    0.13476
 45 O    -0.19137   -0.30011    0.20683
 46 O     0.18916   -0.30503    0.17850
 47 O    -0.02613    0.00343   -0.08015
 48 O    -0.00002    0.02170    1.99927
 49 Ru    0.00005   -0.01429   -2.39259
 50 Ru   -0.00001    0.00768    1.49457
 51 O    -1.21549    0.00190   -0.59229
 52 O     1.21547    0.00191   -0.59229
 53 O    -0.00005    0.00966   -0.20918
 54 O     0.00002    0.01368    0.37011
 55 Ru    0.00006   -0.01427   -0.16898
 56 Ru    0.00011    0.07060    0.17164
 57 O    -0.86378   -0.00362    0.03970
 58 O     0.86376   -0.00361    0.03973
 59 O    -0.00021    0.02463   -0.11205
 60 O     0.00026    0.04735   -0.05512
 61 Ru    0.00008   -0.02381    0.01437
 62 Ru   -0.00015   -0.00885   -0.01378
 63 O    -0.01083    0.00156   -0.00385
 64 O     0.01146    0.00158   -0.00382
 65 O     0.00031    0.00663    0.05018
 66 O    -0.00094    0.02375   -0.00387
 67 Ru    0.00507   -0.02128    0.07338
 68 Ru   -0.00211   -0.13543    0.05962
 69 O     0.04538    0.01111   -0.04596
 70 O    -0.04431    0.01136   -0.04986
 71 O    -0.00120   -0.00579   -0.04113
 72 N    -0.15933    0.25256    0.64405
 73 O    -0.01924    0.19386   -0.74167
 74 N     0.19334   -0.40062    0.09359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.197754    3.635854   25.016245    ( 0.0000,  0.0000,  0.0000)
  73 O      2.918922    4.283865   24.061385    ( 0.0000,  0.0000,  0.0000)
  74 N      3.409678    3.095479   25.995979    ( 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  12:42:08  -3.45   +inf  -533.283110    3      1      
iter:   2  12:45:26  -3.17  -2.81  -535.435318    3      1      
iter:   3  12:48:44  -3.40  -1.95  -533.263548    3      1      
iter:   4  12:52:00  -4.20  -3.58  -533.263247    3      1      
iter:   5  12:55:11  -4.72  -3.73  -533.263384    3      1      
iter:   6  12:58:16  -5.06  -3.83  -533.262274    3      1      
iter:   7  13:01:21  -5.42  -4.18  -533.262292    3      1      
iter:   8  13:04:26  -5.41  -4.15  -533.261785    3      1      
iter:   9  13:07:30  -5.59  -4.25  -533.260994    2      1      
iter:  10  13:10:35  -6.11  -4.11  -533.262141    2      1      
iter:  11  13:13:39  -6.28  -4.09  -533.261926    2      1      
iter:  12  13:16:45  -6.34  -4.13  -533.261172    3      1      
iter:  13  13:19:49  -6.64  -4.25  -533.261460    2      1      
iter:  14  13:22:54  -6.86  -4.62  -533.261437    2      1      
iter:  15  13:25:55  -7.00  -4.61  -533.261262    2      1      
iter:  16  13:29:13  -7.07  -4.34  -533.262176    2      1      
iter:  17  13:32:30  -6.93  -4.15  -533.261609    2      1      
iter:  18  13:35:45  -7.20  -4.65  -533.261376    2      1      
iter:  19  13:39:01  -7.42  -4.49  -533.261496    2      1      

Converged after 19 iterations.

Dipole moment: (-54.149631, -38.331105, 0.302797) |e|*Ang

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

Kinetic:       +333.793813
Potential:     -498.807922
External:        +0.000000
XC:            -383.935044
Entropy (-ST):   -1.823535
Local:          +16.599425
--------------------------
Free energy:   -534.173263
Extrapolated:  -533.261496

Fermi level: -5.56638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.57924    0.11825
  0   343     -5.57167    0.11405
  0   344     -5.55440    0.10446
  0   345     -5.55182    0.10304

  1   342     -5.68633    0.34152
  1   343     -5.59561    0.25447
  1   344     -5.57391    0.23058
  1   345     -5.54178    0.19502



Forces in eV/Ang:
  0 O    -0.00001   -0.01843    1.99911
  1 Ru    0.00003   -0.00421   -2.37554
  2 Ru   -0.00001   -0.00914    1.49482
  3 O    -1.15930    0.00070   -0.56643
  4 O     1.15929    0.00071   -0.56642
  5 O    -0.00006   -0.01747   -0.17332
  6 O     0.00000   -0.01584    0.36963
  7 Ru    0.00009    0.00001   -0.12799
  8 Ru    0.00014   -0.02309    0.15821
  9 O    -0.78902    0.00271    0.06760
 10 O     0.78899    0.00270    0.06757
 11 O    -0.00033   -0.01354   -0.09037
 12 O     0.00013   -0.00409    0.04968
 13 Ru    0.00022   -0.15224    0.04836
 14 Ru    0.00015    0.00304   -0.02524
 15 O    -0.01242    0.00217    0.01234
 16 O     0.01314    0.00207    0.01174
 17 O     0.00274   -0.00720    0.08456
 18 O    -0.00158    0.00609   -0.00873
 19 Ru    0.00407   -0.01384    0.08329
 20 Ru   -0.01632    0.04904   -1.39048
 21 O    -0.18191    0.26223    0.25064
 22 O     0.18227    0.26300    0.25057
 23 O    -0.00513   -0.00875   -0.08406
 24 O    -0.00003   -0.00175    1.97939
 25 Ru    0.00005    0.01813   -2.40493
 26 Ru   -0.00000    0.00198    1.52031
 27 O    -1.21550   -0.00259   -0.59281
 28 O     1.21549   -0.00261   -0.59282
 29 O    -0.00004    0.00905   -0.25191
 30 O    -0.00001    0.00168    0.36166
 31 Ru    0.00006    0.01582   -0.15770
 32 Ru    0.00009   -0.05298    0.18964
 33 O    -0.84926   -0.00228    0.01677
 34 O     0.84929   -0.00228    0.01682
 35 O    -0.00047   -0.01711   -0.13218
 36 O     0.00026   -0.03359   -0.02836
 37 Ru   -0.00021    0.16496    0.02567
 38 Ru    0.00047   -0.00470   -0.01500
 39 O    -0.00438    0.00666    0.00150
 40 O     0.00505    0.00674    0.00114
 41 O     0.00295    0.02027    0.11599
 42 O    -0.00104   -0.00605   -0.00987
 43 Ru    0.01989    0.04908    0.06948
 44 Ru   -0.01282    0.06358    0.13820
 45 O    -0.19139   -0.30008    0.20677
 46 O     0.18905   -0.30518    0.17791
 47 O    -0.02692    0.00364   -0.08344
 48 O    -0.00002    0.02113    1.99720
 49 Ru    0.00005   -0.01414   -2.39496
 50 Ru   -0.00001    0.00703    1.49609
 51 O    -1.21533    0.00196   -0.59210
 52 O     1.21530    0.00197   -0.59210
 53 O    -0.00005    0.00917   -0.20865
 54 O     0.00002    0.01347    0.36959
 55 Ru    0.00006   -0.01416   -0.17003
 56 Ru    0.00012    0.07024    0.17050
 57 O    -0.86390   -0.00358    0.04013
 58 O     0.86388   -0.00358    0.04016
 59 O    -0.00021    0.02453   -0.11175
 60 O     0.00026    0.04741   -0.05530
 61 Ru    0.00008   -0.02381    0.01379
 62 Ru   -0.00016   -0.00918   -0.01407
 63 O    -0.01072    0.00157   -0.00347
 64 O     0.01136    0.00159   -0.00346
 65 O     0.00030    0.00646    0.04991
 66 O    -0.00093    0.02346   -0.00350
 67 Ru    0.00506   -0.02106    0.06940
 68 Ru   -0.00212   -0.13572    0.05949
 69 O     0.04573    0.01110   -0.04734
 70 O    -0.04472    0.01138   -0.05144
 71 O    -0.00119   -0.00591   -0.04392
 72 N    -0.12883    0.17043    0.87211
 73 O    -0.00421    0.19685   -0.77720
 74 N     0.13459   -0.27029   -0.11372

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.196245    3.629393   25.007478    ( 0.0000,  0.0000,  0.0000)
  73 O      2.904676    4.291096   24.065948    ( 0.0000,  0.0000,  0.0000)
  74 N      3.412006    3.084425   25.985169    ( 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  13:46:50  -2.77   +inf  -533.309532    3      1      
iter:   2  13:50:08  -2.99  -2.77  -535.798337    3      1      
iter:   3  13:53:26  -3.26  -1.87  -533.262254    3      1      
iter:   4  13:56:43  -3.86  -3.17  -533.257141    3      1      
iter:   5  14:00:01  -4.31  -3.80  -533.256077    2      1      
iter:   6  14:03:13  -4.56  -3.99  -533.256683    2      1      
iter:   7  14:06:23  -4.79  -3.95  -533.256433    2      1      
iter:   8  14:09:33  -5.17  -3.96  -533.255034    3      1      
iter:   9  14:12:45  -5.34  -3.91  -533.258538    2      1      
iter:  10  14:15:51  -5.64  -3.58  -533.255878    3      1      
iter:  11  14:18:55  -5.59  -4.06  -533.254846    2      1      
iter:  12  14:21:59  -5.90  -3.80  -533.255408    3      1      
iter:  13  14:25:03  -6.44  -4.37  -533.255429    2      1      
iter:  14  14:28:08  -6.77  -4.46  -533.255183    2      1      
iter:  15  14:31:13  -6.77  -4.25  -533.256136    2      1      
iter:  16  14:34:13  -6.99  -4.11  -533.255618    2      1      
iter:  17  14:37:30  -7.26  -4.65  -533.255401    2      1      
iter:  18  14:40:47  -7.18  -4.51  -533.255573    2      1      
iter:  19  14:44:04  -7.46  -4.71  -533.255590    2      1      

Converged after 19 iterations.

Dipole moment: (-54.150047, -38.330013, 0.300651) |e|*Ang

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

Kinetic:       +333.710653
Potential:     -498.748073
External:        +0.000000
XC:            -383.904292
Entropy (-ST):   -1.823159
Local:          +16.597702
--------------------------
Free energy:   -534.167169
Extrapolated:  -533.255590

Fermi level: -5.56751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.58020    0.11815
  0   343     -5.57256    0.11391
  0   344     -5.55580    0.10461
  0   345     -5.55316    0.10315

  1   342     -5.68731    0.34141
  1   343     -5.59719    0.25496
  1   344     -5.57505    0.23060
  1   345     -5.54328    0.19543



Forces in eV/Ang:
  0 O    -0.00002   -0.01832    2.00208
  1 Ru    0.00003   -0.00333   -2.37287
  2 Ru   -0.00001   -0.00898    1.49387
  3 O    -1.15902    0.00112   -0.56634
  4 O     1.15902    0.00112   -0.56633
  5 O    -0.00006   -0.01737   -0.17397
  6 O     0.00000   -0.01580    0.36978
  7 Ru    0.00009    0.00059   -0.12659
  8 Ru    0.00015   -0.02301    0.15964
  9 O    -0.78889    0.00292    0.06751
 10 O     0.78886    0.00291    0.06748
 11 O    -0.00033   -0.01354   -0.09054
 12 O     0.00014   -0.00400    0.05015
 13 Ru    0.00023   -0.15176    0.04987
 14 Ru    0.00013    0.00307   -0.02421
 15 O    -0.01260    0.00233    0.01236
 16 O     0.01333    0.00222    0.01175
 17 O     0.00277   -0.00670    0.08538
 18 O    -0.00162    0.00612   -0.00901
 19 Ru    0.00423   -0.01369    0.08788
 20 Ru   -0.01674    0.04698   -1.39516
 21 O    -0.18238    0.26219    0.25168
 22 O     0.18269    0.26297    0.25173
 23 O    -0.00482   -0.00903   -0.08397
 24 O    -0.00003   -0.00248    1.98253
 25 Ru    0.00005    0.01739   -2.40241
 26 Ru    0.00000    0.00116    1.51915
 27 O    -1.21522   -0.00298   -0.59273
 28 O     1.21521   -0.00299   -0.59274
 29 O    -0.00004    0.00841   -0.25236
 30 O    -0.00001    0.00135    0.36231
 31 Ru    0.00006    0.01535   -0.15628
 32 Ru    0.00009   -0.05346    0.19134
 33 O    -0.84914   -0.00247    0.01662
 34 O     0.84916   -0.00247    0.01667
 35 O    -0.00048   -0.01722   -0.13226
 36 O     0.00026   -0.03370   -0.02800
 37 Ru   -0.00025    0.16429    0.02730
 38 Ru    0.00049   -0.00501   -0.01422
 39 O    -0.00454    0.00648    0.00160
 40 O     0.00523    0.00657    0.00122
 41 O     0.00322    0.01985    0.11774
 42 O    -0.00090   -0.00633   -0.01009
 43 Ru    0.02098    0.04881    0.07233
 44 Ru   -0.01440    0.06420    0.13518
 45 O    -0.19157   -0.30046    0.20766
 46 O     0.18880   -0.30570    0.17793
 47 O    -0.02754    0.00353   -0.08402
 48 O    -0.00002    0.02172    2.00034
 49 Ru    0.00005   -0.01428   -2.39151
 50 Ru   -0.00001    0.00772    1.49488
 51 O    -1.21516    0.00190   -0.59209
 52 O     1.21513    0.00192   -0.59209
 53 O    -0.00005    0.00970   -0.20909
 54 O     0.00002    0.01374    0.37030
 55 Ru    0.00006   -0.01426   -0.16840
 56 Ru    0.00012    0.07065    0.17225
 57 O    -0.86377   -0.00361    0.04014
 58 O     0.86376   -0.00360    0.04017
 59 O    -0.00021    0.02463   -0.11184
 60 O     0.00026    0.04746   -0.05477
 61 Ru    0.00007   -0.02369    0.01537
 62 Ru   -0.00019   -0.00889   -0.01315
 63 O    -0.01090    0.00158   -0.00345
 64 O     0.01154    0.00160   -0.00345
 65 O     0.00031    0.00653    0.05108
 66 O    -0.00094    0.02370   -0.00382
 67 Ru    0.00551   -0.02093    0.07299
 68 Ru   -0.00220   -0.13532    0.05599
 69 O     0.04539    0.01166   -0.04776
 70 O    -0.04468    0.01169   -0.05174
 71 O    -0.00096   -0.00537   -0.04423
 72 N    -0.13505    0.16629    1.08006
 73 O     0.05639    0.15910   -0.83020
 74 N     0.16139   -0.22287   -0.20690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.193881    3.623996   24.998173    ( 0.0000,  0.0000,  0.0000)
  73 O      2.890745    4.296928   24.071886    ( 0.0000,  0.0000,  0.0000)
  74 N      3.415253    3.072636   25.973525    ( 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  15:04:14  -2.77   +inf  -533.301073    2      1      
iter:   2  15:07:31  -2.78  -2.64  -537.666202    3      1      
iter:   3  15:10:42  -3.07  -1.80  -533.268014    3      1      
iter:   4  15:13:53  -3.70  -2.99  -533.252955    3      1      
iter:   5  15:17:05  -4.30  -3.46  -533.251285    3      1      
iter:   6  15:20:10  -4.57  -3.54  -533.248389    2      1      
iter:   7  15:23:14  -4.94  -3.95  -533.248278    2      1      
iter:   8  15:26:18  -4.97  -3.95  -533.246471    2      1      
iter:   9  15:29:22  -5.14  -4.07  -533.246256    2      1      
iter:  10  15:32:26  -5.39  -4.00  -533.247213    2      1      
iter:  11  15:35:30  -5.85  -4.52  -533.247379    2      1      
iter:  12  15:38:34  -6.26  -4.30  -533.246639    2      1      
iter:  13  15:41:38  -6.67  -4.24  -533.246942    2      1      
iter:  14  15:44:42  -6.77  -4.70  -533.247213    2      1      
iter:  15  15:47:59  -6.78  -4.49  -533.246851    2      1      
iter:  16  15:51:16  -7.21  -4.51  -533.246872    2      1      
iter:  17  15:54:33  -7.56  -4.62  -533.247074    2      1      

Converged after 17 iterations.

Dipole moment: (-54.151343, -38.326958, 0.295043) |e|*Ang

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

Kinetic:       +333.674881
Potential:     -498.700880
External:        +0.000000
XC:            -383.906134
Entropy (-ST):   -1.823216
Local:          +16.596666
--------------------------
Free energy:   -534.158682
Extrapolated:  -533.247074

Fermi level: -5.57269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.58547    0.11820
  0   343     -5.57784    0.11397
  0   344     -5.56087    0.10455
  0   345     -5.55825    0.10310

  1   342     -5.69251    0.34142
  1   343     -5.60223    0.25481
  1   344     -5.58021    0.23057
  1   345     -5.54832    0.19528



Forces in eV/Ang:
  0 O    -0.00002   -0.01848    2.00089
  1 Ru    0.00003   -0.00357   -2.37435
  2 Ru   -0.00001   -0.00918    1.49366
  3 O    -1.15899    0.00098   -0.56679
  4 O     1.15898    0.00099   -0.56678
  5 O    -0.00006   -0.01750   -0.17362
  6 O     0.00000   -0.01586    0.36987
  7 Ru    0.00009    0.00039   -0.12701
  8 Ru    0.00016   -0.02307    0.15953
  9 O    -0.78898    0.00283    0.06796
 10 O     0.78895    0.00282    0.06793
 11 O    -0.00032   -0.01349   -0.09046
 12 O     0.00014   -0.00411    0.05003
 13 Ru    0.00024   -0.15218    0.04841
 14 Ru    0.00009    0.00315   -0.02472
 15 O    -0.01246    0.00223    0.01250
 16 O     0.01320    0.00212    0.01188
 17 O     0.00280   -0.00615    0.08378
 18 O    -0.00169    0.00630   -0.00907
 19 Ru    0.00432   -0.01411    0.08705
 20 Ru   -0.01699    0.04376   -1.39419
 21 O    -0.18284    0.26228    0.25318
 22 O     0.18315    0.26311    0.25330
 23 O    -0.00454   -0.00854   -0.08447
 24 O    -0.00003   -0.00228    1.98130
 25 Ru    0.00006    0.01747   -2.40366
 26 Ru    0.00000    0.00140    1.51903
 27 O    -1.21521   -0.00294   -0.59318
 28 O     1.21520   -0.00295   -0.59319
 29 O    -0.00004    0.00865   -0.25205
 30 O    -0.00001    0.00150    0.36236
 31 Ru    0.00006    0.01547   -0.15667
 32 Ru    0.00010   -0.05328    0.19122
 33 O    -0.84921   -0.00240    0.01716
 34 O     0.84924   -0.00240    0.01721
 35 O    -0.00049   -0.01716   -0.13224
 36 O     0.00026   -0.03368   -0.02810
 37 Ru   -0.00028    0.16480    0.02595
 38 Ru    0.00050   -0.00486   -0.01424
 39 O    -0.00444    0.00663    0.00175
 40 O     0.00514    0.00672    0.00137
 41 O     0.00362    0.01958    0.11661
 42 O    -0.00087   -0.00609   -0.01032
 43 Ru    0.02182    0.04868    0.07008
 44 Ru   -0.01644    0.06685    0.13604
 45 O    -0.19186   -0.30008    0.21144
 46 O     0.18892   -0.30570    0.18080
 47 O    -0.02853    0.00332   -0.08429
 48 O    -0.00002    0.02168    1.99909
 49 Ru    0.00005   -0.01412   -2.39299
 50 Ru   -0.00001    0.00766    1.49479
 51 O    -1.21512    0.00200   -0.59252
 52 O     1.21509    0.00201   -0.59252
 53 O    -0.00005    0.00960   -0.20886
 54 O     0.00002    0.01365    0.37017
 55 Ru    0.00006   -0.01418   -0.16886
 56 Ru    0.00013    0.07053    0.17201
 57 O    -0.86383   -0.00359    0.04065
 58 O     0.86382   -0.00359    0.04067
 59 O    -0.00020    0.02453   -0.11180
 60 O     0.00026    0.04758   -0.05501
 61 Ru    0.00005   -0.02383    0.01419
 62 Ru   -0.00021   -0.00912   -0.01346
 63 O    -0.01079    0.00153   -0.00326
 64 O     0.01145    0.00155   -0.00326
 65 O     0.00032    0.00631    0.05021
 66 O    -0.00098    0.02329   -0.00379
 67 Ru    0.00597   -0.02038    0.07131
 68 Ru   -0.00230   -0.13504    0.05796
 69 O     0.04532    0.01137   -0.04636
 70 O    -0.04465    0.01146   -0.05061
 71 O    -0.00090   -0.00567   -0.04531
 72 N    -0.02720   -0.05114    1.48986
 73 O    -0.02947    0.32216   -1.02815
 74 N     0.14648   -0.12494   -0.42606

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
            O    O                
                                  
          ORu   O   RuO           
            O                     
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       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      3.188977    3.609939   24.977274    ( 0.0000,  0.0000,  0.0000)
  73 O      2.857489    4.311069   24.085988    ( 0.0000,  0.0000,  0.0000)
  74 N      3.422646    3.045689   25.944904    ( 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  16:23:26  -2.03   +inf  -533.230321    3      1      
iter:   2  16:26:37  -2.69  -2.93  -534.101221    3      1      
iter:   3  16:29:48  -3.09  -2.14  -533.234336    3      1      
iter:   4  16:32:59  -3.47  -3.04  -533.229394    3      1      
iter:   5  16:36:10  -3.75  -3.54  -533.226975    3      1      
iter:   6  16:39:21  -3.86  -3.70  -533.225166    3      1      
iter:   7  16:42:31  -4.14  -3.45  -533.225813    2      1      
iter:   8  16:45:36  -4.62  -3.85  -533.224170    2      1      
iter:   9  16:48:38  -4.86  -3.35  -533.226127    3      1      
iter:  10  16:51:43  -4.86  -3.52  -533.227527    3      1      
iter:  11  16:55:01  -5.07  -3.56  -533.225846    3      1      
iter:  12  16:58:17  -5.59  -4.01  -533.225061    2      1      
iter:  13  17:01:34  -5.96  -4.28  -533.225936    2      1      
iter:  14  17:04:53  -6.20  -3.99  -533.224608    2      1      
iter:  15  17:08:10  -6.14  -4.05  -533.225281    3      1      
iter:  16  17:11:28  -6.34  -4.04  -533.224984    3      1      
iter:  17  17:14:46  -6.68  -4.29  -533.225076    2      1      
iter:  18  17:18:03  -6.67  -4.47  -533.224686    2      1      
iter:  19  17:21:22  -6.93  -4.34  -533.225328    2      1      
iter:  20  17:24:38  -7.29  -4.29  -533.224938    2      1      
iter:  21  17:27:55  -7.13  -4.85  -533.225058    2      1      
iter:  22  17:31:11  -6.99  -4.59  -533.224923    2      1      
iter:  23  17:34:27  -7.03  -4.46  -533.225116    2      1      
iter:  24  17:37:37  -7.21  -4.66  -533.224873    2      1      
iter:  25  17:40:47  -7.55  -4.84  -533.225008    2      1      

Converged after 25 iterations.

Dipole moment: (-54.153208, -38.322565, 0.287661) |e|*Ang

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

Kinetic:       +333.762477
Potential:     -498.759435
External:        +0.000000
XC:            -383.914160
Entropy (-ST):   -1.823174
Local:          +16.597697
--------------------------
Free energy:   -534.136595
Extrapolated:  -533.225008

Fermi level: -5.57934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59218    0.11823
  0   343     -5.58452    0.11399
  0   344     -5.56759    0.10459
  0   345     -5.56498    0.10315

  1   342     -5.69922    0.34148
  1   343     -5.60882    0.25474
  1   344     -5.58687    0.23059
  1   345     -5.55501    0.19532



Forces in eV/Ang:
  0 O    -0.00002   -0.01833    2.00108
  1 Ru    0.00003   -0.00362   -2.37491
  2 Ru   -0.00001   -0.00900    1.49334
  3 O    -1.15908    0.00096   -0.56681
  4 O     1.15907    0.00096   -0.56680
  5 O    -0.00007   -0.01738   -0.17337
  6 O     0.00001   -0.01580    0.36966
  7 Ru    0.00011    0.00037   -0.12774
  8 Ru    0.00016   -0.02304    0.15864
  9 O    -0.78887    0.00283    0.06750
 10 O     0.78882    0.00282    0.06746
 11 O    -0.00030   -0.01351   -0.09056
 12 O     0.00015   -0.00401    0.05008
 13 Ru    0.00020   -0.15259    0.04910
 14 Ru    0.00006    0.00298   -0.02461
 15 O    -0.01244    0.00225    0.01246
 16 O     0.01322    0.00214    0.01184
 17 O     0.00285   -0.00522    0.08326
 18 O    -0.00199    0.00608   -0.00964
 19 Ru    0.00442   -0.01463    0.09175
 20 Ru   -0.01749    0.03755   -1.39470
 21 O    -0.18277    0.26235    0.25294
 22 O     0.18322    0.26308    0.25306
 23 O    -0.00449   -0.00844   -0.08361
 24 O    -0.00003   -0.00223    1.98142
 25 Ru    0.00006    0.01770   -2.40445
 26 Ru    0.00000    0.00145    1.51873
 27 O    -1.21527   -0.00281   -0.59319
 28 O     1.21526   -0.00282   -0.59320
 29 O    -0.00005    0.00868   -0.25188
 30 O    -0.00001    0.00149    0.36196
 31 Ru    0.00007    0.01555   -0.15744
 32 Ru    0.00011   -0.05325    0.19028
 33 O    -0.84909   -0.00237    0.01663
 34 O     0.84912   -0.00237    0.01669
 35 O    -0.00050   -0.01716   -0.13233
 36 O     0.00023   -0.03364   -0.02824
 37 Ru   -0.00040    0.16486    0.02649
 38 Ru    0.00052   -0.00480   -0.01443
 39 O    -0.00436    0.00658    0.00162
 40 O     0.00512    0.00670    0.00131
 41 O     0.00461    0.01858    0.11623
 42 O    -0.00104   -0.00616   -0.01087
 43 Ru    0.02393    0.04790    0.07192
 44 Ru   -0.02124    0.07235    0.13702
 45 O    -0.19139   -0.29983    0.21420
 46 O     0.18840   -0.30626    0.18133
 47 O    -0.02989    0.00388   -0.08348
 48 O    -0.00002    0.02148    1.99926
 49 Ru    0.00006   -0.01430   -2.39383
 50 Ru   -0.00001    0.00743    1.49444
 51 O    -1.21517    0.00190   -0.59252
 52 O     1.21514    0.00191   -0.59252
 53 O    -0.00005    0.00945   -0.20863
 54 O     0.00002    0.01361    0.36997
 55 Ru    0.00007   -0.01424   -0.16963
 56 Ru    0.00014    0.07046    0.17113
 57 O    -0.86372   -0.00362    0.04010
 58 O     0.86370   -0.00362    0.04014
 59 O    -0.00018    0.02454   -0.11186
 60 O     0.00026    0.04749   -0.05509
 61 Ru   -0.00002   -0.02356    0.01467
 62 Ru   -0.00024   -0.00900   -0.01337
 63 O    -0.01074    0.00156   -0.00348
 64 O     0.01145    0.00155   -0.00342
 65 O     0.00035    0.00649    0.05054
 66 O    -0.00118    0.02361   -0.00446
 67 Ru    0.00720   -0.01906    0.07545
 68 Ru   -0.00254   -0.13472    0.06010
 69 O     0.04533    0.01141   -0.04601
 70 O    -0.04458    0.01166   -0.05029
 71 O    -0.00091   -0.00605   -0.04525
 72 N    -0.03053   -0.22249    1.91363
 73 O    -0.08207    0.43074   -1.28173
 74 N     0.16529   -0.18192   -0.69075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
            O    O                
                                  
          ORu   O   RuO           
            O                     
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       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      3.183806    3.596765   24.958627    ( 0.0000,  0.0000,  0.0000)
  73 O      2.826885    4.321810   24.100016    ( 0.0000,  0.0000,  0.0000)
  74 N      3.429413    3.019578   25.915367    ( 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  17:50:47  -2.09   +inf  -533.207854    3      1      
iter:   2  17:53:52  -2.81  -3.18  -533.275396    3      1      
iter:   3  17:56:58  -3.23  -2.70  -533.221538    3      1      
iter:   4  18:00:01  -3.58  -2.86  -533.211811    3      1      
iter:   5  18:03:07  -3.64  -3.41  -533.206413    3      1      
iter:   6  18:06:26  -3.87  -3.47  -533.207462    3      1      
iter:   7  18:09:43  -4.39  -3.69  -533.205540    3      1      
iter:   8  18:13:01  -4.76  -3.62  -533.210956    3      1      
iter:   9  18:16:19  -4.91  -3.35  -533.205009    3      1      
iter:  10  18:19:36  -4.90  -3.31  -533.211378    3      1      
iter:  11  18:22:53  -4.88  -3.37  -533.206044    3      1      
iter:  12  18:26:10  -5.40  -4.17  -533.206300    2      1      
iter:  13  18:29:27  -5.93  -4.09  -533.205916    2      1      
iter:  14  18:32:45  -5.92  -4.26  -533.207132    2      1      
iter:  15  18:36:02  -6.11  -3.82  -533.204870    2      1      
iter:  16  18:39:19  -6.27  -3.80  -533.206362    2      1      
iter:  17  18:42:36  -6.26  -4.06  -533.205589    3      1      
iter:  18  18:45:54  -6.51  -4.40  -533.205753    2      1      
iter:  19  18:49:04  -6.50  -4.74  -533.205663    2      1      
iter:  20  18:52:15  -6.94  -4.74  -533.205834    2      1      
iter:  21  18:55:25  -7.23  -4.76  -533.205374    2      1      
iter:  22  18:58:35  -7.23  -4.29  -533.205934    2      1      
iter:  23  19:01:40  -7.57  -4.60  -533.205739    2      1      

Converged after 23 iterations.

Dipole moment: (-54.155006, -38.319218, 0.282643) |e|*Ang

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

Kinetic:       +334.074491
Potential:     -498.991847
External:        +0.000000
XC:            -383.975993
Entropy (-ST):   -1.823282
Local:          +16.599251
--------------------------
Free energy:   -534.117380
Extrapolated:  -533.205739

Fermi level: -5.58389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59682    0.11829
  0   343     -5.58921    0.11407
  0   344     -5.57198    0.10450
  0   345     -5.56936    0.10305

  1   342     -5.70378    0.34148
  1   343     -5.61330    0.25467
  1   344     -5.59144    0.23061
  1   345     -5.55937    0.19511



Forces in eV/Ang:
  0 O    -0.00002   -0.01840    2.00088
  1 Ru    0.00003   -0.00350   -2.37514
  2 Ru   -0.00001   -0.00910    1.49319
  3 O    -1.15905    0.00098   -0.56699
  4 O     1.15904    0.00098   -0.56698
  5 O    -0.00007   -0.01747   -0.17300
  6 O     0.00001   -0.01582    0.36992
  7 Ru    0.00011    0.00046   -0.12719
  8 Ru    0.00018   -0.02309    0.15913
  9 O    -0.78896    0.00285    0.06765
 10 O     0.78890    0.00285    0.06762
 11 O    -0.00029   -0.01351   -0.09044
 12 O     0.00015   -0.00398    0.04965
 13 Ru    0.00021   -0.15270    0.04718
 14 Ru    0.00001    0.00297   -0.02618
 15 O    -0.01247    0.00224    0.01169
 16 O     0.01328    0.00211    0.01105
 17 O     0.00286   -0.00423    0.08077
 18 O    -0.00209    0.00607   -0.01025
 19 Ru    0.00454   -0.01491    0.09277
 20 Ru   -0.01788    0.03314   -1.39156
 21 O    -0.18299    0.26270    0.25433
 22 O     0.18342    0.26351    0.25459
 23 O    -0.00409   -0.00790   -0.08219
 24 O    -0.00003   -0.00228    1.98139
 25 Ru    0.00007    0.01751   -2.40463
 26 Ru    0.00000    0.00136    1.51850
 27 O    -1.21524   -0.00285   -0.59337
 28 O     1.21522   -0.00287   -0.59339
 29 O    -0.00005    0.00861   -0.25148
 30 O    -0.00001    0.00147    0.36238
 31 Ru    0.00006    0.01541   -0.15685
 32 Ru    0.00012   -0.05330    0.19089
 33 O    -0.84917   -0.00239    0.01680
 34 O     0.84921   -0.00240    0.01686
 35 O    -0.00051   -0.01717   -0.13223
 36 O     0.00023   -0.03370   -0.02885
 37 Ru   -0.00048    0.16462    0.02459
 38 Ru    0.00056   -0.00483   -0.01602
 39 O    -0.00437    0.00662    0.00095
 40 O     0.00517    0.00674    0.00062
 41 O     0.00538    0.01769    0.11391
 42 O    -0.00087   -0.00620   -0.01141
 43 Ru    0.02547    0.04769    0.07182
 44 Ru   -0.02527    0.07655    0.14352
 45 O    -0.19261   -0.29945    0.22055
 46 O     0.18921   -0.30662    0.18555
 47 O    -0.03312    0.00286   -0.08353
 48 O    -0.00002    0.02160    1.99915
 49 Ru    0.00007   -0.01422   -2.39387
 50 Ru   -0.00001    0.00761    1.49424
 51 O    -1.21514    0.00192   -0.59271
 52 O     1.21511    0.00194   -0.59271
 53 O    -0.00006    0.00959   -0.20824
 54 O     0.00002    0.01364    0.37030
 55 Ru    0.00006   -0.01418   -0.16901
 56 Ru    0.00015    0.07057    0.17168
 57 O    -0.86380   -0.00362    0.04025
 58 O     0.86379   -0.00361    0.04029
 59 O    -0.00017    0.02456   -0.11174
 60 O     0.00025    0.04751   -0.05564
 61 Ru   -0.00006   -0.02322    0.01288
 62 Ru   -0.00030   -0.00896   -0.01485
 63 O    -0.01077    0.00153   -0.00415
 64 O     0.01152    0.00152   -0.00411
 65 O     0.00037    0.00634    0.04930
 66 O    -0.00123    0.02371   -0.00498
 67 Ru    0.00790   -0.01847    0.07436
 68 Ru   -0.00272   -0.13450    0.06366
 69 O     0.04499    0.01116   -0.04509
 70 O    -0.04446    0.01158   -0.05036
 71 O    -0.00084   -0.00551   -0.04559
 72 N    -0.01514   -0.23203    2.14174
 73 O    -0.15373    0.55284   -1.47687
 74 N     0.21433   -0.21798   -0.63112

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
            O    O                
                                  
          ORu   O   RuO           
            O                     
        ORu   O   RuO             
          O Ru  Ru                
       Ru   O O   ORu   O         
        O Ru        O             
            O   ORu   O           
        Ru        O Ru            
          ORu  Ru   O O           
            O   O Ru              
        ORu   O     O             
          O Ru  Ru                
       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      3.182063    3.590726   24.952739    ( 0.0000,  0.0000,  0.0000)
  73 O      2.813596    4.323124   24.107840    ( 0.0000,  0.0000,  0.0000)
  74 N      3.432067    3.009051   25.900170    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:35:17  -2.78   +inf  -533.328833    4      1      
iter:   2  19:38:36  -2.73  -2.57  -537.973320    3      1      
iter:   3  19:41:54  -2.98  -1.74  -533.349922    4      1      
iter:   4  19:45:13  -3.44  -2.53  -533.202794    3      1      
iter:   5  19:48:32  -4.02  -3.50  -533.199786    3      1      
iter:   6  19:51:50  -4.43  -3.43  -533.200103    3      1      
iter:   7  19:55:08  -4.64  -3.86  -533.197688    3      1      
iter:   8  19:58:26  -4.71  -3.64  -533.196980    3      1      
iter:   9  20:01:44  -5.02  -3.76  -533.197483    3      1      
iter:  10  20:05:02  -5.12  -3.87  -533.196938    3      1      
iter:  11  20:08:14  -5.53  -4.01  -533.196132    3      1      
iter:  12  20:11:22  -5.78  -3.85  -533.197352    2      1      
iter:  13  20:14:27  -6.24  -4.12  -533.197320    3      1      
iter:  14  20:17:32  -6.24  -4.14  -533.196607    3      1      
iter:  15  20:20:36  -6.24  -4.19  -533.196867    3      1      
iter:  16  20:23:38  -6.62  -4.52  -533.197079    2      1      
iter:  17  20:26:51  -6.88  -4.38  -533.196545    2      1      
iter:  18  20:30:08  -7.14  -4.32  -533.196830    2      1      
iter:  19  20:33:25  -7.00  -4.74  -533.197064    2      1      
iter:  20  20:36:43  -7.32  -4.53  -533.196814    2      1      
iter:  21  20:40:00  -7.65  -4.76  -533.196923    2      1      

Converged after 21 iterations.

Dipole moment: (-54.155423, -38.318949, 0.282321) |e|*Ang

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

Kinetic:       +334.905241
Potential:     -499.634741
External:        +0.000000
XC:            -384.157519
Entropy (-ST):   -1.823148
Local:          +16.601670
--------------------------
Free energy:   -534.108497
Extrapolated:  -533.196923

Fermi level: -5.58410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59700    0.11827
  0   343     -5.58931    0.11400
  0   344     -5.57232    0.10458
  0   345     -5.56973    0.10314

  1   342     -5.70398    0.34147
  1   343     -5.61361    0.25478
  1   344     -5.59165    0.23061
  1   345     -5.55974    0.19529



Forces in eV/Ang:
  0 O    -0.00002   -0.01836    2.00061
  1 Ru    0.00003   -0.00357   -2.37581
  2 Ru   -0.00001   -0.00907    1.49120
  3 O    -1.15868    0.00097   -0.56781
  4 O     1.15867    0.00097   -0.56779
  5 O    -0.00008   -0.01743   -0.17300
  6 O     0.00001   -0.01582    0.37006
  7 Ru    0.00012    0.00039   -0.12676
  8 Ru    0.00018   -0.02308    0.15935
  9 O    -0.78880    0.00284    0.06774
 10 O     0.78874    0.00283    0.06769
 11 O    -0.00028   -0.01352   -0.09041
 12 O     0.00014   -0.00397    0.04987
 13 Ru    0.00022   -0.15299    0.04797
 14 Ru   -0.00001    0.00289   -0.02581
 15 O    -0.01234    0.00224    0.01174
 16 O     0.01317    0.00211    0.01109
 17 O     0.00282   -0.00403    0.08042
 18 O    -0.00212    0.00588   -0.01028
 19 Ru    0.00433   -0.01524    0.09625
 20 Ru   -0.01775    0.03119   -1.39429
 21 O    -0.18307    0.26252    0.25716
 22 O     0.18359    0.26334    0.25729
 23 O    -0.00466   -0.00763   -0.08235
 24 O    -0.00003   -0.00225    1.98104
 25 Ru    0.00007    0.01761   -2.40525
 26 Ru    0.00000    0.00143    1.51660
 27 O    -1.21488   -0.00286   -0.59419
 28 O     1.21487   -0.00288   -0.59420
 29 O    -0.00005    0.00868   -0.25153
 30 O    -0.00001    0.00147    0.36241
 31 Ru    0.00006    0.01550   -0.15645
 32 Ru    0.00013   -0.05323    0.19106
 33 O    -0.84903   -0.00238    0.01689
 34 O     0.84906   -0.00238    0.01696
 35 O    -0.00051   -0.01716   -0.13214
 36 O     0.00021   -0.03369   -0.02867
 37 Ru   -0.00051    0.16483    0.02516
 38 Ru    0.00054   -0.00471   -0.01571
 39 O    -0.00423    0.00657    0.00090
 40 O     0.00507    0.00671    0.00056
 41 O     0.00562    0.01723    0.11359
 42 O    -0.00098   -0.00596   -0.01143
 43 Ru    0.02514    0.04840    0.07448
 44 Ru   -0.02584    0.07917    0.14282
 45 O    -0.19321   -0.29830    0.22648
 46 O     0.19019   -0.30639    0.18915
 47 O    -0.03706    0.00305   -0.08510
 48 O    -0.00003    0.02153    1.99883
 49 Ru    0.00007   -0.01425   -2.39460
 50 Ru   -0.00001    0.00753    1.49230
 51 O    -1.21479    0.00193   -0.59351
 52 O     1.21476    0.00195   -0.59352
 53 O    -0.00006    0.00950   -0.20830
 54 O     0.00002    0.01364    0.37038
 55 Ru    0.00006   -0.01421   -0.16863
 56 Ru    0.00015    0.07049    0.17187
 57 O    -0.86365   -0.00362    0.04037
 58 O     0.86364   -0.00362    0.04041
 59 O    -0.00016    0.02455   -0.11168
 60 O     0.00023    0.04749   -0.05546
 61 Ru   -0.00007   -0.02315    0.01352
 62 Ru   -0.00032   -0.00900   -0.01440
 63 O    -0.01067    0.00158   -0.00421
 64 O     0.01144    0.00156   -0.00417
 65 O     0.00034    0.00651    0.04974
 66 O    -0.00123    0.02366   -0.00502
 67 Ru    0.00738   -0.01886    0.07957
 68 Ru   -0.00267   -0.13496    0.06462
 69 O     0.04475    0.01046   -0.04112
 70 O    -0.04378    0.01159   -0.04783
 71 O    -0.00134   -0.00581   -0.04554
 72 N    -0.09846   -0.09464    1.91037
 73 O    -0.19992    0.71587   -1.63376
 74 N     0.36735   -0.46688   -0.18848

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
            O    O                
                                  
          ORu   O   RuO           
            O                     
        ORu   O   RuO             
          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  Ru                
       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      3.179166    3.573668   24.937173    ( 0.0000,  0.0000,  0.0000)
  73 O      2.780253    4.328707   24.125006    ( 0.0000,  0.0000,  0.0000)
  74 N      3.440140    2.983259   25.870681    ( 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  20:48:54  -2.05   +inf  -533.191859    4      1      
iter:   2  20:52:12  -2.74  -2.98  -533.236378    4      1      
iter:   3  20:55:30  -3.13  -2.66  -533.282774    3      1      
iter:   4  20:58:47  -3.47  -2.60  -533.179652    3      1      
iter:   5  21:02:04  -3.43  -3.22  -533.175283    3      1      
iter:   6  21:05:22  -3.74  -3.34  -533.175392    3      1      
iter:   7  21:08:39  -4.32  -3.65  -533.173436    3      1      
iter:   8  21:11:57  -4.70  -3.48  -533.173354    3      1      
iter:   9  21:15:14  -4.54  -3.51  -533.185142    2      1      
iter:  10  21:18:31  -4.72  -3.18  -533.172783    3      1      
iter:  11  21:21:49  -5.01  -3.38  -533.173807    3      1      
iter:  12  21:25:07  -5.41  -3.94  -533.173921    2      1      
iter:  13  21:28:23  -5.84  -3.94  -533.173124    2      1      
iter:  14  21:31:28  -5.87  -4.18  -533.173296    3      1      
iter:  15  21:34:33  -6.17  -4.10  -533.174112    3      1      
iter:  16  21:37:38  -6.14  -3.92  -533.172073    2      1      
iter:  17  21:40:42  -6.30  -3.75  -533.173189    2      1      
iter:  18  21:43:47  -6.54  -4.30  -533.173140    2      1      
iter:  19  21:46:50  -6.46  -4.62  -533.172962    2      1      
iter:  20  21:49:54  -6.81  -4.64  -533.173111    2      1      
iter:  21  21:53:12  -6.81  -4.68  -533.173346    2      1      
iter:  22  21:56:30  -7.11  -4.39  -533.172622    2      1      
iter:  23  21:59:46  -7.24  -4.23  -533.173099    2      1      
iter:  24  22:03:03  -7.44  -4.82  -533.173053    2      1      

Converged after 24 iterations.

Dipole moment: (-54.154879, -38.319996, 0.285262) |e|*Ang

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

Kinetic:       +335.514957
Potential:     -500.121997
External:        +0.000000
XC:            -384.264997
Entropy (-ST):   -1.823206
Local:          +16.610587
--------------------------
Free energy:   -534.084656
Extrapolated:  -533.173053

Fermi level: -5.58177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59474    0.11831
  0   343     -5.58705    0.11405
  0   344     -5.56996    0.10456
  0   345     -5.56739    0.10314

  1   342     -5.70171    0.34152
  1   343     -5.61116    0.25465
  1   344     -5.58933    0.23062
  1   345     -5.55736    0.19523



Forces in eV/Ang:
  0 O    -0.00002   -0.01831    2.00014
  1 Ru    0.00003   -0.00369   -2.37597
  2 Ru   -0.00001   -0.00900    1.49230
  3 O    -1.15912    0.00090   -0.56724
  4 O     1.15911    0.00090   -0.56723
  5 O    -0.00008   -0.01739   -0.17328
  6 O     0.00001   -0.01580    0.36970
  7 Ru    0.00012    0.00033   -0.12739
  8 Ru    0.00019   -0.02306    0.15874
  9 O    -0.78883    0.00281    0.06750
 10 O     0.78875    0.00281    0.06745
 11 O    -0.00027   -0.01351   -0.09037
 12 O     0.00016   -0.00401    0.05005
 13 Ru    0.00020   -0.15339    0.04821
 14 Ru   -0.00006    0.00292   -0.02541
 15 O    -0.01237    0.00223    0.01247
 16 O     0.01322    0.00209    0.01181
 17 O     0.00293   -0.00326    0.08037
 18 O    -0.00236    0.00612   -0.01025
 19 Ru    0.00469   -0.01588    0.09755
 20 Ru   -0.01864    0.02813   -1.39011
 21 O    -0.18312    0.26289    0.25539
 22 O     0.18366    0.26368    0.25566
 23 O    -0.00421   -0.00722   -0.07946
 24 O    -0.00003   -0.00212    1.98054
 25 Ru    0.00008    0.01780   -2.40556
 26 Ru    0.00001    0.00155    1.51774
 27 O    -1.21530   -0.00274   -0.59361
 28 O     1.21529   -0.00275   -0.59363
 29 O    -0.00006    0.00878   -0.25181
 30 O    -0.00001    0.00151    0.36195
 31 Ru    0.00006    0.01561   -0.15713
 32 Ru    0.00014   -0.05317    0.19035
 33 O    -0.84904   -0.00234    0.01661
 34 O     0.84907   -0.00235    0.01668
 35 O    -0.00053   -0.01715   -0.13215
 36 O     0.00020   -0.03370   -0.02859
 37 Ru   -0.00062    0.16516    0.02560
 38 Ru    0.00059   -0.00466   -0.01520
 39 O    -0.00427    0.00659    0.00172
 40 O     0.00515    0.00673    0.00141
 41 O     0.00656    0.01635    0.11383
 42 O    -0.00089   -0.00605   -0.01134
 43 Ru    0.02819    0.04881    0.07706
 44 Ru   -0.03173    0.08319    0.14919
 45 O    -0.19353   -0.29828    0.22703
 46 O     0.19003   -0.30641    0.18868
 47 O    -0.03729    0.00306   -0.08465
 48 O    -0.00003    0.02136    1.99837
 49 Ru    0.00008   -0.01433   -2.39503
 50 Ru   -0.00001    0.00733    1.49346
 51 O    -1.21520    0.00189   -0.59292
 52 O     1.21516    0.00190   -0.59293
 53 O    -0.00007    0.00936   -0.20860
 54 O     0.00002    0.01358    0.36997
 55 Ru    0.00007   -0.01426   -0.16938
 56 Ru    0.00016    0.07040    0.17119
 57 O    -0.86366   -0.00363    0.04005
 58 O     0.86365   -0.00362    0.04008
 59 O    -0.00014    0.02454   -0.11166
 60 O     0.00024    0.04754   -0.05543
 61 Ru   -0.00013   -0.02305    0.01398
 62 Ru   -0.00037   -0.00907   -0.01395
 63 O    -0.01068    0.00159   -0.00346
 64 O     0.01149    0.00155   -0.00339
 65 O     0.00040    0.00648    0.05058
 66 O    -0.00141    0.02352   -0.00499
 67 Ru    0.00940   -0.01861    0.08150
 68 Ru   -0.00310   -0.13524    0.06661
 69 O     0.04461    0.01047   -0.04371
 70 O    -0.04410    0.01126   -0.05003
 71 O    -0.00096   -0.00590   -0.04517
 72 N    -0.31238    0.23450    1.53935
 73 O    -0.16867    0.69769   -1.66579
 74 N     0.55500   -0.89603    0.17776

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  N               
                 N                
            O    O                
                                  
          ORu   O   RuO           
            O                     
        ORu   O   RuO             
          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  Ru                
       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      3.175396    3.557018   24.921758    ( 0.0000,  0.0000,  0.0000)
  73 O      2.748002    4.333190   24.141881    ( 0.0000,  0.0000,  0.0000)
  74 N      3.449033    2.956153   25.842642    ( 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  22:28:15  -2.07   +inf  -533.155904    3      1      
iter:   2  22:31:26  -2.79  -3.33  -533.177423    3      1      
iter:   3  22:34:37  -3.20  -2.77  -533.182798    3      1      
iter:   4  22:37:42  -3.50  -2.90  -533.155995    3      1      
iter:   5  22:40:45  -3.54  -3.24  -533.152554    3      1      
iter:   6  22:43:49  -3.83  -3.53  -533.153175    2      1      
iter:   7  22:46:54  -4.31  -3.68  -533.151728    3      1      
iter:   8  22:49:59  -4.69  -3.79  -533.150607    3      1      
iter:   9  22:53:04  -4.80  -3.42  -533.166684    2      1      
iter:  10  22:56:09  -4.78  -3.09  -533.151913    3      1      
iter:  11  22:59:14  -4.74  -3.49  -533.151583    3      1      
iter:  12  23:02:19  -5.19  -4.18  -533.151761    2      1      
iter:  13  23:05:23  -5.63  -4.12  -533.151493    2      1      
iter:  14  23:08:28  -5.82  -4.28  -533.150782    2      1      
iter:  15  23:11:33  -6.19  -3.99  -533.153643    2      1      
iter:  16  23:14:34  -6.25  -3.67  -533.151288    2      1      
iter:  17  23:17:51  -6.50  -4.12  -533.151503    2      1      
iter:  18  23:21:09  -6.70  -4.40  -533.151430    2      1      
iter:  19  23:24:26  -6.59  -4.51  -533.151339    2      1      
iter:  20  23:27:44  -6.70  -4.65  -533.151126    2      1      
iter:  21  23:31:02  -6.98  -4.51  -533.152325    2      1      
iter:  22  23:34:19  -6.83  -3.97  -533.151155    2      1      
iter:  23  23:37:38  -6.99  -4.43  -533.151302    2      1      
iter:  24  23:40:55  -7.34  -4.81  -533.151255    2      1      
iter:  25  23:44:13  -7.39  -4.98  -533.151264    2      1      
iter:  26  23:47:30  -7.56  -5.02  -533.151204    2      1      

Converged after 26 iterations.

Dipole moment: (-54.154717, -38.320754, 0.286950) |e|*Ang

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

Kinetic:       +335.751578
Potential:     -500.324597
External:        +0.000000
XC:            -384.281700
Entropy (-ST):   -1.823378
Local:          +16.615204
--------------------------
Free energy:   -534.062893
Extrapolated:  -533.151204

Fermi level: -5.58023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59333    0.11838
  0   343     -5.58567    0.11413
  0   344     -5.56827    0.10447
  0   345     -5.56572    0.10307

  1   342     -5.70024    0.34158
  1   343     -5.60948    0.25449
  1   344     -5.58781    0.23064
  1   345     -5.55563    0.19502



Forces in eV/Ang:
  0 O    -0.00003   -0.01820    2.00040
  1 Ru    0.00003   -0.00382   -2.37601
  2 Ru   -0.00001   -0.00885    1.49363
  3 O    -1.15921    0.00085   -0.56705
  4 O     1.15921    0.00085   -0.56703
  5 O    -0.00009   -0.01729   -0.17326
  6 O     0.00001   -0.01574    0.36950
  7 Ru    0.00013    0.00021   -0.12791
  8 Ru    0.00021   -0.02298    0.15828
  9 O    -0.78895    0.00277    0.06726
 10 O     0.78886    0.00278    0.06720
 11 O    -0.00025   -0.01350   -0.09062
 12 O     0.00016   -0.00394    0.04969
 13 Ru    0.00020   -0.15375    0.04767
 14 Ru   -0.00011    0.00300   -0.02608
 15 O    -0.01237    0.00222    0.01212
 16 O     0.01326    0.00208    0.01145
 17 O     0.00294   -0.00250    0.08013
 18 O    -0.00257    0.00628   -0.00987
 19 Ru    0.00468   -0.01646    0.09171
 20 Ru   -0.01897    0.02459   -1.39645
 21 O    -0.18267    0.26308    0.25206
 22 O     0.18334    0.26386    0.25230
 23 O    -0.00431   -0.00775   -0.08479
 24 O    -0.00004   -0.00202    1.98071
 25 Ru    0.00008    0.01808   -2.40581
 26 Ru    0.00001    0.00168    1.51912
 27 O    -1.21538   -0.00262   -0.59341
 28 O     1.21536   -0.00264   -0.59342
 29 O    -0.00006    0.00887   -0.25187
 30 O    -0.00001    0.00155    0.36156
 31 Ru    0.00006    0.01583   -0.15770
 32 Ru    0.00016   -0.05307    0.18981
 33 O    -0.84916   -0.00228    0.01636
 34 O     0.84919   -0.00229    0.01643
 35 O    -0.00054   -0.01715   -0.13235
 36 O     0.00018   -0.03376   -0.02898
 37 Ru   -0.00070    0.16537    0.02515
 38 Ru    0.00059   -0.00461   -0.01588
 39 O    -0.00429    0.00660    0.00140
 40 O     0.00521    0.00677    0.00112
 41 O     0.00738    0.01535    0.11309
 42 O    -0.00101   -0.00618   -0.01092
 43 Ru    0.02972    0.04949    0.07036
 44 Ru   -0.03599    0.08795    0.14829
 45 O    -0.19343   -0.29759    0.22619
 46 O     0.19006   -0.30661    0.18583
 47 O    -0.04043    0.00381   -0.09222
 48 O    -0.00003    0.02114    1.99859
 49 Ru    0.00009   -0.01449   -2.39541
 50 Ru   -0.00001    0.00707    1.49478
 51 O    -1.21527    0.00181   -0.59271
 52 O     1.21523    0.00183   -0.59272
 53 O    -0.00007    0.00919   -0.20865
 54 O     0.00002    0.01350    0.36968
 55 Ru    0.00006   -0.01436   -0.16997
 56 Ru    0.00017    0.07024    0.17072
 57 O    -0.86379   -0.00367    0.03979
 58 O     0.86377   -0.00366    0.03983
 59 O    -0.00013    0.02453   -0.11188
 60 O     0.00023    0.04751   -0.05587
 61 Ru   -0.00017   -0.02285    0.01341
 62 Ru   -0.00043   -0.00919   -0.01457
 63 O    -0.01070    0.00158   -0.00385
 64 O     0.01155    0.00153   -0.00376
 65 O     0.00042    0.00646    0.05073
 66 O    -0.00155    0.02348   -0.00470
 67 Ru    0.01021   -0.01868    0.07671
 68 Ru   -0.00331   -0.13563    0.06319
 69 O     0.04496    0.01011   -0.04670
 70 O    -0.04426    0.01147   -0.05411
 71 O    -0.00118   -0.00584   -0.05035
 72 N    -0.50730    0.48037    1.35992
 73 O    -0.09652    0.66246   -1.65046
 74 N     0.66415   -1.10462    0.31049

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NN               
            O    O                
                                  
          ORu   O   RuO           
            O                     
        ORu   O   RuO             
          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  Ru                
       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      3.169953    3.541036   24.906602    ( 0.0000,  0.0000,  0.0000)
  73 O      2.717158    4.337250   24.158807    ( 0.0000,  0.0000,  0.0000)
  74 N      3.458554    2.928759   25.815093    ( 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  23:56:32  -2.10   +inf  -533.175606    3      1      
iter:   2  23:59:44  -2.70  -2.80  -535.042984    3      1      
iter:   3  00:02:51  -3.07  -1.93  -533.143340    3      1      
iter:   4  00:05:56  -3.49  -3.11  -533.137659    3      1      
iter:   5  00:09:01  -3.68  -3.41  -533.133538    3      1      
iter:   6  00:12:06  -3.88  -3.65  -533.134230    3      1      
iter:   7  00:15:10  -4.26  -3.70  -533.133069    2      1      
iter:   8  00:18:15  -4.61  -3.91  -533.133132    3      1      
iter:   9  00:21:19  -4.72  -3.14  -533.138247    3      1      
iter:  10  00:24:21  -4.84  -3.32  -533.137199    3      1      
iter:  11  00:27:32  -4.79  -3.38  -533.132271    3      1      
iter:  12  00:30:50  -5.18  -4.03  -533.132090    2      1      
iter:  13  00:34:08  -5.59  -4.39  -533.132223    2      1      
iter:  14  00:37:26  -5.78  -4.40  -533.131102    2      1      
iter:  15  00:40:44  -6.14  -3.75  -533.132533    2      1      
iter:  16  00:44:02  -6.26  -4.11  -533.132512    3      1      
iter:  17  00:47:21  -6.33  -4.05  -533.132050    3      1      
iter:  18  00:50:40  -6.60  -4.40  -533.131873    2      1      
iter:  19  00:53:58  -6.87  -4.48  -533.132076    2      1      
iter:  20  00:57:16  -6.88  -4.81  -533.131706    2      1      
iter:  21  01:00:32  -7.13  -4.32  -533.132236    2      1      
iter:  22  01:03:48  -7.19  -4.54  -533.132137    2      1      
iter:  23  01:06:58  -7.27  -4.53  -533.132025    2      1      
iter:  24  01:10:08  -7.58  -4.83  -533.131972    2      1      

Converged after 24 iterations.

Dipole moment: (-54.155082, -38.320955, 0.286916) |e|*Ang

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

Kinetic:       +335.672038
Potential:     -500.268008
External:        +0.000000
XC:            -384.241336
Entropy (-ST):   -1.823348
Local:          +16.617008
--------------------------
Free energy:   -534.043646
Extrapolated:  -533.131972

Fermi level: -5.58023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59338    0.11841
  0   343     -5.58568    0.11414
  0   344     -5.56835    0.10452
  0   345     -5.56583    0.10312

  1   342     -5.70030    0.34162
  1   343     -5.60946    0.25447
  1   344     -5.58783    0.23066
  1   345     -5.55570    0.19510



Forces in eV/Ang:
  0 O    -0.00003   -0.01809    2.00065
  1 Ru    0.00002   -0.00395   -2.37640
  2 Ru   -0.00001   -0.00874    1.49370
  3 O    -1.15921    0.00077   -0.56718
  4 O     1.15921    0.00078   -0.56716
  5 O    -0.00009   -0.01718   -0.17341
  6 O     0.00001   -0.01569    0.36924
  7 Ru    0.00014    0.00014   -0.12834
  8 Ru    0.00022   -0.02294    0.15783
  9 O    -0.78893    0.00276    0.06689
 10 O     0.78883    0.00276    0.06683
 11 O    -0.00024   -0.01350   -0.09080
 12 O     0.00017   -0.00388    0.04976
 13 Ru    0.00019   -0.15419    0.04797
 14 Ru   -0.00016    0.00305   -0.02581
 15 O    -0.01236    0.00216    0.01207
 16 O     0.01328    0.00201    0.01138
 17 O     0.00294   -0.00165    0.07988
 18 O    -0.00270    0.00658   -0.01013
 19 Ru    0.00478   -0.01679    0.09298
 20 Ru   -0.01919    0.02115   -1.39889
 21 O    -0.18277    0.26312    0.25132
 22 O     0.18346    0.26393    0.25166
 23 O    -0.00390   -0.00798   -0.08727
 24 O    -0.00004   -0.00191    1.98092
 25 Ru    0.00009    0.01836   -2.40632
 26 Ru    0.00001    0.00180    1.51928
 27 O    -1.21536   -0.00245   -0.59349
 28 O     1.21534   -0.00247   -0.59351
 29 O    -0.00007    0.00899   -0.25212
 30 O    -0.00001    0.00161    0.36115
 31 Ru    0.00006    0.01595   -0.15814
 32 Ru    0.00017   -0.05300    0.18930
 33 O    -0.84914   -0.00223    0.01601
 34 O     0.84918   -0.00224    0.01608
 35 O    -0.00055   -0.01714   -0.13257
 36 O     0.00017   -0.03374   -0.02894
 37 Ru   -0.00079    0.16562    0.02567
 38 Ru    0.00062   -0.00449   -0.01552
 39 O    -0.00429    0.00670    0.00146
 40 O     0.00526    0.00688    0.00118
 41 O     0.00811    0.01441    0.11267
 42 O    -0.00096   -0.00606   -0.01121
 43 Ru    0.03119    0.04969    0.07099
 44 Ru   -0.04019    0.09254    0.14852
 45 O    -0.19396   -0.29695    0.22780
 46 O     0.19046   -0.30655    0.18632
 47 O    -0.04308    0.00410   -0.09744
 48 O    -0.00003    0.02093    1.99885
 49 Ru    0.00009   -0.01463   -2.39607
 50 Ru   -0.00001    0.00680    1.49494
 51 O    -1.21523    0.00172   -0.59277
 52 O     1.21519    0.00174   -0.59277
 53 O    -0.00007    0.00901   -0.20887
 54 O     0.00002    0.01340    0.36935
 55 Ru    0.00006   -0.01441   -0.17043
 56 Ru    0.00018    0.07013    0.17024
 57 O    -0.86378   -0.00369    0.03941
 58 O     0.86376   -0.00368    0.03945
 59 O    -0.00011    0.02452   -0.11210
 60 O     0.00023    0.04742   -0.05591
 61 Ru   -0.00021   -0.02260    0.01403
 62 Ru   -0.00047   -0.00936   -0.01423
 63 O    -0.01071    0.00155   -0.00386
 64 O     0.01160    0.00149   -0.00376
 65 O     0.00044    0.00627    0.05136
 66 O    -0.00163    0.02308   -0.00498
 67 Ru    0.01116   -0.01853    0.07778
 68 Ru   -0.00357   -0.13577    0.06180
 69 O     0.04489    0.00987   -0.04811
 70 O    -0.04431    0.01155   -0.05642
 71 O    -0.00117   -0.00555   -0.05322
 72 N    -0.53155    0.60376    1.34038
 73 O    -0.05012    0.57919   -1.57279
 74 N     0.71886   -1.16151    0.30882

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NN               
            O   O                 
                                  
          ORu   O   RuO           
            O                     
        ORu   O   RuO             
          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      3.164476    3.525980   24.892295    ( 0.0000,  0.0000,  0.0000)
  73 O      2.687210    4.339962   24.176376    ( 0.0000,  0.0000,  0.0000)
  74 N      3.468884    2.901020   25.788189    ( 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  01:17:41  -2.11   +inf  -533.136628    3      1      
iter:   2  01:20:50  -2.77  -2.95  -533.924286    3      1      
iter:   3  01:23:56  -3.15  -2.10  -533.122933    3      1      
iter:   4  01:27:00  -3.53  -3.27  -533.118420    3      1      
iter:   5  01:30:04  -3.74  -3.40  -533.117706    3      1      
iter:   6  01:33:08  -3.94  -3.52  -533.115349    2      1      
iter:   7  01:36:09  -4.23  -3.76  -533.116088    3      1      
iter:   8  01:39:20  -4.55  -3.76  -533.115383    3      1      
iter:   9  01:42:37  -4.76  -3.16  -533.116698    2      1      
iter:  10  01:45:54  -4.81  -3.66  -533.115829    3      1      
iter:  11  01:49:11  -4.77  -3.49  -533.115027    3      1      
iter:  12  01:52:29  -5.03  -3.96  -533.114365    2      1      
iter:  13  01:55:47  -5.54  -4.17  -533.114726    2      1      
iter:  14  01:59:04  -5.94  -4.34  -533.113466    2      1      
iter:  15  02:02:22  -6.10  -3.65  -533.115256    2      1      
iter:  16  02:05:40  -6.19  -4.09  -533.114798    2      1      
iter:  17  02:08:57  -6.25  -4.05  -533.114743    3      1      
iter:  18  02:12:15  -6.55  -4.29  -533.114468    2      1      
iter:  19  02:15:32  -6.54  -4.48  -533.114736    2      1      
iter:  20  02:18:48  -6.65  -4.58  -533.114045    2      1      
iter:  21  02:21:58  -6.76  -4.11  -533.114799    2      1      
iter:  22  02:25:07  -6.95  -4.51  -533.114601    2      1      
iter:  23  02:28:16  -7.06  -4.56  -533.114558    2      1      
iter:  24  02:31:24  -7.28  -4.67  -533.114465    2      1      
iter:  25  02:34:33  -7.37  -4.74  -533.114578    2      1      
iter:  26  02:37:41  -7.65  -5.06  -533.114428    2      1      

Converged after 26 iterations.

Dipole moment: (-54.155689, -38.320250, 0.286278) |e|*Ang

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

Kinetic:       +335.415661
Potential:     -500.068925
External:        +0.000000
XC:            -384.166069
Entropy (-ST):   -1.823453
Local:          +16.616633
--------------------------
Free energy:   -534.026155
Extrapolated:  -533.114428

Fermi level: -5.58093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59414    0.11844
  0   343     -5.58652    0.11421
  0   344     -5.56903    0.10451
  0   345     -5.56644    0.10307

  1   342     -5.70109    0.34169
  1   343     -5.61002    0.25432
  1   344     -5.58855    0.23068
  1   345     -5.55629    0.19498



Forces in eV/Ang:
  0 O    -0.00003   -0.01845    2.00025
  1 Ru    0.00002   -0.00342   -2.37783
  2 Ru   -0.00001   -0.00912    1.49408
  3 O    -1.15928    0.00100   -0.56720
  4 O     1.15927    0.00101   -0.56718
  5 O    -0.00010   -0.01749   -0.17358
  6 O     0.00001   -0.01580    0.36871
  7 Ru    0.00014    0.00047   -0.12861
  8 Ru    0.00023   -0.02312    0.15741
  9 O    -0.78892    0.00284    0.06672
 10 O     0.78882    0.00284    0.06666
 11 O    -0.00023   -0.01352   -0.09076
 12 O     0.00017   -0.00389    0.04968
 13 Ru    0.00018   -0.15413    0.04805
 14 Ru   -0.00020    0.00292   -0.02602
 15 O    -0.01234    0.00229    0.01214
 16 O     0.01328    0.00213    0.01143
 17 O     0.00289   -0.00101    0.08000
 18 O    -0.00286    0.00653   -0.00991
 19 Ru    0.00469   -0.01663    0.09204
 20 Ru   -0.01904    0.01730   -1.40117
 21 O    -0.18257    0.26339    0.24990
 22 O     0.18335    0.26421    0.25026
 23 O    -0.00377   -0.00818   -0.09088
 24 O    -0.00004   -0.00234    1.98073
 25 Ru    0.00009    0.01746   -2.40731
 26 Ru    0.00001    0.00129    1.51938
 27 O    -1.21547   -0.00290   -0.59359
 28 O     1.21545   -0.00291   -0.59361
 29 O    -0.00007    0.00864   -0.25210
 30 O    -0.00001    0.00147    0.36117
 31 Ru    0.00006    0.01539   -0.15834
 32 Ru    0.00018   -0.05326    0.18910
 33 O    -0.84914   -0.00238    0.01587
 34 O     0.84918   -0.00239    0.01595
 35 O    -0.00056   -0.01719   -0.13247
 36 O     0.00016   -0.03389   -0.02890
 37 Ru   -0.00085    0.16522    0.02583
 38 Ru    0.00062   -0.00469   -0.01588
 39 O    -0.00427    0.00649    0.00156
 40 O     0.00527    0.00668    0.00128
 41 O     0.00876    0.01322    0.11124
 42 O    -0.00102   -0.00654   -0.01093
 43 Ru    0.03199    0.04939    0.06966
 44 Ru   -0.04354    0.09731    0.14702
 45 O    -0.19430   -0.29625    0.22954
 46 O     0.19094   -0.30651    0.18685
 47 O    -0.04609    0.00424   -0.10244
 48 O    -0.00004    0.02173    1.99858
 49 Ru    0.00010   -0.01424   -2.39644
 50 Ru   -0.00001    0.00770    1.49513
 51 O    -1.21540    0.00192   -0.59291
 52 O     1.21535    0.00193   -0.59292
 53 O    -0.00008    0.00964   -0.20900
 54 O     0.00002    0.01364    0.36910
 55 Ru    0.00006   -0.01419   -0.17051
 56 Ru    0.00019    0.07058    0.16992
 57 O    -0.86377   -0.00363    0.03933
 58 O     0.86376   -0.00362    0.03938
 59 O    -0.00010    0.02459   -0.11203
 60 O     0.00022    0.04753   -0.05604
 61 Ru   -0.00023   -0.02216    0.01416
 62 Ru   -0.00051   -0.00902   -0.01450
 63 O    -0.01064    0.00164   -0.00385
 64 O     0.01155    0.00156   -0.00373
 65 O     0.00045    0.00648    0.05169
 66 O    -0.00173    0.02357   -0.00485
 67 Ru    0.01186   -0.01840    0.07661
 68 Ru   -0.00376   -0.13524    0.06163
 69 O     0.04480    0.00935   -0.04853
 70 O    -0.04408    0.01154   -0.05795
 71 O    -0.00138   -0.00521   -0.05628
 72 N    -0.58500    0.59287    1.42395
 73 O    -0.02586    0.51818   -1.56520
 74 N     0.76212   -1.12291    0.14525

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NN               
            O   O                 
                                  
          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      3.158020    3.510839   24.879253    ( 0.0000,  0.0000,  0.0000)
  73 O      2.658677    4.340131   24.194350    ( 0.0000,  0.0000,  0.0000)
  74 N      3.480469    2.873841   25.761224    ( 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  02:45:01  -2.13   +inf  -533.214820    3      1      
iter:   2  02:48:04  -2.53  -2.58  -539.041535    3      1      
iter:   3  02:51:08  -2.86  -1.70  -533.110075    3      1      
iter:   4  02:54:12  -3.44  -3.18  -533.107301    3      1      
iter:   5  02:57:13  -3.80  -3.28  -533.103055    3      1      
iter:   6  03:00:22  -4.03  -3.55  -533.103976    3      1      
iter:   7  03:03:39  -4.19  -3.71  -533.102974    2      1      
iter:   8  03:06:56  -4.31  -3.71  -533.101369    3      1      
iter:   9  03:10:13  -4.56  -3.99  -533.107076    3      1      
iter:  10  03:13:31  -4.79  -3.35  -533.100523    3      1      
iter:  11  03:16:48  -5.15  -3.60  -533.100479    3      1      
iter:  12  03:20:04  -5.54  -3.75  -533.100909    3      1      
iter:  13  03:23:22  -5.86  -3.98  -533.101006    2      1      
iter:  14  03:26:39  -6.05  -4.21  -533.100934    2      1      
iter:  15  03:29:57  -6.17  -4.23  -533.102282    2      1      
iter:  16  03:33:14  -6.39  -3.90  -533.100915    2      1      
iter:  17  03:36:31  -6.46  -4.18  -533.101142    2      1      
iter:  18  03:39:49  -6.42  -4.18  -533.101194    2      1      
iter:  19  03:43:07  -6.47  -4.45  -533.101489    2      1      
iter:  20  03:46:22  -6.65  -4.29  -533.101157    2      1      
iter:  21  03:49:36  -6.91  -4.79  -533.101308    2      1      
iter:  22  03:52:46  -7.13  -4.59  -533.101010    2      1      
iter:  23  03:55:55  -7.47  -4.70  -533.101063    2      1      

Converged after 23 iterations.

Dipole moment: (-54.156664, -38.319504, 0.285347) |e|*Ang

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

Kinetic:       +335.202580
Potential:     -499.895026
External:        +0.000000
XC:            -384.110064
Entropy (-ST):   -1.823273
Local:          +16.613084
--------------------------
Free energy:   -534.012700
Extrapolated:  -533.101063

Fermi level: -5.58134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59463    0.11848
  0   343     -5.58696    0.11423
  0   344     -5.56937    0.10446
  0   345     -5.56676    0.10302

  1   342     -5.70134    0.34156
  1   343     -5.61071    0.25462
  1   344     -5.58892    0.23064
  1   345     -5.55671    0.19499



Forces in eV/Ang:
  0 O    -0.00003   -0.01826    2.00149
  1 Ru    0.00002   -0.00295   -2.37471
  2 Ru   -0.00001   -0.00887    1.49494
  3 O    -1.15908    0.00127   -0.56670
  4 O     1.15908    0.00127   -0.56668
  5 O    -0.00010   -0.01738   -0.17305
  6 O     0.00001   -0.01576    0.36945
  7 Ru    0.00015    0.00074   -0.12782
  8 Ru    0.00023   -0.02296    0.15837
  9 O    -0.78902    0.00296    0.06737
 10 O     0.78890    0.00297    0.06730
 11 O    -0.00022   -0.01349   -0.09061
 12 O     0.00017   -0.00376    0.04928
 13 Ru    0.00017   -0.15405    0.04768
 14 Ru   -0.00024    0.00307   -0.02645
 15 O    -0.01248    0.00229    0.01191
 16 O     0.01345    0.00213    0.01119
 17 O     0.00280   -0.00030    0.07921
 18 O    -0.00296    0.00686   -0.01052
 19 Ru    0.00461   -0.01690    0.09296
 20 Ru   -0.01872    0.01404   -1.40148
 21 O    -0.18271    0.26336    0.24987
 22 O     0.18353    0.26422    0.25031
 23 O    -0.00345   -0.00763   -0.09164
 24 O    -0.00004   -0.00277    1.98194
 25 Ru    0.00010    0.01722   -2.40446
 26 Ru    0.00001    0.00083    1.52016
 27 O    -1.21525   -0.00308   -0.59304
 28 O     1.21523   -0.00310   -0.59306
 29 O    -0.00007    0.00826   -0.25144
 30 O    -0.00001    0.00128    0.36215
 31 Ru    0.00006    0.01532   -0.15757
 32 Ru    0.00018   -0.05345    0.19023
 33 O    -0.84922   -0.00244    0.01652
 34 O     0.84926   -0.00246    0.01660
 35 O    -0.00056   -0.01724   -0.13223
 36 O     0.00015   -0.03402   -0.02891
 37 Ru   -0.00092    0.16504    0.02549
 38 Ru    0.00064   -0.00472   -0.01618
 39 O    -0.00443    0.00654    0.00144
 40 O     0.00545    0.00675    0.00116
 41 O     0.00927    0.01219    0.10897
 42 O    -0.00101   -0.00648   -0.01150
 43 Ru    0.03253    0.04983    0.07173
 44 Ru   -0.04633    0.10220    0.14452
 45 O    -0.19529   -0.29485    0.23347
 46 O     0.19200   -0.30558    0.19003
 47 O    -0.04901    0.00452   -0.10436
 48 O    -0.00004    0.02193    1.99986
 49 Ru    0.00010   -0.01448   -2.39306
 50 Ru   -0.00001    0.00794    1.49586
 51 O    -1.21527    0.00184   -0.59245
 52 O     1.21522    0.00186   -0.59246
 53 O    -0.00008    0.00984   -0.20834
 54 O     0.00002    0.01375    0.37020
 55 Ru    0.00006   -0.01437   -0.16956
 56 Ru    0.00020    0.07062    0.17113
 57 O    -0.86383   -0.00369    0.04011
 58 O     0.86382   -0.00368    0.04017
 59 O    -0.00009    0.02458   -0.11181
 60 O     0.00021    0.04752   -0.05628
 61 Ru   -0.00026   -0.02202    0.01381
 62 Ru   -0.00054   -0.00915   -0.01476
 63 O    -0.01081    0.00160   -0.00390
 64 O     0.01175    0.00151   -0.00379
 65 O     0.00045    0.00642    0.05149
 66 O    -0.00181    0.02317   -0.00551
 67 Ru    0.01252   -0.01868    0.07918
 68 Ru   -0.00394   -0.13532    0.06201
 69 O     0.04424    0.00841   -0.04712
 70 O    -0.04346    0.01097   -0.05755
 71 O    -0.00155   -0.00573   -0.05681
 72 N    -0.66844    0.65723    1.49483
 73 O    -0.02148    0.49122   -1.54955
 74 N     0.76965   -1.12356    0.04906

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NN               
            O   O                 
                                  
          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      3.151016    3.496199   24.865628    ( 0.0000,  0.0000,  0.0000)
  73 O      2.629700    4.341399   24.212164    ( 0.0000,  0.0000,  0.0000)
  74 N      3.491592    2.846757   25.733971    ( 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  04:03:28  -2.13   +inf  -533.092409    3      1      
iter:   2  04:06:39  -2.87  -3.33  -533.116935    3      1      
iter:   3  04:09:43  -3.28  -2.75  -533.106256    3      1      
iter:   4  04:12:42  -3.61  -3.06  -533.092204    3      1      
iter:   5  04:15:56  -3.78  -3.35  -533.092802    3      1      
iter:   6  04:19:13  -3.96  -3.47  -533.090421    3      1      
iter:   7  04:22:30  -4.26  -3.66  -533.091042    3      1      
iter:   8  04:25:48  -4.53  -3.61  -533.088267    2      1      
iter:   9  04:29:05  -4.71  -3.28  -533.091854    3      1      
iter:  10  04:32:22  -4.85  -3.53  -533.088456    3      1      
iter:  11  04:35:39  -4.79  -3.54  -533.089005    3      1      
iter:  12  04:38:57  -5.20  -3.93  -533.088251    3      1      
iter:  13  04:42:14  -5.43  -4.04  -533.088698    2      1      
iter:  14  04:45:31  -5.82  -4.23  -533.087759    2      1      
iter:  15  04:48:49  -6.07  -3.79  -533.089997    2      1      
iter:  16  04:52:03  -6.17  -3.84  -533.088492    2      1      
iter:  17  04:55:15  -6.26  -4.10  -533.088809    2      1      
iter:  18  04:58:26  -6.41  -4.25  -533.088338    2      1      
iter:  19  05:01:35  -6.53  -4.28  -533.088672    2      1      
iter:  20  05:04:45  -6.65  -4.65  -533.088248    2      1      
iter:  21  05:07:54  -6.80  -4.29  -533.088931    2      1      
iter:  22  05:11:03  -7.03  -4.35  -533.088409    2      1      
iter:  23  05:14:12  -6.95  -4.44  -533.088608    2      1      
iter:  24  05:17:19  -7.22  -4.56  -533.088419    2      1      
iter:  25  05:20:22  -7.22  -4.64  -533.088596    2      1      
iter:  26  05:23:26  -7.56  -4.92  -533.088478    2      1      

Converged after 26 iterations.

Dipole moment: (-54.157207, -38.319765, 0.284655) |e|*Ang

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

Kinetic:       +334.756767
Potential:     -499.558356
External:        +0.000000
XC:            -383.988835
Entropy (-ST):   -1.823276
Local:          +16.613585
--------------------------
Free energy:   -534.000116
Extrapolated:  -533.088478

Fermi level: -5.58202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.59536    0.11852
  0   343     -5.58763    0.11423
  0   344     -5.57011    0.10450
  0   345     -5.56756    0.10309

  1   342     -5.70211    0.34164
  1   343     -5.61130    0.25453
  1   344     -5.58963    0.23068
  1   345     -5.55744    0.19506



Forces in eV/Ang:
  0 O    -0.00003   -0.01845    2.00146
  1 Ru    0.00002   -0.00365   -2.37564
  2 Ru   -0.00001   -0.00910    1.49459
  3 O    -1.15919    0.00095   -0.56672
  4 O     1.15919    0.00095   -0.56669
  5 O    -0.00010   -0.01753   -0.17345
  6 O     0.00001   -0.01581    0.36928
  7 Ru    0.00015    0.00032   -0.12795
  8 Ru    0.00024   -0.02314    0.15823
  9 O    -0.78895    0.00284    0.06722
 10 O     0.78883    0.00284    0.06714
 11 O    -0.00020   -0.01352   -0.09063
 12 O     0.00018   -0.00374    0.04938
 13 Ru    0.00017   -0.15441    0.04827
 14 Ru   -0.00029    0.00286   -0.02604
 15 O    -0.01243    0.00228    0.01220
 16 O     0.01341    0.00211    0.01147
 17 O     0.00273    0.00026    0.07997
 18 O    -0.00309    0.00680   -0.01050
 19 Ru    0.00454   -0.01681    0.09415
 20 Ru   -0.01835    0.01037   -1.40417
 21 O    -0.18261    0.26343    0.24851
 22 O     0.18347    0.26428    0.24903
 23 O    -0.00310   -0.00825   -0.09611
 24 O    -0.00004   -0.00213    1.98182
 25 Ru    0.00010    0.01771   -2.40510
 26 Ru    0.00001    0.00155    1.51992
 27 O    -1.21537   -0.00282   -0.59310
 28 O     1.21535   -0.00284   -0.59311
 29 O    -0.00007    0.00877   -0.25190
 30 O    -0.00000    0.00148    0.36160
 31 Ru    0.00006    0.01554   -0.15771
 32 Ru    0.00019   -0.05311    0.18979
 33 O    -0.84917   -0.00237    0.01637
 34 O     0.84921   -0.00239    0.01646
 35 O    -0.00057   -0.01720   -0.13234
 36 O     0.00014   -0.03393   -0.02878
 37 Ru   -0.00097    0.16495    0.02627
 38 Ru    0.00065   -0.00460   -0.01599
 39 O    -0.00438    0.00647    0.00177
 40 O     0.00543    0.00669    0.00150
 41 O     0.00978    0.01120    0.10823
 42 O    -0.00101   -0.00662   -0.01146
 43 Ru    0.03311    0.04937    0.07193
 44 Ru   -0.04916    0.10666    0.14109
 45 O    -0.19548   -0.29433    0.23388
 46 O     0.19229   -0.30541    0.19011
 47 O    -0.05127    0.00512   -0.11081
 48 O    -0.00004    0.02150    1.99966
 49 Ru    0.00011   -0.01428   -2.39461
 50 Ru   -0.00001    0.00744    1.49569
 51 O    -1.21529    0.00192   -0.59241
 52 O     1.21524    0.00194   -0.59241
 53 O    -0.00008    0.00952   -0.20888
 54 O     0.00002    0.01362    0.36955
 55 Ru    0.00006   -0.01419   -0.16991
 56 Ru    0.00020    0.07046    0.17070
 57 O    -0.86379   -0.00362    0.03981
 58 O     0.86378   -0.00361    0.03986
 59 O    -0.00008    0.02459   -0.11191
 60 O     0.00020    0.04738   -0.05632
 61 Ru   -0.00028   -0.02145    0.01452
 62 Ru   -0.00057   -0.00906   -0.01441
 63 O    -0.01074    0.00169   -0.00368
 64 O     0.01169    0.00158   -0.00354
 65 O     0.00047    0.00648    0.05249
 66 O    -0.00190    0.02339   -0.00561
 67 Ru    0.01334   -0.01831    0.07979
 68 Ru   -0.00415   -0.13466    0.06050
 69 O     0.04413    0.00818   -0.04809
 70 O    -0.04334    0.01109   -0.05930
 71 O    -0.00162   -0.00538   -0.06033
 72 N    -0.71478    0.69572    1.56424
 73 O     0.06039    0.35642   -1.41513
 74 N     0.75007   -0.97998   -0.14901

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ONN               
            O                     
                                  
          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      3.141537    3.483348   24.855951    ( 0.0000,  0.0000,  0.0000)
  73 O      2.604166    4.336126   24.232147    ( 0.0000,  0.0000,  0.0000)
  74 N      3.504828    2.820811   25.706555    ( 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  05:30:47  -2.18   +inf  -533.177625    3      1      
iter:   2  05:33:52  -2.60  -2.62  -537.858072    3      1      
iter:   3  05:36:54  -2.95  -1.74  -533.118311    3      1      
iter:   4  05:40:08  -3.50  -2.78  -533.083919    3      1      
iter:   5  05:43:25  -3.96  -3.57  -533.081521    2      1      
iter:   6  05:46:43  -4.19  -3.57  -533.082505    2      1      
iter:   7  05:50:00  -4.24  -3.78  -533.080652    3      1      
iter:   8  05:53:18  -4.23  -3.68  -533.080594    3      1      
iter:   9  05:56:36  -4.62  -3.78  -533.080577    2      1      
iter:  10  05:59:54  -5.03  -4.00  -533.080280    2      1      
iter:  11  06:03:12  -5.40  -4.20  -533.079909    2      1      
iter:  12  06:06:30  -5.85  -4.21  -533.081889    2      1      
iter:  13  06:09:47  -6.16  -3.76  -533.080417    2      1      
iter:  14  06:13:05  -6.09  -4.25  -533.080284    2      1      
iter:  15  06:16:19  -6.27  -4.15  -533.080135    2      1      
iter:  16  06:19:30  -6.65  -4.51  -533.080431    2      1      
iter:  17  06:22:40  -6.92  -4.67  -533.079980    2      1      
iter:  18  06:25:52  -7.06  -4.38  -533.080361    2      1      
iter:  19  06:29:03  -7.39  -4.77  -533.080155    2      1      
iter:  20  06:32:14  -7.80  -4.75  -533.080163    2      1      

Converged after 20 iterations.

Dipole moment: (-54.160756, -38.314712, 0.278471) |e|*Ang

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

Kinetic:       +334.856090
Potential:     -499.610437
External:        +0.000000
XC:            -384.025713
Entropy (-ST):   -1.823196
Local:          +16.611495
--------------------------
Free energy:   -533.991761
Extrapolated:  -533.080163

Fermi level: -5.58825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.60164    0.11854
  0   343     -5.59386    0.11423
  0   344     -5.57643    0.10455
  0   345     -5.57388    0.10315

  1   342     -5.70843    0.34171
  1   343     -5.61739    0.25438
  1   344     -5.59587    0.23069
  1   345     -5.56371    0.19510



Forces in eV/Ang:
  0 O    -0.00003   -0.01842    1.99948
  1 Ru    0.00002   -0.00365   -2.37914
  2 Ru   -0.00001   -0.00904    1.49081
  3 O    -1.15886    0.00094   -0.56813
  4 O     1.15886    0.00094   -0.56810
  5 O    -0.00010   -0.01753   -0.17347
  6 O     0.00001   -0.01580    0.36920
  7 Ru    0.00016    0.00031   -0.12812
  8 Ru    0.00024   -0.02310    0.15764
  9 O    -0.78882    0.00283    0.06695
 10 O     0.78870    0.00283    0.06687
 11 O    -0.00019   -0.01353   -0.09083
 12 O     0.00019   -0.00355    0.04904
 13 Ru    0.00016   -0.15474    0.04732
 14 Ru   -0.00032    0.00278   -0.02668
 15 O    -0.01226    0.00224    0.01194
 16 O     0.01326    0.00207    0.01119
 17 O     0.00261    0.00096    0.07852
 18 O    -0.00312    0.00684   -0.01111
 19 Ru    0.00456   -0.01654    0.10532
 20 Ru   -0.01781    0.00660   -1.39080
 21 O    -0.18313    0.26350    0.25372
 22 O     0.18389    0.26455    0.25459
 23 O    -0.00165   -0.00685   -0.09179
 24 O    -0.00004   -0.00212    1.97982
 25 Ru    0.00010    0.01779   -2.40874
 26 Ru    0.00001    0.00153    1.51617
 27 O    -1.21503   -0.00279   -0.59448
 28 O     1.21501   -0.00281   -0.59450
 29 O    -0.00007    0.00876   -0.25189
 30 O    -0.00001    0.00148    0.36149
 31 Ru    0.00006    0.01558   -0.15786
 32 Ru    0.00019   -0.05309    0.18911
 33 O    -0.84905   -0.00236    0.01614
 34 O     0.84910   -0.00238    0.01622
 35 O    -0.00059   -0.01717   -0.13251
 36 O     0.00015   -0.03390   -0.02884
 37 Ru   -0.00099    0.16487    0.02549
 38 Ru    0.00068   -0.00441   -0.01662
 39 O    -0.00421    0.00651    0.00155
 40 O     0.00526    0.00673    0.00128
 41 O     0.01002    0.01029    0.10466
 42 O    -0.00088   -0.00639   -0.01220
 43 Ru    0.03327    0.04830    0.08431
 44 Ru   -0.05064    0.11100    0.14273
 45 O    -0.19737   -0.29315    0.24425
 46 O     0.19389   -0.30431    0.20167
 47 O    -0.05260    0.00373   -0.10620
 48 O    -0.00004    0.02147    1.99770
 49 Ru    0.00011   -0.01435   -2.39821
 50 Ru   -0.00001    0.00738    1.49194
 51 O    -1.21495    0.00190   -0.59379
 52 O     1.21490    0.00192   -0.59380
 53 O    -0.00008    0.00950   -0.20892
 54 O     0.00002    0.01361    0.36948
 55 Ru    0.00006   -0.01421   -0.17005
 56 Ru    0.00020    0.07040    0.17007
 57 O    -0.86368   -0.00362    0.03958
 58 O     0.86367   -0.00361    0.03964
 59 O    -0.00008    0.02457   -0.11211
 60 O     0.00021    0.04714   -0.05668
 61 Ru   -0.00028   -0.02095    0.01407
 62 Ru   -0.00058   -0.00917   -0.01491
 63 O    -0.01056    0.00170   -0.00385
 64 O     0.01152    0.00158   -0.00371
 65 O     0.00049    0.00626    0.05209
 66 O    -0.00194    0.02315   -0.00620
 67 Ru    0.01412   -0.01765    0.08896
 68 Ru   -0.00432   -0.13329    0.07065
 69 O     0.04322    0.00727   -0.04200
 70 O    -0.04257    0.01020   -0.05382
 71 O    -0.00156   -0.00520   -0.05662
 72 N    -0.54058    0.44082    1.88082
 73 O    -0.11807    0.53333   -1.61798
 74 N     0.73693   -1.00195   -0.26333

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ONN               
            O                     
                                  
          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      3.133575    3.469338   24.844790    ( 0.0000,  0.0000,  0.0000)
  73 O      2.576759    4.333169   24.251482    ( 0.0000,  0.0000,  0.0000)
  74 N      3.517160    2.794342   25.679219    ( 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  06:49:54  -2.16   +inf  -533.103511    3      1      
iter:   2  06:52:59  -2.79  -2.85  -534.342109    3      1      
iter:   3  06:56:03  -3.15  -2.01  -533.087620    3      1      
iter:   4  06:59:06  -3.58  -3.06  -533.073786    3      1      
iter:   5  07:02:12  -3.90  -3.53  -533.073221    3      1      
iter:   6  07:05:29  -4.05  -3.65  -533.071353    3      1      
iter:   7  07:08:46  -4.12  -3.82  -533.072116    3      1      
iter:   8  07:12:04  -4.46  -3.69  -533.069470    3      1      
iter:   9  07:15:22  -4.74  -3.50  -533.072140    3      1      
iter:  10  07:18:40  -4.84  -3.75  -533.070767    2      1      
iter:  11  07:21:59  -5.15  -3.66  -533.070845    3      1      
iter:  12  07:25:17  -5.46  -3.96  -533.070217    2      1      
iter:  13  07:28:36  -5.76  -4.09  -533.070697    2      1      
iter:  14  07:31:54  -6.03  -4.36  -533.069867    2      1      
iter:  15  07:35:13  -6.17  -3.90  -533.070850    2      1      
iter:  16  07:38:30  -6.42  -4.33  -533.070543    2      1      
iter:  17  07:41:47  -6.44  -4.26  -533.070728    3      1      
iter:  18  07:45:06  -6.53  -4.12  -533.070310    2      1      
iter:  19  07:48:16  -6.57  -4.29  -533.070870    2      1      
iter:  20  07:51:26  -6.91  -4.38  -533.070442    2      1      
iter:  21  07:54:30  -7.08  -4.55  -533.070743    2      1      
iter:  22  07:57:33  -7.13  -4.56  -533.070617    2      1      
iter:  23  08:00:36  -6.81  -4.67  -533.070603    2      1      
iter:  24  08:03:40  -6.94  -4.42  -533.070412    2      1      
iter:  25  08:06:44  -7.27  -4.58  -533.070642    2      1      
iter:  26  08:09:47  -7.58  -4.84  -533.070497    2      1      

Converged after 26 iterations.

Dipole moment: (-54.162156, -38.313498, 0.275907) |e|*Ang

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

Kinetic:       +334.583739
Potential:     -499.414991
External:        +0.000000
XC:            -383.940717
Entropy (-ST):   -1.823219
Local:          +16.613081
--------------------------
Free energy:   -533.982107
Extrapolated:  -533.070497

Fermi level: -5.58988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.60338    0.11859
  0   343     -5.59559    0.11428
  0   344     -5.57805    0.10454
  0   345     -5.57548    0.10312

  1   342     -5.71005    0.34170
  1   343     -5.61914    0.25450
  1   344     -5.59752    0.23071
  1   345     -5.56534    0.19509



Forces in eV/Ang:
  0 O    -0.00003   -0.01842    2.00133
  1 Ru    0.00002   -0.00341   -2.37660
  2 Ru   -0.00001   -0.00906    1.49392
  3 O    -1.15907    0.00103   -0.56698
  4 O     1.15907    0.00103   -0.56696
  5 O    -0.00010   -0.01757   -0.17347
  6 O     0.00001   -0.01581    0.36899
  7 Ru    0.00016    0.00047   -0.12824
  8 Ru    0.00024   -0.02309    0.15787
  9 O    -0.78890    0.00286    0.06699
 10 O     0.78877    0.00286    0.06691
 11 O    -0.00018   -0.01353   -0.09077
 12 O     0.00018   -0.00344    0.04888
 13 Ru    0.00015   -0.15459    0.04845
 14 Ru   -0.00036    0.00280   -0.02602
 15 O    -0.01241    0.00231    0.01232
 16 O     0.01342    0.00213    0.01157
 17 O     0.00245    0.00150    0.08024
 18 O    -0.00326    0.00708   -0.01115
 19 Ru    0.00420   -0.01628    0.09986
 20 Ru   -0.01675    0.00299   -1.40258
 21 O    -0.18276    0.26348    0.24812
 22 O     0.18365    0.26439    0.24893
 23 O    -0.00177   -0.00781   -0.10002
 24 O    -0.00004   -0.00232    1.98173
 25 Ru    0.00011    0.01756   -2.40623
 26 Ru    0.00001    0.00131    1.51917
 27 O    -1.21525   -0.00290   -0.59336
 28 O     1.21523   -0.00292   -0.59337
 29 O    -0.00007    0.00862   -0.25183
 30 O    -0.00000    0.00145    0.36143
 31 Ru    0.00006    0.01542   -0.15800
 32 Ru    0.00020   -0.05321    0.18941
 33 O    -0.84914   -0.00239    0.01618
 34 O     0.84918   -0.00241    0.01627
 35 O    -0.00059   -0.01722   -0.13248
 36 O     0.00014   -0.03402   -0.02865
 37 Ru   -0.00102    0.16448    0.02677
 38 Ru    0.00068   -0.00463   -0.01610
 39 O    -0.00439    0.00646    0.00204
 40 O     0.00546    0.00669    0.00176
 41 O     0.01029    0.00921    0.10377
 42 O    -0.00094   -0.00687   -0.01212
 43 Ru    0.03281    0.04787    0.07757
 44 Ru   -0.05193    0.11528    0.13106
 45 O    -0.19689   -0.29223    0.23974
 46 O     0.19388   -0.30360    0.19680
 47 O    -0.05514    0.00546   -0.11538
 48 O    -0.00004    0.02166    1.99965
 49 Ru    0.00012   -0.01435   -2.39543
 50 Ru   -0.00001    0.00763    1.49495
 51 O    -1.21520    0.00192   -0.59270
 52 O     1.21514    0.00194   -0.59271
 53 O    -0.00008    0.00969   -0.20890
 54 O     0.00003    0.01365    0.36939
 55 Ru    0.00006   -0.01421   -0.17015
 56 Ru    0.00021    0.07054    0.17036
 57 O    -0.86377   -0.00363    0.03962
 58 O     0.86377   -0.00361    0.03969
 59 O    -0.00007    0.02461   -0.11206
 60 O     0.00019    0.04713   -0.05673
 61 Ru   -0.00029   -0.02061    0.01499
 62 Ru   -0.00059   -0.00897   -0.01433
 63 O    -0.01067    0.00169   -0.00352
 64 O     0.01164    0.00156   -0.00337
 65 O     0.00048    0.00643    0.05309
 66 O    -0.00201    0.02339   -0.00641
 67 Ru    0.01458   -0.01757    0.08440
 68 Ru   -0.00445   -0.13254    0.06256
 69 O     0.04321    0.00668   -0.04553
 70 O    -0.04235    0.01006   -0.05814
 71 O    -0.00180   -0.00560   -0.06246
 72 N    -0.48331    0.38338    1.99181
 73 O    -0.05304    0.48739   -1.55827
 74 N     0.67082   -0.87493   -0.42019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ONN               
            O                     
                                  
          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      3.125789    3.454640   24.835821    ( 0.0000,  0.0000,  0.0000)
  73 O      2.550855    4.326597   24.272299    ( 0.0000,  0.0000,  0.0000)
  74 N      3.530131    2.767986   25.652069    ( 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  08:17:05  -2.18   +inf  -533.104062    3      1      
iter:   2  08:20:08  -2.76  -2.81  -535.038234    3      1      
iter:   3  08:23:12  -3.13  -1.92  -533.068731    3      1      
iter:   4  08:26:15  -3.63  -3.25  -533.066080    3      1      
iter:   5  08:29:32  -3.98  -3.62  -533.064434    2      1      
iter:   6  08:32:49  -4.10  -3.84  -533.064474    3      1      
iter:   7  08:36:07  -4.07  -3.81  -533.062472    3      1      
iter:   8  08:39:25  -4.51  -4.06  -533.062452    2      1      
iter:   9  08:42:44  -4.86  -4.09  -533.065799    2      1      
iter:  10  08:46:02  -5.13  -3.57  -533.062988    3      1      
iter:  11  08:49:20  -5.55  -3.99  -533.062409    3      1      
iter:  12  08:52:38  -5.74  -3.95  -533.063098    3      1      
iter:  13  08:55:55  -5.97  -4.32  -533.063137    2      1      
iter:  14  08:59:13  -6.14  -4.47  -533.062796    2      1      
iter:  15  09:02:32  -6.37  -4.25  -533.064002    2      1      
iter:  16  09:05:49  -6.77  -3.99  -533.063083    2      1      
iter:  17  09:09:00  -6.66  -4.49  -533.062694    2      1      
iter:  18  09:12:10  -6.74  -4.15  -533.063000    2      1      
iter:  19  09:15:21  -7.19  -4.65  -533.063066    2      1      
iter:  20  09:18:32  -7.12  -4.61  -533.062881    2      1      
iter:  21  09:21:37  -7.33  -4.82  -533.063187    2      1      
iter:  22  09:24:42  -7.33  -4.47  -533.062911    2      1      
iter:  23  09:27:48  -7.36  -4.83  -533.062849    2      1      
iter:  24  09:30:53  -7.30  -4.61  -533.062940    2      1      
iter:  25  09:33:55  -7.60  -4.83  -533.063036    2      1      

Converged after 25 iterations.

Dipole moment: (-54.163811, -38.311878, 0.273711) |e|*Ang

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

Kinetic:       +334.432069
Potential:     -499.286745
External:        +0.000000
XC:            -383.906765
Entropy (-ST):   -1.822900
Local:          +16.609855
--------------------------
Free energy:   -533.974486
Extrapolated:  -533.063036

Fermi level: -5.59168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.60517    0.11859
  0   343     -5.59724    0.11420
  0   344     -5.58002    0.10464
  0   345     -5.57748    0.10324

  1   342     -5.71175    0.34163
  1   343     -5.62118    0.25477
  1   344     -5.59929    0.23068
  1   345     -5.56741    0.19539



Forces in eV/Ang:
  0 O    -0.00003   -0.01849    2.00190
  1 Ru    0.00001   -0.00374   -2.37537
  2 Ru   -0.00001   -0.00914    1.49285
  3 O    -1.15885    0.00085   -0.56687
  4 O     1.15885    0.00086   -0.56685
  5 O    -0.00010   -0.01764   -0.17339
  6 O     0.00001   -0.01584    0.36956
  7 Ru    0.00016    0.00031   -0.12780
  8 Ru    0.00024   -0.02315    0.15850
  9 O    -0.78884    0.00282    0.06741
 10 O     0.78870    0.00282    0.06733
 11 O    -0.00017   -0.01355   -0.09069
 12 O     0.00018   -0.00331    0.04893
 13 Ru    0.00013   -0.15454    0.04924
 14 Ru   -0.00038    0.00267   -0.02517
 15 O    -0.01248    0.00233    0.01264
 16 O     0.01350    0.00214    0.01187
 17 O     0.00229    0.00195    0.08081
 18 O    -0.00330    0.00711   -0.01192
 19 Ru    0.00403   -0.01585    0.10750
 20 Ru   -0.01589   -0.00000   -1.39959
 21 O    -0.18307    0.26336    0.24945
 22 O     0.18397    0.26431    0.25040
 23 O    -0.00115   -0.00728   -0.09936
 24 O    -0.00004   -0.00200    1.98222
 25 Ru    0.00011    0.01782   -2.40491
 26 Ru    0.00001    0.00165    1.51819
 27 O    -1.21504   -0.00276   -0.59325
 28 O     1.21501   -0.00278   -0.59327
 29 O    -0.00007    0.00886   -0.25178
 30 O    -0.00001    0.00154    0.36177
 31 Ru    0.00006    0.01551   -0.15757
 32 Ru    0.00020   -0.05310    0.18988
 33 O    -0.84908   -0.00237    0.01661
 34 O     0.84912   -0.00239    0.01669
 35 O    -0.00059   -0.01723   -0.13244
 36 O     0.00014   -0.03399   -0.02823
 37 Ru   -0.00105    0.16406    0.02762
 38 Ru    0.00071   -0.00463   -0.01549
 39 O    -0.00445    0.00641    0.00242
 40 O     0.00553    0.00665    0.00213
 41 O     0.01037    0.00829    0.10167
 42 O    -0.00087   -0.00698   -0.01294
 43 Ru    0.03248    0.04707    0.08626
 44 Ru   -0.05261    0.11880    0.12726
 45 O    -0.19805   -0.29097    0.24454
 46 O     0.19512   -0.30233    0.20220
 47 O    -0.05689    0.00546   -0.11469
 48 O    -0.00004    0.02142    2.00015
 49 Ru    0.00012   -0.01430   -2.39452
 50 Ru   -0.00001    0.00737    1.49400
 51 O    -1.21494    0.00195   -0.59254
 52 O     1.21489    0.00198   -0.59256
 53 O    -0.00008    0.00953   -0.20891
 54 O     0.00003    0.01359    0.36970
 55 Ru    0.00005   -0.01414   -0.16984
 56 Ru    0.00021    0.07048    0.17087
 57 O    -0.86371   -0.00360    0.03997
 58 O     0.86371   -0.00359    0.04004
 59 O    -0.00007    0.02465   -0.11204
 60 O     0.00019    0.04696   -0.05662
 61 Ru   -0.00029   -0.02015    0.01575
 62 Ru   -0.00059   -0.00884   -0.01357
 63 O    -0.01070    0.00174   -0.00318
 64 O     0.01167    0.00160   -0.00304
 65 O     0.00048    0.00653    0.05382
 66 O    -0.00204    0.02346   -0.00735
 67 Ru    0.01508   -0.01733    0.09219
 68 Ru   -0.00458   -0.13145    0.06467
 69 O     0.04230    0.00581   -0.04225
 70 O    -0.04143    0.00934   -0.05545
 71 O    -0.00188   -0.00585   -0.06102
 72 N    -0.43341    0.29141    2.06995
 73 O    -0.09287    0.52522   -1.54790
 74 N     0.61410   -0.82752   -0.54042

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ONN               
            O                     
                                  
          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      3.118222    3.439771   24.826996    ( 0.0000,  0.0000,  0.0000)
  73 O      2.524941    4.319502   24.293449    ( 0.0000,  0.0000,  0.0000)
  74 N      3.542666    2.741426   25.624913    ( 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  09:41:45  -2.18   +inf  -533.081318    3      1      
iter:   2  09:45:04  -2.71  -2.74  -535.645916    3      1      
iter:   3  09:48:23  -3.07  -1.91  -533.060160    3      1      
iter:   4  09:51:42  -3.61  -3.46  -533.060228    3      1      
iter:   5  09:55:00  -3.92  -3.54  -533.060107    3      1      
iter:   6  09:58:18  -4.10  -3.50  -533.056904    3      1      
iter:   7  10:01:36  -4.26  -3.58  -533.057805    2      1      
iter:   8  10:04:54  -4.21  -3.68  -533.055936    3      1      
iter:   9  10:08:13  -4.66  -4.06  -533.055166    2      1      
iter:  10  10:11:30  -5.12  -3.70  -533.057844    2      1      
iter:  11  10:14:43  -5.35  -3.75  -533.056366    2      1      
iter:  12  10:17:54  -5.57  -4.15  -533.056000    3      1      
iter:  13  10:21:05  -5.70  -3.98  -533.056995    2      1      
iter:  14  10:24:16  -5.91  -4.09  -533.056679    2      1      
iter:  15  10:27:27  -6.17  -4.39  -533.056134    2      1      
iter:  16  10:30:32  -6.41  -4.21  -533.057443    2      1      
iter:  17  10:33:37  -6.47  -3.97  -533.056407    2      1      
iter:  18  10:36:42  -6.58  -4.33  -533.056136    2      1      
iter:  19  10:39:46  -6.77  -4.23  -533.056485    2      1      
iter:  20  10:42:51  -7.12  -4.65  -533.056338    2      1      
iter:  21  10:45:52  -7.09  -4.69  -533.056191    2      1      
iter:  22  10:49:10  -7.00  -4.48  -533.057018    2      1      
iter:  23  10:52:27  -6.94  -4.16  -533.056385    2      1      
iter:  24  10:55:45  -7.08  -4.73  -533.056305    2      1      
iter:  25  10:59:03  -7.44  -4.66  -533.056476    2      1      

Converged after 25 iterations.

Dipole moment: (-54.165051, -38.310492, 0.271361) |e|*Ang

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

Kinetic:       +334.201824
Potential:     -499.108269
External:        +0.000000
XC:            -383.844630
Entropy (-ST):   -1.822886
Local:          +16.606042
--------------------------
Free energy:   -533.967918
Extrapolated:  -533.056476

Fermi level: -5.59357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.60713    0.11863
  0   343     -5.59920    0.11424
  0   344     -5.58189    0.10463
  0   345     -5.57931    0.10320

  1   342     -5.71365    0.34163
  1   343     -5.62314    0.25484
  1   344     -5.60121    0.23070
  1   345     -5.56927    0.19535



Forces in eV/Ang:
  0 O    -0.00003   -0.01833    2.00268
  1 Ru    0.00001   -0.00317   -2.37432
  2 Ru   -0.00001   -0.00894    1.49333
  3 O    -1.15872    0.00112   -0.56653
  4 O     1.15872    0.00113   -0.56650
  5 O    -0.00011   -0.01751   -0.17318
  6 O     0.00001   -0.01579    0.36971
  7 Ru    0.00016    0.00059   -0.12708
  8 Ru    0.00024   -0.02304    0.15908
  9 O    -0.78879    0.00288    0.06777
 10 O     0.78865    0.00288    0.06769
 11 O    -0.00016   -0.01351   -0.09049
 12 O     0.00019   -0.00313    0.04873
 13 Ru    0.00012   -0.15443    0.04911
 14 Ru   -0.00041    0.00276   -0.02551
 15 O    -0.01256    0.00235    0.01259
 16 O     0.01358    0.00216    0.01182
 17 O     0.00216    0.00252    0.08087
 18 O    -0.00337    0.00742   -0.01228
 19 Ru    0.00391   -0.01565    0.10764
 20 Ru   -0.01507   -0.00274   -1.40076
 21 O    -0.18303    0.26342    0.24827
 22 O     0.18387    0.26442    0.24945
 23 O    -0.00026   -0.00740   -0.10329
 24 O    -0.00004   -0.00250    1.98307
 25 Ru    0.00011    0.01747   -2.40409
 26 Ru    0.00001    0.00107    1.51861
 27 O    -1.21486   -0.00294   -0.59288
 28 O     1.21484   -0.00297   -0.59289
 29 O    -0.00007    0.00849   -0.25149
 30 O    -0.00001    0.00139    0.36214
 31 Ru    0.00006    0.01536   -0.15687
 32 Ru    0.00020   -0.05329    0.19059
 33 O    -0.84905   -0.00239    0.01696
 34 O     0.84909   -0.00241    0.01704
 35 O    -0.00060   -0.01723   -0.13217
 36 O     0.00014   -0.03409   -0.02809
 37 Ru   -0.00104    0.16366    0.02771
 38 Ru    0.00072   -0.00466   -0.01576
 39 O    -0.00456    0.00644    0.00247
 40 O     0.00562    0.00669    0.00219
 41 O     0.01050    0.00754    0.09984
 42 O    -0.00083   -0.00699   -0.01315
 43 Ru    0.03239    0.04655    0.08654
 44 Ru   -0.05357    0.12216    0.12175
 45 O    -0.19850   -0.29030    0.24484
 46 O     0.19556   -0.30153    0.20385
 47 O    -0.05762    0.00578   -0.11954
 48 O    -0.00004    0.02173    2.00105
 49 Ru    0.00012   -0.01450   -2.39300
 50 Ru   -0.00001    0.00775    1.49440
 51 O    -1.21486    0.00185   -0.59226
 52 O     1.21480    0.00188   -0.59228
 53 O    -0.00008    0.00975   -0.20863
 54 O     0.00003    0.01368    0.37020
 55 Ru    0.00005   -0.01428   -0.16906
 56 Ru    0.00021    0.07059    0.17161
 57 O    -0.86368   -0.00365    0.04040
 58 O     0.86368   -0.00363    0.04047
 59 O    -0.00007    0.02460   -0.11179
 60 O     0.00019    0.04685   -0.05671
 61 Ru   -0.00028   -0.01977    0.01594
 62 Ru   -0.00060   -0.00891   -0.01375
 63 O    -0.01079    0.00170   -0.00312
 64 O     0.01175    0.00155   -0.00296
 65 O     0.00050    0.00632    0.05408
 66 O    -0.00209    0.02318   -0.00767
 67 Ru    0.01574   -0.01715    0.09178
 68 Ru   -0.00468   -0.13066    0.06350
 69 O     0.04208    0.00537   -0.04305
 70 O    -0.04128    0.00891   -0.05644
 71 O    -0.00184   -0.00577   -0.06383
 72 N    -0.39414    0.29314    2.22428
 73 O    -0.07553    0.47961   -1.50280
 74 N     0.59637   -0.76926   -0.64991

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ONN               
            O                     
                                  
          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      3.111437    3.425058   24.821593    ( 0.0000,  0.0000,  0.0000)
  73 O      2.500065    4.307157   24.316729    ( 0.0000,  0.0000,  0.0000)
  74 N      3.556062    2.714337   25.598707    ( 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  11:08:13  -2.18   +inf  -533.056397    3      1      
iter:   2  11:11:32  -2.85  -2.95  -533.991856    3      1      
iter:   3  11:14:50  -3.26  -2.13  -533.058643    3      1      
iter:   4  11:18:08  -3.67  -3.14  -533.054930    3      1      
iter:   5  11:21:26  -3.88  -3.60  -533.052051    2      1      
iter:   6  11:24:40  -4.01  -3.69  -533.050650    2      1      
iter:   7  11:27:52  -4.33  -3.43  -533.051662    2      1      
iter:   8  11:31:02  -4.68  -3.85  -533.050417    2      1      
iter:   9  11:34:13  -4.85  -3.65  -533.051043    3      1      
iter:  10  11:37:21  -4.90  -3.85  -533.052599    3      1      
iter:  11  11:40:25  -5.42  -3.90  -533.052095    2      1      
iter:  12  11:43:30  -5.84  -4.07  -533.051146    2      1      
iter:  13  11:46:35  -6.06  -4.17  -533.052271    2      1      
iter:  14  11:49:40  -6.21  -4.02  -533.051543    2      1      
iter:  15  11:52:45  -6.29  -4.25  -533.051415    2      1      
iter:  16  11:55:47  -6.53  -4.44  -533.051240    2      1      
iter:  17  11:58:57  -6.59  -4.35  -533.051766    2      1      
iter:  18  12:02:15  -6.78  -4.25  -533.051201    2      1      
iter:  19  12:05:32  -6.99  -4.59  -533.051541    2      1      
iter:  20  12:08:49  -7.20  -4.56  -533.051527    2      1      
iter:  21  12:12:06  -7.53  -4.59  -533.051477    2      1      

Converged after 21 iterations.

Dipole moment: (-54.167451, -38.307618, 0.267753) |e|*Ang

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

Kinetic:       +334.179532
Potential:     -499.074682
External:        +0.000000
XC:            -383.849837
Entropy (-ST):   -1.822767
Local:          +16.604893
--------------------------
Free energy:   -533.962861
Extrapolated:  -533.051477

Fermi level: -5.59670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.61032    0.11867
  0   343     -5.60232    0.11423
  0   344     -5.58506    0.10465
  0   345     -5.58252    0.10325

  1   342     -5.71672    0.34158
  1   343     -5.62637    0.25495
  1   344     -5.60432    0.23069
  1   345     -5.57248    0.19544



Forces in eV/Ang:
  0 O    -0.00003   -0.01839    2.00257
  1 Ru    0.00001   -0.00361   -2.37368
  2 Ru   -0.00002   -0.00903    1.49331
  3 O    -1.15909    0.00094   -0.56629
  4 O     1.15910    0.00094   -0.56627
  5 O    -0.00010   -0.01759   -0.17326
  6 O     0.00001   -0.01580    0.37010
  7 Ru    0.00016    0.00038   -0.12680
  8 Ru    0.00023   -0.02307    0.15950
  9 O    -0.78885    0.00285    0.06802
 10 O     0.78872    0.00285    0.06794
 11 O    -0.00016   -0.01352   -0.09051
 12 O     0.00020   -0.00299    0.04830
 13 Ru    0.00010   -0.15439    0.04900
 14 Ru   -0.00041    0.00268   -0.02567
 15 O    -0.01264    0.00229    0.01237
 16 O     0.01367    0.00210    0.01158
 17 O     0.00198    0.00295    0.08064
 18 O    -0.00334    0.00746   -0.01314
 19 Ru    0.00381   -0.01503    0.11275
 20 Ru   -0.01418   -0.00556   -1.39783
 21 O    -0.18340    0.26333    0.24952
 22 O     0.18416    0.26449    0.25101
 23 O     0.00091   -0.00680   -0.10362
 24 O    -0.00005   -0.00211    1.98282
 25 Ru    0.00011    0.01785   -2.40337
 26 Ru    0.00001    0.00156    1.51865
 27 O    -1.21525   -0.00278   -0.59265
 28 O     1.21523   -0.00280   -0.59267
 29 O    -0.00007    0.00878   -0.25150
 30 O    -0.00001    0.00150    0.36232
 31 Ru    0.00006    0.01552   -0.15660
 32 Ru    0.00019   -0.05313    0.19084
 33 O    -0.84914   -0.00236    0.01723
 34 O     0.84918   -0.00238    0.01732
 35 O    -0.00061   -0.01723   -0.13224
 36 O     0.00015   -0.03407   -0.02803
 37 Ru   -0.00105    0.16321    0.02770
 38 Ru    0.00076   -0.00459   -0.01609
 39 O    -0.00466    0.00650    0.00234
 40 O     0.00571    0.00675    0.00205
 41 O     0.01040    0.00692    0.09663
 42 O    -0.00070   -0.00696   -0.01401
 43 Ru    0.03192    0.04539    0.09255
 44 Ru   -0.05354    0.12512    0.11806
 45 O    -0.19999   -0.28912    0.24936
 46 O     0.19687   -0.30005    0.21011
 47 O    -0.05805    0.00546   -0.11882
 48 O    -0.00004    0.02141    2.00077
 49 Ru    0.00012   -0.01445   -2.39292
 50 Ru   -0.00001    0.00736    1.49444
 51 O    -1.21518    0.00189   -0.59198
 52 O     1.21512    0.00191   -0.59199
 53 O    -0.00008    0.00955   -0.20869
 54 O     0.00002    0.01360    0.37035
 55 Ru    0.00005   -0.01423   -0.16884
 56 Ru    0.00020    0.07047    0.17192
 57 O    -0.86376   -0.00364    0.04063
 58 O     0.86376   -0.00362    0.04071
 59 O    -0.00007    0.02461   -0.11185
 60 O     0.00019    0.04669   -0.05702
 61 Ru   -0.00028   -0.01927    0.01599
 62 Ru   -0.00058   -0.00890   -0.01390
 63 O    -0.01087    0.00172   -0.00317
 64 O     0.01182    0.00156   -0.00302
 65 O     0.00050    0.00616    0.05397
 66 O    -0.00208    0.02313   -0.00862
 67 Ru    0.01624   -0.01677    0.09602
 68 Ru   -0.00478   -0.12930    0.06574
 69 O     0.04123    0.00449   -0.04021
 70 O    -0.04053    0.00785   -0.05368
 71 O    -0.00180   -0.00582   -0.06321
 72 N    -0.30017    0.12546    2.34643
 73 O    -0.18557    0.61234   -1.61133
 74 N     0.55179   -0.63008   -0.74306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.106202    3.408408   24.819447    ( 0.0000,  0.0000,  0.0000)
  73 O      2.475133    4.288481   24.341820    ( 0.0000,  0.0000,  0.0000)
  74 N      3.570081    2.688183   25.574494    ( 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  12:20:00  -2.14   +inf  -533.066066    3      1      
iter:   2  12:23:16  -2.80  -2.84  -533.945362    4      1      
iter:   3  12:26:34  -3.21  -2.14  -533.084353    3      1      
iter:   4  12:29:53  -3.59  -2.76  -533.053765    3      1      
iter:   5  12:33:06  -3.79  -3.43  -533.047304    2      1      
iter:   6  12:36:18  -3.97  -3.44  -533.046993    3      1      
iter:   7  12:39:30  -4.25  -3.29  -533.047122    3      1      
iter:   8  12:42:41  -4.69  -3.72  -533.045858    2      1      
iter:   9  12:45:51  -4.89  -3.46  -533.046630    3      1      
iter:  10  12:48:57  -4.76  -3.85  -533.047686    3      1      
iter:  11  12:52:01  -5.47  -3.92  -533.047112    2      1      
iter:  12  12:55:05  -5.67  -4.15  -533.046537    2      1      
iter:  13  12:58:09  -5.82  -4.38  -533.047017    2      1      
iter:  14  13:01:13  -6.17  -4.17  -533.045852    2      1      
iter:  15  13:04:17  -6.50  -3.97  -533.046467    2      1      
iter:  16  13:07:22  -6.43  -4.48  -533.046727    2      1      
iter:  17  13:10:23  -6.84  -4.36  -533.046767    2      1      
iter:  18  13:13:37  -7.39  -4.54  -533.046650    2      1      
iter:  19  13:16:54  -7.60  -4.84  -533.046727    2      1      

Converged after 19 iterations.

Dipole moment: (-54.169456, -38.304986, 0.264127) |e|*Ang

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

Kinetic:       +334.554122
Potential:     -499.352150
External:        +0.000000
XC:            -383.940135
Entropy (-ST):   -1.822723
Local:          +16.602798
--------------------------
Free energy:   -533.958088
Extrapolated:  -533.046727

Fermi level: -5.60006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.61378    0.11872
  0   343     -5.60566    0.11422
  0   344     -5.58847    0.10468
  0   345     -5.58595    0.10329

  1   342     -5.72013    0.34162
  1   343     -5.62972    0.25494
  1   344     -5.60771    0.23071
  1   345     -5.57592    0.19552



Forces in eV/Ang:
  0 O    -0.00003   -0.01845    2.00171
  1 Ru    0.00001   -0.00376   -2.37468
  2 Ru   -0.00001   -0.00914    1.49218
  3 O    -1.15916    0.00089   -0.56672
  4 O     1.15916    0.00090   -0.56670
  5 O    -0.00010   -0.01767   -0.17320
  6 O     0.00001   -0.01582    0.37045
  7 Ru    0.00016    0.00019   -0.12642
  8 Ru    0.00023   -0.02315    0.15958
  9 O    -0.78877    0.00280    0.06791
 10 O     0.78864    0.00279    0.06783
 11 O    -0.00015   -0.01355   -0.09059
 12 O     0.00021   -0.00285    0.04809
 13 Ru    0.00010   -0.15477    0.04871
 14 Ru   -0.00043    0.00248   -0.02568
 15 O    -0.01265    0.00228    0.01223
 16 O     0.01367    0.00208    0.01144
 17 O     0.00184    0.00324    0.07973
 18 O    -0.00332    0.00748   -0.01353
 19 Ru    0.00356   -0.01501    0.11965
 20 Ru   -0.01321   -0.00839   -1.39279
 21 O    -0.18376    0.26310    0.25250
 22 O     0.18440    0.26438    0.25429
 23 O     0.00185   -0.00628   -0.10311
 24 O    -0.00005   -0.00200    1.98194
 25 Ru    0.00010    0.01792   -2.40424
 26 Ru    0.00001    0.00172    1.51754
 27 O    -1.21532   -0.00276   -0.59310
 28 O     1.21529   -0.00278   -0.59311
 29 O    -0.00007    0.00886   -0.25140
 30 O    -0.00001    0.00152    0.36264
 31 Ru    0.00006    0.01561   -0.15622
 32 Ru    0.00019   -0.05297    0.19087
 33 O    -0.84907   -0.00233    0.01714
 34 O     0.84911   -0.00235    0.01722
 35 O    -0.00061   -0.01716   -0.13234
 36 O     0.00016   -0.03404   -0.02788
 37 Ru   -0.00100    0.16319    0.02753
 38 Ru    0.00076   -0.00428   -0.01603
 39 O    -0.00467    0.00649    0.00221
 40 O     0.00569    0.00674    0.00192
 41 O     0.01023    0.00641    0.09342
 42 O    -0.00061   -0.00654   -0.01444
 43 Ru    0.03111    0.04446    0.09926
 44 Ru   -0.05272    0.12783    0.11492
 45 O    -0.20109   -0.28786    0.25546
 46 O     0.19798   -0.29856    0.21729
 47 O    -0.05869    0.00564   -0.11780
 48 O    -0.00004    0.02138    1.99988
 49 Ru    0.00012   -0.01438   -2.39400
 50 Ru   -0.00001    0.00730    1.49336
 51 O    -1.21524    0.00192   -0.59240
 52 O     1.21518    0.00194   -0.59242
 53 O    -0.00008    0.00955   -0.20866
 54 O     0.00002    0.01360    0.37064
 55 Ru    0.00005   -0.01412   -0.16848
 56 Ru    0.00020    0.07039    0.17198
 57 O    -0.86370   -0.00362    0.04051
 58 O     0.86371   -0.00360    0.04059
 59 O    -0.00008    0.02458   -0.11193
 60 O     0.00020    0.04651   -0.05721
 61 Ru   -0.00023   -0.01878    0.01592
 62 Ru   -0.00058   -0.00903   -0.01371
 63 O    -0.01087    0.00175   -0.00325
 64 O     0.01180    0.00158   -0.00310
 65 O     0.00051    0.00608    0.05367
 66 O    -0.00206    0.02277   -0.00897
 67 Ru    0.01638   -0.01607    0.10267
 68 Ru   -0.00474   -0.12804    0.07082
 69 O     0.04049    0.00367   -0.03575
 70 O    -0.03982    0.00690   -0.04934
 71 O    -0.00176   -0.00623   -0.06115
 72 N    -0.19744    0.02845    2.29452
 73 O    -0.29329    0.79758   -1.61912
 74 N     0.59408   -0.66924   -0.64311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.102847    3.391749   24.817819    ( 0.0000,  0.0000,  0.0000)
  73 O      2.450461    4.269598   24.367014    ( 0.0000,  0.0000,  0.0000)
  74 N      3.584213    2.662507   25.553079    ( 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  13:49:00  -2.15   +inf  -533.096330    3      1      
iter:   2  13:52:09  -2.58  -2.61  -537.606348    3      1      
iter:   3  13:55:19  -2.95  -1.79  -533.072777    4      1      
iter:   4  13:58:28  -3.50  -2.87  -533.049709    3      1      
iter:   5  14:01:39  -3.91  -3.28  -533.045053    3      1      
iter:   6  14:04:43  -3.95  -3.43  -533.039303    2      1      
iter:   7  14:07:48  -4.27  -3.41  -533.042911    3      1      
iter:   8  14:10:52  -4.48  -3.51  -533.039285    3      1      
iter:   9  14:13:56  -4.87  -3.94  -533.038424    2      1      
iter:  10  14:17:01  -5.06  -3.58  -533.039314    3      1      
iter:  11  14:20:03  -5.11  -3.75  -533.043011    3      1      
iter:  12  14:23:20  -5.33  -3.50  -533.039693    2      1      
iter:  13  14:26:38  -5.69  -4.23  -533.039758    2      1      
iter:  14  14:29:55  -6.13  -4.22  -533.039621    2      1      
iter:  15  14:33:13  -6.05  -4.29  -533.038706    2      1      
iter:  16  14:36:31  -6.50  -4.11  -533.039094    2      1      
iter:  17  14:39:49  -6.60  -4.23  -533.040452    2      1      
iter:  18  14:43:07  -6.48  -3.90  -533.038911    2      1      
iter:  19  14:46:25  -6.89  -4.33  -533.039299    2      1      
iter:  20  14:49:43  -7.02  -4.69  -533.039146    2      1      
iter:  21  14:52:56  -7.31  -4.76  -533.039232    2      1      
iter:  22  14:56:07  -7.28  -4.95  -533.039255    2      1      
iter:  23  14:59:16  -7.15  -4.66  -533.039614    2      1      
iter:  24  15:02:25  -7.42  -4.36  -533.039048    2      1      

Converged after 24 iterations.

Dipole moment: (-54.170337, -38.302898, 0.262128) |e|*Ang

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

Kinetic:       +334.698980
Potential:     -499.476218
External:        +0.000000
XC:            -383.957397
Entropy (-ST):   -1.823378
Local:          +16.607275
--------------------------
Free energy:   -533.950737
Extrapolated:  -533.039048

Fermi level: -5.60257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.61650    0.11884
  0   343     -5.60868    0.11450
  0   344     -5.59066    0.10450
  0   345     -5.58805    0.10306

  1   342     -5.72299    0.34190
  1   343     -5.63157    0.25422
  1   344     -5.61030    0.23080
  1   345     -5.57781    0.19485



Forces in eV/Ang:
  0 O    -0.00002   -0.01829    1.99971
  1 Ru    0.00001   -0.00307   -2.37924
  2 Ru   -0.00001   -0.00887    1.49379
  3 O    -1.15949    0.00119   -0.56725
  4 O     1.15949    0.00120   -0.56723
  5 O    -0.00010   -0.01754   -0.17373
  6 O     0.00001   -0.01574    0.36860
  7 Ru    0.00015    0.00074   -0.12878
  8 Ru    0.00022   -0.02297    0.15696
  9 O    -0.78893    0.00296    0.06660
 10 O     0.78880    0.00296    0.06652
 11 O    -0.00015   -0.01351   -0.09095
 12 O     0.00020   -0.00265    0.04705
 13 Ru    0.00008   -0.15464    0.04753
 14 Ru   -0.00044    0.00264   -0.02737
 15 O    -0.01256    0.00240    0.01194
 16 O     0.01358    0.00220    0.01114
 17 O     0.00168    0.00360    0.08031
 18 O    -0.00337    0.00780   -0.01258
 19 Ru    0.00324   -0.01409    0.11042
 20 Ru   -0.01227   -0.01024   -1.39620
 21 O    -0.18280    0.26364    0.24689
 22 O     0.18350    0.26487    0.24874
 23 O     0.00206   -0.00687   -0.11093
 24 O    -0.00005   -0.00261    1.98006
 25 Ru    0.00010    0.01750   -2.40916
 26 Ru    0.00001    0.00097    1.51902
 27 O    -1.21562   -0.00298   -0.59359
 28 O     1.21559   -0.00300   -0.59361
 29 O    -0.00007    0.00831   -0.25178
 30 O    -0.00001    0.00133    0.36110
 31 Ru    0.00006    0.01525   -0.15867
 32 Ru    0.00018   -0.05333    0.18835
 33 O    -0.84924   -0.00246    0.01584
 34 O     0.84928   -0.00248    0.01592
 35 O    -0.00061   -0.01729   -0.13267
 36 O     0.00016   -0.03428   -0.02860
 37 Ru   -0.00098    0.16292    0.02651
 38 Ru    0.00078   -0.00464   -0.01784
 39 O    -0.00460    0.00641    0.00203
 40 O     0.00561    0.00666    0.00173
 41 O     0.01010    0.00575    0.09058
 42 O    -0.00060   -0.00744   -0.01341
 43 Ru    0.03068    0.04320    0.09047
 44 Ru   -0.05237    0.12937    0.10921
 45 O    -0.20050   -0.28759    0.25070
 46 O     0.19768   -0.29791    0.21360
 47 O    -0.05896    0.00616   -0.12480
 48 O    -0.00004    0.02182    1.99811
 49 Ru    0.00012   -0.01462   -2.39799
 50 Ru   -0.00001    0.00780    1.49477
 51 O    -1.21564    0.00180   -0.59301
 52 O     1.21558    0.00183   -0.59302
 53 O    -0.00008    0.00993   -0.20910
 54 O     0.00002    0.01370    0.36923
 55 Ru    0.00004   -0.01432   -0.17079
 56 Ru    0.00019    0.07061    0.16955
 57 O    -0.86389   -0.00367    0.03930
 58 O     0.86390   -0.00365    0.03939
 59 O    -0.00008    0.02465   -0.11230
 60 O     0.00020    0.04652   -0.05822
 61 Ru   -0.00021   -0.01851    0.01475
 62 Ru   -0.00056   -0.00883   -0.01549
 63 O    -0.01068    0.00170   -0.00361
 64 O     0.01159    0.00153   -0.00345
 65 O     0.00050    0.00603    0.05301
 66 O    -0.00207    0.02329   -0.00823
 67 Ru    0.01671   -0.01583    0.09194
 68 Ru   -0.00479   -0.12663    0.06927
 69 O     0.04086    0.00307   -0.03941
 70 O    -0.04009    0.00629   -0.05299
 71 O    -0.00185   -0.00597   -0.06708
 72 N    -0.19232   -0.08300    2.36345
 73 O    -0.35398    0.86690   -1.64954
 74 N     0.62728   -0.66077   -0.70754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.099731    3.374490   24.816362    ( 0.0000,  0.0000,  0.0000)
  73 O      2.425913    4.250450   24.392129    ( 0.0000,  0.0000,  0.0000)
  74 N      3.598288    2.637209   25.532047    ( 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  15:26:57  -2.13   +inf  -533.318599    3      1      
iter:   2  15:30:01  -2.26  -2.38  -548.177567    3      1      
iter:   3  15:33:06  -2.57  -1.53  -533.110168    4      1      
iter:   4  15:36:07  -3.14  -2.63  -533.040247    3      1      
iter:   5  15:39:23  -3.75  -3.15  -533.035443    3      1      
iter:   6  15:42:41  -3.95  -3.26  -533.036194    3      1      
iter:   7  15:45:59  -4.30  -3.69  -533.034041    2      1      
iter:   8  15:49:17  -4.34  -3.69  -533.033591    2      1      
iter:   9  15:52:34  -4.69  -3.85  -533.035701    2      1      
iter:  10  15:55:53  -4.89  -3.56  -533.032826    3      1      
iter:  11  15:59:11  -5.05  -3.40  -533.032270    3      1      
iter:  12  16:02:28  -5.30  -3.59  -533.032554    3      1      
iter:  13  16:05:46  -5.55  -3.98  -533.033068    2      1      
iter:  14  16:09:00  -5.90  -4.44  -533.032573    2      1      
iter:  15  16:12:11  -6.03  -4.11  -533.033564    2      1      
iter:  16  16:15:22  -6.44  -4.17  -533.033099    2      1      
iter:  17  16:18:33  -6.32  -4.36  -533.033197    2      1      
iter:  18  16:21:45  -6.31  -4.08  -533.033030    2      1      
iter:  19  16:24:52  -6.58  -4.63  -533.033472    2      1      
iter:  20  16:27:57  -6.72  -4.22  -533.032882    2      1      
iter:  21  16:31:01  -7.27  -4.74  -533.033021    2      1      
iter:  22  16:34:06  -6.97  -4.93  -533.032964    2      1      
iter:  23  16:37:12  -6.99  -4.94  -533.032991    2      1      
iter:  24  16:40:16  -7.37  -4.75  -533.032926    2      1      
iter:  25  16:43:21  -7.70  -4.89  -533.033071    2      1      

Converged after 25 iterations.

Dipole moment: (-54.170041, -38.302380, 0.260182) |e|*Ang

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

Kinetic:       +334.660267
Potential:     -499.456568
External:        +0.000000
XC:            -383.935814
Entropy (-ST):   -1.822805
Local:          +16.610448
--------------------------
Free energy:   -533.944473
Extrapolated:  -533.033071

Fermi level: -5.60379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.61766    0.11880
  0   343     -5.60957    0.11432
  0   344     -5.59218    0.10467
  0   345     -5.58964    0.10326

  1   342     -5.72403    0.34176
  1   343     -5.63329    0.25476
  1   344     -5.61148    0.23076
  1   345     -5.57952    0.19538



Forces in eV/Ang:
  0 O    -0.00002   -0.01844    2.00228
  1 Ru    0.00001   -0.00372   -2.37595
  2 Ru   -0.00001   -0.00905    1.49238
  3 O    -1.15882    0.00088   -0.56697
  4 O     1.15882    0.00089   -0.56695
  5 O    -0.00010   -0.01769   -0.17321
  6 O     0.00001   -0.01580    0.36956
  7 Ru    0.00015    0.00027   -0.12750
  8 Ru    0.00022   -0.02305    0.15857
  9 O    -0.78874    0.00279    0.06742
 10 O     0.78861    0.00278    0.06734
 11 O    -0.00014   -0.01352   -0.09054
 12 O     0.00020   -0.00248    0.04762
 13 Ru    0.00007   -0.15476    0.04940
 14 Ru   -0.00044    0.00251   -0.02561
 15 O    -0.01259    0.00227    0.01261
 16 O     0.01361    0.00205    0.01180
 17 O     0.00152    0.00377    0.08232
 18 O    -0.00339    0.00798   -0.01324
 19 Ru    0.00290   -0.01406    0.11782
 20 Ru   -0.01130   -0.01179   -1.39672
 21 O    -0.18303    0.26299    0.24730
 22 O     0.18375    0.26416    0.24921
 23 O     0.00220   -0.00701   -0.11292
 24 O    -0.00005   -0.00202    1.98251
 25 Ru    0.00010    0.01798   -2.40567
 26 Ru    0.00001    0.00162    1.51774
 27 O    -1.21497   -0.00273   -0.59333
 28 O     1.21495   -0.00276   -0.59335
 29 O    -0.00007    0.00884   -0.25134
 30 O    -0.00001    0.00158    0.36174
 31 Ru    0.00006    0.01559   -0.15732
 32 Ru    0.00018   -0.05301    0.18965
 33 O    -0.84908   -0.00231    0.01668
 34 O     0.84911   -0.00233    0.01676
 35 O    -0.00061   -0.01716   -0.13231
 36 O     0.00016   -0.03405   -0.02762
 37 Ru   -0.00095    0.16270    0.02854
 38 Ru    0.00079   -0.00443   -0.01622
 39 O    -0.00464    0.00655    0.00279
 40 O     0.00564    0.00681    0.00249
 41 O     0.00985    0.00535    0.09046
 42 O    -0.00061   -0.00716   -0.01394
 43 Ru    0.03005    0.04270    0.09896
 44 Ru   -0.05141    0.13095    0.10080
 45 O    -0.20092   -0.28619    0.25217
 46 O     0.19841   -0.29626    0.21586
 47 O    -0.05925    0.00730   -0.12557
 48 O    -0.00004    0.02137    2.00051
 49 Ru    0.00012   -0.01447   -2.39524
 50 Ru   -0.00001    0.00731    1.49355
 51 O    -1.21489    0.00190   -0.59264
 52 O     1.21484    0.00192   -0.59265
 53 O    -0.00008    0.00958   -0.20872
 54 O     0.00002    0.01353    0.36977
 55 Ru    0.00004   -0.01420   -0.16954
 56 Ru    0.00019    0.07036    0.17091
 57 O    -0.86372   -0.00363    0.04008
 58 O     0.86373   -0.00361    0.04017
 59 O    -0.00008    0.02456   -0.11195
 60 O     0.00019    0.04614   -0.05750
 61 Ru   -0.00020   -0.01810    0.01671
 62 Ru   -0.00055   -0.00893   -0.01372
 63 O    -0.01071    0.00172   -0.00289
 64 O     0.01162    0.00155   -0.00273
 65 O     0.00049    0.00597    0.05495
 66 O    -0.00206    0.02288   -0.00901
 67 Ru    0.01678   -0.01555    0.10066
 68 Ru   -0.00476   -0.12570    0.06726
 69 O     0.04024    0.00248   -0.03739
 70 O    -0.03938    0.00578   -0.05103
 71 O    -0.00193   -0.00669   -0.06668
 72 N    -0.27666   -0.12854    2.39621
 73 O    -0.36912    0.81911   -1.60448
 74 N     0.65749   -0.68125   -0.80700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.095505    3.357302   24.817588    ( 0.0000,  0.0000,  0.0000)
  73 O      2.404936    4.226662   24.416503    ( 0.0000,  0.0000,  0.0000)
  74 N      3.611615    2.614182   25.513945    ( 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  16:52:10  -2.18   +inf  -533.037692    3      1      
iter:   2  16:55:28  -2.96  -3.15  -533.061778    3      1      
iter:   3  16:58:46  -3.41  -2.74  -533.100594    3      1      
iter:   4  17:02:04  -3.77  -2.69  -533.031174    3      1      
iter:   5  17:05:23  -3.57  -3.23  -533.026935    3      1      
iter:   6  17:08:41  -4.02  -3.23  -533.026660    2      1      
iter:   7  17:11:59  -4.47  -3.80  -533.025777    2      1      
iter:   8  17:15:17  -4.72  -3.58  -533.025953    3      1      
iter:   9  17:18:36  -4.64  -3.78  -533.028077    3      1      
iter:  10  17:21:53  -5.31  -3.71  -533.026114    2      1      
iter:  11  17:25:05  -5.47  -4.20  -533.026976    3      1      
iter:  12  17:28:16  -5.55  -3.90  -533.026686    2      1      
iter:  13  17:31:27  -5.81  -4.09  -533.025811    2      1      
iter:  14  17:34:38  -6.09  -4.22  -533.026267    2      1      
iter:  15  17:37:49  -6.45  -4.44  -533.026463    2      1      
iter:  16  17:41:00  -6.51  -4.29  -533.025686    2      1      
iter:  17  17:44:10  -6.62  -4.15  -533.026548    2      1      
iter:  18  17:47:20  -6.84  -4.23  -533.026357    2      1      
iter:  19  17:50:25  -7.21  -4.51  -533.026088    2      1      
iter:  20  17:53:31  -7.42  -4.74  -533.026329    2      1      

Converged after 20 iterations.

Dipole moment: (-54.173107, -38.300286, 0.256953) |e|*Ang

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

Kinetic:       +335.009748
Potential:     -499.712465
External:        +0.000000
XC:            -384.022588
Entropy (-ST):   -1.822574
Local:          +16.610263
--------------------------
Free energy:   -533.937616
Extrapolated:  -533.026329

Fermi level: -5.60618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.62011    0.11883
  0   343     -5.61186    0.11427
  0   344     -5.59458    0.10467
  0   345     -5.59210    0.10330

  1   342     -5.72627    0.34163
  1   343     -5.63597    0.25508
  1   344     -5.61385    0.23074
  1   345     -5.58205    0.19553



Forces in eV/Ang:
  0 O    -0.00002   -0.01866    2.00320
  1 Ru    0.00000   -0.00432   -2.37377
  2 Ru   -0.00001   -0.00934    1.49181
  3 O    -1.15888    0.00062   -0.56697
  4 O     1.15888    0.00062   -0.56694
  5 O    -0.00010   -0.01789   -0.17332
  6 O     0.00001   -0.01587    0.37041
  7 Ru    0.00015   -0.00017   -0.12638
  8 Ru    0.00021   -0.02322    0.15992
  9 O    -0.78874    0.00268    0.06796
 10 O     0.78861    0.00267    0.06788
 11 O    -0.00015   -0.01355   -0.09048
 12 O     0.00021   -0.00246    0.04737
 13 Ru    0.00006   -0.15498    0.04899
 14 Ru   -0.00042    0.00227   -0.02593
 15 O    -0.01275    0.00210    0.01251
 16 O     0.01376    0.00188    0.01170
 17 O     0.00137    0.00391    0.08137
 18 O    -0.00328    0.00786   -0.01423
 19 Ru    0.00279   -0.01383    0.12332
 20 Ru   -0.01047   -0.01415   -1.39549
 21 O    -0.18375    0.26254    0.25033
 22 O     0.18423    0.26397    0.25276
 23 O     0.00377   -0.00676   -0.11329
 24 O    -0.00005   -0.00150    1.98330
 25 Ru    0.00010    0.01832   -2.40321
 26 Ru    0.00001    0.00222    1.51731
 27 O    -1.21506   -0.00259   -0.59336
 28 O     1.21503   -0.00262   -0.59338
 29 O    -0.00006    0.00927   -0.25138
 30 O    -0.00001    0.00172    0.36244
 31 Ru    0.00006    0.01584   -0.15617
 32 Ru    0.00017   -0.05263    0.19093
 33 O    -0.84909   -0.00225    0.01725
 34 O     0.84913   -0.00226    0.01733
 35 O    -0.00062   -0.01705   -0.13232
 36 O     0.00018   -0.03392   -0.02734
 37 Ru   -0.00091    0.16248    0.02813
 38 Ru    0.00081   -0.00399   -0.01643
 39 O    -0.00478    0.00666    0.00274
 40 O     0.00574    0.00693    0.00244
 41 O     0.00956    0.00528    0.08724
 42 O    -0.00048   -0.00638   -0.01495
 43 Ru    0.02917    0.04172    0.10391
 44 Ru   -0.05017    0.13298    0.09776
 45 O    -0.20249   -0.28486    0.25756
 46 O     0.19970   -0.29462    0.22325
 47 O    -0.05833    0.00774   -0.12408
 48 O    -0.00003    0.02107    2.00127
 49 Ru    0.00012   -0.01421   -2.39350
 50 Ru   -0.00001    0.00698    1.49319
 51 O    -1.21492    0.00203   -0.59260
 52 O     1.21486    0.00205   -0.59262
 53 O    -0.00008    0.00935   -0.20884
 54 O     0.00002    0.01346    0.37033
 55 Ru    0.00004   -0.01400   -0.16852
 56 Ru    0.00018    0.07015    0.17215
 57 O    -0.86374   -0.00357    0.04056
 58 O     0.86375   -0.00356    0.04065
 59 O    -0.00009    0.02449   -0.11195
 60 O     0.00021    0.04600   -0.05756
 61 Ru   -0.00018   -0.01759    0.01653
 62 Ru   -0.00052   -0.00915   -0.01372
 63 O    -0.01093    0.00180   -0.00275
 64 O     0.01180    0.00162   -0.00259
 65 O     0.00050    0.00565    0.05455
 66 O    -0.00200    0.02230   -0.00999
 67 Ru    0.01679   -0.01497    0.10624
 68 Ru   -0.00467   -0.12467    0.06934
 69 O     0.03919    0.00178   -0.03285
 70 O    -0.03846    0.00472   -0.04608
 71 O    -0.00173   -0.00720   -0.06499
 72 N    -0.08774   -0.29809    2.45156
 73 O    -0.48357    1.12823   -1.69666
 74 N     0.68115   -0.71184   -0.66083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.098074    3.338301   24.822018    ( 0.0000,  0.0000,  0.0000)
  73 O      2.385249    4.202447   24.441524    ( 0.0000,  0.0000,  0.0000)
  74 N      3.624698    2.593266   25.503473    ( 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  18:33:04  -2.20   +inf  -533.115873    3      1      
iter:   2  18:36:16  -2.48  -2.52  -539.877913    3      1      
iter:   3  18:39:27  -2.84  -1.70  -533.092248    4      1      
iter:   4  18:42:38  -3.35  -2.68  -533.038001    3      1      
iter:   5  18:45:49  -3.89  -3.06  -533.025386    3      1      
iter:   6  18:49:00  -3.98  -3.30  -533.017504    2      1      
iter:   7  18:52:05  -4.37  -3.49  -533.021554    3      1      
iter:   8  18:55:12  -4.47  -3.46  -533.016916    2      1      
iter:   9  18:58:17  -4.87  -3.92  -533.016046    3      1      
iter:  10  19:01:22  -5.09  -3.65  -533.016306    2      1      
iter:  11  19:04:26  -5.12  -3.73  -533.021167    3      1      
iter:  12  19:07:30  -5.42  -3.45  -533.017113    3      1      
iter:  13  19:10:35  -5.75  -4.05  -533.017372    2      1      
iter:  14  19:13:36  -6.17  -4.03  -533.017128    2      1      
iter:  15  19:16:51  -6.32  -4.24  -533.016983    2      1      
iter:  16  19:20:09  -6.21  -4.23  -533.016186    2      1      
iter:  17  19:23:27  -6.61  -4.13  -533.016980    2      1      
iter:  18  19:26:44  -6.56  -4.36  -533.016449    2      1      
iter:  19  19:30:02  -6.91  -4.54  -533.016616    2      1      
iter:  20  19:33:19  -6.81  -4.39  -533.016452    2      1      
iter:  21  19:36:38  -6.99  -4.58  -533.016751    2      1      
iter:  22  19:39:55  -7.28  -4.72  -533.016489    2      1      
iter:  23  19:43:13  -7.39  -4.68  -533.016644    2      1      
iter:  24  19:46:30  -7.45  -5.05  -533.016712    2      1      

Converged after 24 iterations.

Dipole moment: (-54.169742, -38.302129, 0.257714) |e|*Ang

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

Kinetic:       +335.193177
Potential:     -499.861611
External:        +0.000000
XC:            -384.049336
Entropy (-ST):   -1.822826
Local:          +16.612471
--------------------------
Free energy:   -533.928125
Extrapolated:  -533.016712

Fermi level: -5.60599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.61991    0.11883
  0   343     -5.61188    0.11438
  0   344     -5.59442    0.10469
  0   345     -5.59182    0.10325

  1   342     -5.72625    0.34177
  1   343     -5.63548    0.25475
  1   344     -5.61370    0.23079
  1   345     -5.58173    0.19539



Forces in eV/Ang:
  0 O    -0.00002   -0.01846    2.00147
  1 Ru    0.00001   -0.00331   -2.37644
  2 Ru   -0.00001   -0.00907    1.49229
  3 O    -1.15890    0.00104   -0.56693
  4 O     1.15891    0.00105   -0.56691
  5 O    -0.00009   -0.01774   -0.17348
  6 O     0.00001   -0.01581    0.36968
  7 Ru    0.00014    0.00060   -0.12721
  8 Ru    0.00021   -0.02307    0.15873
  9 O    -0.78873    0.00289    0.06762
 10 O     0.78861    0.00288    0.06753
 11 O    -0.00015   -0.01351   -0.09057
 12 O     0.00021   -0.00228    0.04713
 13 Ru    0.00006   -0.15420    0.04934
 14 Ru   -0.00043    0.00238   -0.02567
 15 O    -0.01273    0.00238    0.01275
 16 O     0.01374    0.00216    0.01194
 17 O     0.00133    0.00397    0.08266
 18 O    -0.00335    0.00820   -0.01401
 19 Ru    0.00251   -0.01262    0.12154
 20 Ru   -0.01023   -0.01399   -1.39567
 21 O    -0.18327    0.26318    0.24745
 22 O     0.18388    0.26441    0.24968
 23 O     0.00291   -0.00704   -0.11638
 24 O    -0.00004   -0.00235    1.98177
 25 Ru    0.00010    0.01757   -2.40619
 26 Ru    0.00001    0.00123    1.51752
 27 O    -1.21504   -0.00291   -0.59330
 28 O     1.21502   -0.00294   -0.59332
 29 O    -0.00006    0.00854   -0.25145
 30 O    -0.00001    0.00147    0.36205
 31 Ru    0.00006    0.01522   -0.15706
 32 Ru    0.00017   -0.05327    0.18991
 33 O    -0.84910   -0.00242    0.01689
 34 O     0.84913   -0.00244    0.01696
 35 O    -0.00062   -0.01726   -0.13233
 36 O     0.00017   -0.03422   -0.02747
 37 Ru   -0.00089    0.16167    0.02858
 38 Ru    0.00081   -0.00466   -0.01665
 39 O    -0.00478    0.00642    0.00302
 40 O     0.00574    0.00668    0.00272
 41 O     0.00936    0.00471    0.08641
 42 O    -0.00053   -0.00772   -0.01463
 43 Ru    0.02942    0.04037    0.10420
 44 Ru   -0.04963    0.13188    0.09395
 45 O    -0.20208   -0.28518    0.25484
 46 O     0.19977   -0.29449    0.22024
 47 O    -0.05839    0.00743   -0.12743
 48 O    -0.00003    0.02171    1.99981
 49 Ru    0.00012   -0.01446   -2.39531
 50 Ru   -0.00001    0.00774    1.49336
 51 O    -1.21503    0.00191   -0.59264
 52 O     1.21497    0.00193   -0.59266
 53 O    -0.00007    0.00990   -0.20890
 54 O     0.00002    0.01365    0.37010
 55 Ru    0.00004   -0.01416   -0.16925
 56 Ru    0.00018    0.07067    0.17121
 57 O    -0.86375   -0.00362    0.04028
 58 O     0.86376   -0.00361    0.04037
 59 O    -0.00009    0.02464   -0.11200
 60 O     0.00020    0.04608   -0.05786
 61 Ru   -0.00015   -0.01748    0.01669
 62 Ru   -0.00053   -0.00857   -0.01387
 63 O    -0.01078    0.00174   -0.00267
 64 O     0.01164    0.00156   -0.00251
 65 O     0.00049    0.00599    0.05474
 66 O    -0.00200    0.02322   -0.00994
 67 Ru    0.01689   -0.01489    0.10244
 68 Ru   -0.00467   -0.12326    0.06863
 69 O     0.03927    0.00148   -0.03492
 70 O    -0.03843    0.00448   -0.04819
 71 O    -0.00186   -0.00652   -0.06722
 72 N    -0.43804   -0.06571    2.22486
 73 O    -0.38105    0.94990   -1.61754
 74 N     0.92254   -0.94299   -0.53456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.099367    3.319324   24.825836    ( 0.0000,  0.0000,  0.0000)
  73 O      2.365424    4.178301   24.466504    ( 0.0000,  0.0000,  0.0000)
  74 N      3.638019    2.571809   25.492069    ( 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  19:54:13  -2.21   +inf  -533.012504    3      1      
iter:   2  19:57:24  -2.91  -3.02  -533.663052    3      1      
iter:   3  20:00:35  -3.35  -2.20  -533.014783    3      1      
iter:   4  20:03:45  -3.75  -3.28  -533.012920    3      1      
iter:   5  20:06:51  -3.73  -3.49  -533.008109    2      1      
iter:   6  20:09:56  -3.97  -3.41  -533.009533    2      1      
iter:   7  20:13:01  -4.55  -3.72  -533.009298    2      1      
iter:   8  20:16:06  -5.00  -3.97  -533.008259    2      1      
iter:   9  20:19:12  -5.04  -3.46  -533.010419    3      1      
iter:  10  20:22:17  -4.97  -3.71  -533.012545    3      1      
iter:  11  20:25:22  -5.30  -3.55  -533.009804    3      1      
iter:  12  20:28:26  -5.86  -4.22  -533.009768    2      1      
iter:  13  20:31:28  -6.21  -4.26  -533.009693    2      1      
iter:  14  20:34:45  -5.91  -4.28  -533.008245    2      1      
iter:  15  20:38:03  -6.32  -3.74  -533.009361    2      1      
iter:  16  20:41:20  -6.59  -4.38  -533.009533    2      1      
iter:  17  20:44:38  -6.60  -4.27  -533.009128    2      1      
iter:  18  20:47:55  -6.89  -4.50  -533.009354    2      1      
iter:  19  20:51:12  -6.97  -4.82  -533.009337    2      1      
iter:  20  20:54:28  -7.42  -4.96  -533.009133    2      1      

Converged after 20 iterations.

Dipole moment: (-54.167632, -38.304929, 0.259457) |e|*Ang

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

Kinetic:       +335.245579
Potential:     -499.909462
External:        +0.000000
XC:            -384.043868
Entropy (-ST):   -1.823282
Local:          +16.610259
--------------------------
Free energy:   -533.920774
Extrapolated:  -533.009133

Fermi level: -5.60506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.61915    0.11892
  0   343     -5.61129    0.11457
  0   344     -5.59325    0.10455
  0   345     -5.59061    0.10309

  1   342     -5.72564    0.34202
  1   343     -5.63404    0.25419
  1   344     -5.61284    0.23086
  1   345     -5.58034    0.19489



Forces in eV/Ang:
  0 O    -0.00002   -0.01859    2.00002
  1 Ru    0.00001   -0.00309   -2.37996
  2 Ru   -0.00001   -0.00922    1.49330
  3 O    -1.15972    0.00115   -0.56712
  4 O     1.15973    0.00116   -0.56709
  5 O    -0.00009   -0.01783   -0.17332
  6 O     0.00001   -0.01583    0.36871
  7 Ru    0.00015    0.00069   -0.12852
  8 Ru    0.00020   -0.02309    0.15709
  9 O    -0.78884    0.00290    0.06702
 10 O     0.78872    0.00289    0.06694
 11 O    -0.00015   -0.01350   -0.09064
 12 O     0.00021   -0.00221    0.04669
 13 Ru    0.00002   -0.15466    0.04769
 14 Ru   -0.00038    0.00241   -0.02750
 15 O    -0.01265    0.00237    0.01218
 16 O     0.01366    0.00214    0.01137
 17 O     0.00128    0.00407    0.08148
 18 O    -0.00332    0.00843   -0.01353
 19 Ru    0.00250   -0.01246    0.11628
 20 Ru   -0.01012   -0.01448   -1.39630
 21 O    -0.18268    0.26325    0.24574
 22 O     0.18319    0.26457    0.24818
 23 O     0.00325   -0.00760   -0.12040
 24 O    -0.00004   -0.00262    1.98040
 25 Ru    0.00009    0.01722   -2.40950
 26 Ru    0.00001    0.00096    1.51853
 27 O    -1.21588   -0.00310   -0.59349
 28 O     1.21586   -0.00313   -0.59351
 29 O    -0.00006    0.00839   -0.25128
 30 O    -0.00001    0.00141    0.36128
 31 Ru    0.00006    0.01508   -0.15831
 32 Ru    0.00016   -0.05329    0.18837
 33 O    -0.84922   -0.00244    0.01633
 34 O     0.84925   -0.00245    0.01641
 35 O    -0.00062   -0.01722   -0.13234
 36 O     0.00017   -0.03430   -0.02781
 37 Ru   -0.00089    0.16206    0.02712
 38 Ru    0.00085   -0.00453   -0.01823
 39 O    -0.00472    0.00646    0.00250
 40 O     0.00566    0.00672    0.00221
 41 O     0.00918    0.00470    0.08406
 42 O    -0.00050   -0.00764   -0.01406
 43 Ru    0.02970    0.04039    0.09979
 44 Ru   -0.04942    0.13258    0.09428
 45 O    -0.20184   -0.28483    0.25310
 46 O     0.19956   -0.29373    0.21954
 47 O    -0.05748    0.00800   -0.13131
 48 O    -0.00003    0.02211    1.99841
 49 Ru    0.00012   -0.01434   -2.39825
 50 Ru   -0.00001    0.00814    1.49437
 51 O    -1.21588    0.00195   -0.59287
 52 O     1.21582    0.00198   -0.59289
 53 O    -0.00007    0.01016   -0.20876
 54 O     0.00002    0.01373    0.36924
 55 Ru    0.00004   -0.01411   -0.17040
 56 Ru    0.00017    0.07072    0.16966
 57 O    -0.86385   -0.00362    0.03980
 58 O     0.86387   -0.00361    0.03989
 59 O    -0.00009    0.02460   -0.11205
 60 O     0.00021    0.04608   -0.05841
 61 Ru   -0.00016   -0.01731    0.01544
 62 Ru   -0.00049   -0.00875   -0.01546
 63 O    -0.01068    0.00172   -0.00316
 64 O     0.01153    0.00154   -0.00299
 65 O     0.00048    0.00572    0.05355
 66 O    -0.00198    0.02292   -0.00960
 67 Ru    0.01719   -0.01520    0.09769
 68 Ru   -0.00470   -0.12310    0.07003
 69 O     0.03960    0.00115   -0.03647
 70 O    -0.03880    0.00389   -0.04933
 71 O    -0.00176   -0.00643   -0.06956
 72 N    -0.64526    0.16525    2.06486
 73 O    -0.26954    0.90504   -1.56179
 74 N     1.04203   -1.03522   -0.37470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.101162    3.300889   24.832049    ( 0.0000,  0.0000,  0.0000)
  73 O      2.348578    4.151931   24.491419    ( 0.0000,  0.0000,  0.0000)
  74 N      3.651585    2.552088   25.485585    ( 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  21:15:43  -2.24   +inf  -533.352357    3      1      
iter:   2  21:18:54  -2.22  -2.34  -551.085466    3      1      
iter:   3  21:22:04  -2.55  -1.50  -533.098459    4      1      
iter:   4  21:25:12  -3.19  -2.58  -533.012690    3      1      
iter:   5  21:28:16  -3.81  -3.09  -533.005191    3      1      
iter:   6  21:31:20  -3.92  -3.21  -533.006932    3      1      
iter:   7  21:34:25  -4.28  -3.44  -533.001803    3      1      
iter:   8  21:37:31  -4.32  -3.54  -533.001299    2      1      
iter:   9  21:40:36  -4.91  -3.81  -533.002918    2      1      
iter:  10  21:43:38  -5.08  -3.70  -533.000941    3      1      
iter:  11  21:46:49  -5.12  -3.38  -533.000498    3      1      
iter:  12  21:50:06  -5.26  -3.60  -533.000767    2      1      
iter:  13  21:53:23  -5.60  -4.08  -533.001009    2      1      
iter:  14  21:56:41  -5.95  -4.35  -533.000822    2      1      
iter:  15  21:59:59  -5.98  -4.31  -533.002030    2      1      
iter:  16  22:03:17  -6.55  -3.97  -533.000727    2      1      
iter:  17  22:06:36  -6.36  -4.24  -533.001317    2      1      
iter:  18  22:09:53  -6.56  -4.15  -533.001270    2      1      
iter:  19  22:13:10  -6.76  -4.42  -533.001246    2      1      
iter:  20  22:16:28  -6.81  -4.52  -533.001058    2      1      
iter:  21  22:19:45  -7.17  -4.91  -533.001250    2      1      
iter:  22  22:23:03  -7.32  -4.59  -533.000860    2      1      
iter:  23  22:26:20  -7.45  -4.56  -533.001097    2      1      

Converged after 23 iterations.

Dipole moment: (-54.166487, -38.305568, 0.257820) |e|*Ang

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

Kinetic:       +335.318205
Potential:     -499.958838
External:        +0.000000
XC:            -384.057759
Entropy (-ST):   -1.822876
Local:          +16.608734
--------------------------
Free energy:   -533.912535
Extrapolated:  -533.001097

Fermi level: -5.60563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.61975    0.11894
  0   343     -5.61170    0.11448
  0   344     -5.59378    0.10453
  0   345     -5.59123    0.10312

  1   342     -5.72584    0.34173
  1   343     -5.63524    0.25487
  1   344     -5.61335    0.23079
  1   345     -5.58115    0.19515



Forces in eV/Ang:
  0 O    -0.00002   -0.01830    2.00295
  1 Ru    0.00001   -0.00367   -2.37397
  2 Ru   -0.00001   -0.00892    1.49315
  3 O    -1.15863    0.00094   -0.56686
  4 O     1.15863    0.00095   -0.56684
  5 O    -0.00009   -0.01768   -0.17281
  6 O     0.00001   -0.01577    0.37025
  7 Ru    0.00014    0.00031   -0.12663
  8 Ru    0.00020   -0.02293    0.15957
  9 O    -0.78885    0.00284    0.06788
 10 O     0.78874    0.00283    0.06780
 11 O    -0.00015   -0.01351   -0.09023
 12 O     0.00021   -0.00205    0.04639
 13 Ru    0.00003   -0.15424    0.04822
 14 Ru   -0.00039    0.00243   -0.02708
 15 O    -0.01285    0.00229    0.01192
 16 O     0.01384    0.00206    0.01111
 17 O     0.00124    0.00408    0.08147
 18 O    -0.00329    0.00867   -0.01412
 19 Ru    0.00230   -0.01231    0.11928
 20 Ru   -0.00987   -0.01464   -1.39706
 21 O    -0.18302    0.26286    0.24667
 22 O     0.18351    0.26420    0.24919
 23 O     0.00347   -0.00740   -0.12079
 24 O    -0.00004   -0.00206    1.98306
 25 Ru    0.00009    0.01812   -2.40390
 26 Ru    0.00001    0.00158    1.51854
 27 O    -1.21476   -0.00275   -0.59321
 28 O     1.21474   -0.00278   -0.59322
 29 O    -0.00006    0.00874   -0.25070
 30 O    -0.00001    0.00153    0.36237
 31 Ru    0.00006    0.01562   -0.15649
 32 Ru    0.00016   -0.05304    0.19046
 33 O    -0.84925   -0.00233    0.01716
 34 O     0.84928   -0.00234    0.01723
 35 O    -0.00062   -0.01720   -0.13202
 36 O     0.00019   -0.03419   -0.02765
 37 Ru   -0.00083    0.16150    0.02766
 38 Ru    0.00083   -0.00449   -0.01797
 39 O    -0.00493    0.00659    0.00230
 40 O     0.00584    0.00685    0.00201
 41 O     0.00888    0.00451    0.08267
 42 O    -0.00054   -0.00759   -0.01468
 43 Ru    0.02946    0.03978    0.10431
 44 Ru   -0.04808    0.13246    0.08807
 45 O    -0.20251   -0.28383    0.25504
 46 O     0.20042   -0.29242    0.22229
 47 O    -0.05658    0.00830   -0.13006
 48 O    -0.00003    0.02128    2.00118
 49 Ru    0.00011   -0.01465   -2.39347
 50 Ru   -0.00001    0.00723    1.49433
 51 O    -1.21470    0.00185   -0.59255
 52 O     1.21465    0.00188   -0.59256
 53 O    -0.00007    0.00965   -0.20820
 54 O     0.00002    0.01355    0.37050
 55 Ru    0.00004   -0.01428   -0.16872
 56 Ru    0.00017    0.07032    0.17193
 57 O    -0.86389   -0.00366    0.04055
 58 O     0.86391   -0.00364    0.04063
 59 O    -0.00010    0.02459   -0.11171
 60 O     0.00022    0.04583   -0.05845
 61 Ru   -0.00012   -0.01718    0.01569
 62 Ru   -0.00050   -0.00882   -0.01509
 63 O    -0.01093    0.00169   -0.00332
 64 O     0.01175    0.00152   -0.00315
 65 O     0.00049    0.00572    0.05365
 66 O    -0.00196    0.02267   -0.01024
 67 Ru    0.01693   -0.01489    0.10118
 68 Ru   -0.00456   -0.12237    0.06819
 69 O     0.03900    0.00064   -0.03424
 70 O    -0.03810    0.00333   -0.04692
 71 O    -0.00179   -0.00686   -0.06841
 72 N    -0.78701    0.20356    2.03043
 73 O    -0.31602    0.88524   -1.54410
 74 N     1.14753   -1.11758   -0.45687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.102576    3.282431   24.837647    ( 0.0000,  0.0000,  0.0000)
  73 O      2.331225    4.125921   24.516367    ( 0.0000,  0.0000,  0.0000)
  74 N      3.665083    2.532173   25.478242    ( 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  22:49:40  -2.23   +inf  -533.014014    3      1      
iter:   2  22:52:45  -2.95  -2.88  -533.244418    4      1      
iter:   3  22:56:04  -3.32  -2.42  -533.097760    3      1      
iter:   4  22:59:22  -3.71  -2.52  -533.000397    3      1      
iter:   5  23:02:40  -3.63  -3.45  -532.993991    3      1      
iter:   6  23:05:58  -3.99  -3.56  -532.993193    3      1      
iter:   7  23:09:16  -4.47  -3.49  -532.994462    2      1      
iter:   8  23:12:34  -4.91  -4.07  -532.993375    2      1      
iter:   9  23:15:52  -4.97  -3.54  -532.994381    3      1      
iter:  10  23:19:10  -5.01  -3.65  -532.994537    2      1      
iter:  11  23:22:28  -5.53  -4.16  -532.994295    2      1      
iter:  12  23:25:46  -5.74  -4.25  -532.993397    2      1      
iter:  13  23:29:04  -5.94  -3.95  -532.994906    2      1      
iter:  14  23:32:21  -6.11  -4.01  -532.993939    2      1      
iter:  15  23:35:32  -6.38  -4.22  -532.994398    2      1      
iter:  16  23:38:43  -6.45  -4.22  -532.993994    2      1      
iter:  17  23:41:53  -6.60  -4.64  -532.994271    2      1      
iter:  18  23:44:58  -6.72  -4.42  -532.993738    2      1      
iter:  19  23:48:03  -7.19  -4.39  -532.994091    2      1      
iter:  20  23:51:07  -7.36  -4.80  -532.993980    2      1      
iter:  21  23:54:10  -7.28  -4.81  -532.994143    2      1      
iter:  22  23:57:14  -7.33  -4.55  -532.993866    2      1      
iter:  23  00:00:17  -7.33  -4.65  -532.994059    2      1      
iter:  24  00:03:21  -7.55  -4.98  -532.993923    2      1      

Converged after 24 iterations.

Dipole moment: (-54.165246, -38.306591, 0.257736) |e|*Ang

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

Kinetic:       +335.337156
Potential:     -499.982671
External:        +0.000000
XC:            -384.044975
Entropy (-ST):   -1.823070
Local:          +16.608102
--------------------------
Free energy:   -533.905458
Extrapolated:  -532.993923

Fermi level: -5.60627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.62038    0.11894
  0   343     -5.61245    0.11454
  0   344     -5.59451    0.10459
  0   345     -5.59190    0.10314

  1   342     -5.72673    0.34193
  1   343     -5.63551    0.25448
  1   344     -5.61404    0.23085
  1   345     -5.58171    0.19507



Forces in eV/Ang:
  0 O    -0.00002   -0.01848    2.00124
  1 Ru    0.00001   -0.00333   -2.37782
  2 Ru   -0.00001   -0.00911    1.49291
  3 O    -1.15927    0.00105   -0.56708
  4 O     1.15928    0.00106   -0.56705
  5 O    -0.00009   -0.01779   -0.17331
  6 O     0.00001   -0.01580    0.36913
  7 Ru    0.00013    0.00056   -0.12793
  8 Ru    0.00019   -0.02303    0.15791
  9 O    -0.78878    0.00288    0.06703
 10 O     0.78868    0.00287    0.06695
 11 O    -0.00016   -0.01350   -0.09068
 12 O     0.00021   -0.00199    0.04630
 13 Ru    0.00003   -0.15435    0.04840
 14 Ru   -0.00038    0.00235   -0.02696
 15 O    -0.01278    0.00234    0.01213
 16 O     0.01376    0.00211    0.01132
 17 O     0.00119    0.00409    0.08269
 18 O    -0.00329    0.00879   -0.01385
 19 Ru    0.00213   -0.01164    0.11971
 20 Ru   -0.00965   -0.01499   -1.39579
 21 O    -0.18273    0.26304    0.24538
 22 O     0.18325    0.26436    0.24795
 23 O     0.00357   -0.00767   -0.12370
 24 O    -0.00004   -0.00237    1.98158
 25 Ru    0.00009    0.01759   -2.40751
 26 Ru    0.00001    0.00122    1.51817
 27 O    -1.21541   -0.00292   -0.59343
 28 O     1.21539   -0.00295   -0.59344
 29 O    -0.00006    0.00854   -0.25116
 30 O    -0.00001    0.00147    0.36155
 31 Ru    0.00006    0.01525   -0.15778
 32 Ru    0.00016   -0.05321    0.18899
 33 O    -0.84919   -0.00240    0.01634
 34 O     0.84922   -0.00241    0.01642
 35 O    -0.00062   -0.01722   -0.13244
 36 O     0.00019   -0.03425   -0.02764
 37 Ru   -0.00080    0.16144    0.02791
 38 Ru    0.00083   -0.00455   -0.01794
 39 O    -0.00487    0.00651    0.00256
 40 O     0.00576    0.00677    0.00227
 41 O     0.00863    0.00440    0.08204
 42 O    -0.00058   -0.00788   -0.01431
 43 Ru    0.02940    0.03866    0.10566
 44 Ru   -0.04711    0.13214    0.08563
 45 O    -0.20244   -0.28373    0.25368
 46 O     0.20055   -0.29199    0.22191
 47 O    -0.05554    0.00833   -0.13204
 48 O    -0.00003    0.02175    1.99961
 49 Ru    0.00011   -0.01446   -2.39661
 50 Ru   -0.00001    0.00778    1.49400
 51 O    -1.21538    0.00190   -0.59278
 52 O     1.21532    0.00193   -0.59279
 53 O    -0.00007    0.00995   -0.20869
 54 O     0.00002    0.01364    0.36959
 55 Ru    0.00004   -0.01416   -0.16992
 56 Ru    0.00016    0.07059    0.17038
 57 O    -0.86383   -0.00363    0.03977
 58 O     0.86384   -0.00362    0.03985
 59 O    -0.00010    0.02460   -0.11216
 60 O     0.00022    0.04581   -0.05863
 61 Ru   -0.00010   -0.01692    0.01608
 62 Ru   -0.00049   -0.00869   -0.01499
 63 O    -0.01078    0.00170   -0.00314
 64 O     0.01158    0.00153   -0.00298
 65 O     0.00048    0.00564    0.05428
 66 O    -0.00195    0.02283   -0.01010
 67 Ru    0.01682   -0.01453    0.10019
 68 Ru   -0.00447   -0.12132    0.06866
 69 O     0.03910    0.00042   -0.03507
 70 O    -0.03811    0.00309   -0.04759
 71 O    -0.00182   -0.00669   -0.06990
 72 N    -0.87066    0.19573    1.97467
 73 O    -0.24633    0.85172   -1.50939
 74 N     1.24267   -1.06727   -0.36929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.104441    3.263282   24.845600    ( 0.0000,  0.0000,  0.0000)
  73 O      2.316841    4.097612   24.540691    ( 0.0000,  0.0000,  0.0000)
  74 N      3.679093    2.514843   25.474974    ( 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  00:18:00  -2.23   +inf  -533.124473    3      1      
iter:   2  00:21:18  -2.56  -2.55  -539.591987    3      1      
iter:   3  00:24:35  -2.91  -1.68  -533.037118    4      1      
iter:   4  00:27:53  -3.50  -2.72  -532.993078    3      1      
iter:   5  00:31:11  -3.90  -3.34  -532.987199    3      1      
iter:   6  00:34:29  -3.99  -3.40  -532.990023    2      1      
iter:   7  00:37:48  -4.13  -3.43  -532.985776    3      1      
iter:   8  00:41:05  -4.58  -3.72  -532.985537    2      1      
iter:   9  00:44:23  -5.07  -3.94  -532.986865    3      1      
iter:  10  00:47:40  -5.20  -3.69  -532.985392    2      1      
iter:  11  00:50:58  -5.16  -3.72  -532.983854    3      1      
iter:  12  00:54:11  -5.23  -3.50  -532.985463    2      1      
iter:  13  00:57:22  -5.77  -4.21  -532.985375    2      1      
iter:  14  01:00:32  -6.21  -4.35  -532.985045    2      1      
iter:  15  01:03:44  -6.13  -4.30  -532.985749    3      1      
iter:  16  01:06:55  -6.56  -4.09  -532.985530    2      1      
iter:  17  01:10:02  -6.51  -4.30  -532.984928    2      1      
iter:  18  01:13:06  -6.75  -4.38  -532.985315    2      1      
iter:  19  01:16:11  -6.94  -4.57  -532.985436    2      1      
iter:  20  01:19:15  -6.97  -4.43  -532.985094    2      1      
iter:  21  01:22:18  -7.37  -4.76  -532.985248    2      1      
iter:  22  01:25:22  -7.16  -4.88  -532.985268    2      1      
iter:  23  01:28:25  -7.20  -4.79  -532.985034    2      1      
iter:  24  01:31:28  -7.42  -4.57  -532.985200    2      1      

Converged after 24 iterations.

Dipole moment: (-54.164382, -38.307262, 0.256536) |e|*Ang

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

Kinetic:       +335.535003
Potential:     -500.128814
External:        +0.000000
XC:            -384.088046
Entropy (-ST):   -1.822926
Local:          +16.608120
--------------------------
Free energy:   -533.896663
Extrapolated:  -532.985200

Fermi level: -5.60744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.62153    0.11893
  0   343     -5.61355    0.11451
  0   344     -5.59583    0.10467
  0   345     -5.59320    0.10322

  1   342     -5.72793    0.34196
  1   343     -5.63676    0.25458
  1   344     -5.61520    0.23084
  1   345     -5.58301    0.19522



Forces in eV/Ang:
  0 O    -0.00002   -0.01869    2.00090
  1 Ru    0.00001   -0.00322   -2.37833
  2 Ru   -0.00001   -0.00934    1.49179
  3 O    -1.15914    0.00111   -0.56745
  4 O     1.15915    0.00112   -0.56743
  5 O    -0.00009   -0.01797   -0.17333
  6 O     0.00001   -0.01585    0.36879
  7 Ru    0.00013    0.00060   -0.12829
  8 Ru    0.00019   -0.02314    0.15764
  9 O    -0.78869    0.00289    0.06704
 10 O     0.78858    0.00288    0.06696
 11 O    -0.00016   -0.01351   -0.09064
 12 O     0.00021   -0.00193    0.04641
 13 Ru    0.00002   -0.15447    0.04911
 14 Ru   -0.00034    0.00221   -0.02631
 15 O    -0.01271    0.00233    0.01265
 16 O     0.01368    0.00209    0.01184
 17 O     0.00114    0.00403    0.08307
 18 O    -0.00323    0.00880   -0.01409
 19 Ru    0.00199   -0.01135    0.12521
 20 Ru   -0.00947   -0.01493   -1.39299
 21 O    -0.18278    0.26282    0.24712
 22 O     0.18325    0.26417    0.24978
 23 O     0.00362   -0.00751   -0.12331
 24 O    -0.00004   -0.00247    1.98132
 25 Ru    0.00008    0.01728   -2.40773
 26 Ru    0.00001    0.00111    1.51699
 27 O    -1.21531   -0.00310   -0.59383
 28 O     1.21529   -0.00313   -0.59385
 29 O    -0.00005    0.00844   -0.25111
 30 O    -0.00001    0.00144    0.36141
 31 Ru    0.00006    0.01505   -0.15805
 32 Ru    0.00015   -0.05324    0.18876
 33 O    -0.84911   -0.00245    0.01642
 34 O     0.84914   -0.00246    0.01650
 35 O    -0.00062   -0.01721   -0.13237
 36 O     0.00019   -0.03424   -0.02731
 37 Ru   -0.00078    0.16134    0.02863
 38 Ru    0.00085   -0.00447   -0.01730
 39 O    -0.00477    0.00650    0.00310
 40 O     0.00565    0.00676    0.00279
 41 O     0.00828    0.00433    0.08111
 42 O    -0.00056   -0.00780   -0.01443
 43 Ru    0.02915    0.03814    0.11283
 44 Ru   -0.04575    0.13181    0.08526
 45 O    -0.20299   -0.28301    0.25670
 46 O     0.20123   -0.29089    0.22560
 47 O    -0.05450    0.00852   -0.12971
 48 O    -0.00003    0.02206    1.99928
 49 Ru    0.00011   -0.01424   -2.39671
 50 Ru   -0.00001    0.00812    1.49286
 51 O    -1.21530    0.00201   -0.59320
 52 O     1.21524    0.00204   -0.59321
 53 O    -0.00007    0.01021   -0.20870
 54 O     0.00002    0.01371    0.36932
 55 Ru    0.00004   -0.01400   -0.17012
 56 Ru    0.00016    0.07074    0.17014
 57 O    -0.86374   -0.00359    0.03990
 58 O     0.86376   -0.00358    0.03998
 59 O    -0.00011    0.02460   -0.11212
 60 O     0.00022    0.04573   -0.05848
 61 Ru   -0.00009   -0.01663    0.01689
 62 Ru   -0.00046   -0.00865   -0.01425
 63 O    -0.01067    0.00173   -0.00261
 64 O     0.01146    0.00156   -0.00245
 65 O     0.00045    0.00563    0.05481
 66 O    -0.00188    0.02277   -0.01038
 67 Ru    0.01654   -0.01442    0.10639
 68 Ru   -0.00437   -0.12074    0.07092
 69 O     0.03869   -0.00005   -0.03210
 70 O    -0.03771    0.00248   -0.04432
 71 O    -0.00178   -0.00707   -0.06803
 72 N    -0.99471    0.28542    1.91552
 73 O    -0.31342    0.90655   -1.52644
 74 N     1.36426   -1.17123   -0.33831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.105887    3.244167   24.852894    ( 0.0000,  0.0000,  0.0000)
  73 O      2.301599    4.069916   24.565199    ( 0.0000,  0.0000,  0.0000)
  74 N      3.693520    2.497182   25.471663    ( 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  01:46:09  -2.22   +inf  -532.998161    3      1      
iter:   2  01:49:26  -2.99  -3.03  -533.501958    2      1      
iter:   3  01:52:43  -3.40  -2.19  -532.985848    3      1      
iter:   4  01:56:00  -3.52  -3.36  -532.984320    3      1      
iter:   5  01:59:17  -3.59  -3.10  -532.978516    3      1      
iter:   6  02:02:34  -4.42  -3.45  -532.977014    3      1      
iter:   7  02:05:52  -4.83  -3.84  -532.977204    2      1      
iter:   8  02:09:09  -4.83  -4.05  -532.976606    2      1      
iter:   9  02:12:26  -4.83  -3.23  -532.980396    2      1      
iter:  10  02:15:43  -5.11  -3.53  -532.977279    3      1      
iter:  11  02:19:01  -5.64  -4.13  -532.977245    2      1      
iter:  12  02:22:13  -5.89  -4.26  -532.976968    2      1      
iter:  13  02:25:23  -5.95  -4.19  -532.976980    2      1      
iter:  14  02:28:35  -6.00  -4.46  -532.976628    2      1      
iter:  15  02:31:45  -6.32  -4.18  -532.979621    2      1      
iter:  16  02:34:55  -6.22  -3.65  -532.976921    2      1      
iter:  17  02:38:01  -6.62  -4.56  -532.976984    2      1      
iter:  18  02:41:06  -6.90  -4.55  -532.977059    2      1      
iter:  19  02:44:11  -7.11  -4.86  -532.977049    2      1      
iter:  20  02:47:15  -7.47  -4.92  -532.977026    2      1      

Converged after 20 iterations.

Dipole moment: (-54.163784, -38.308565, 0.255360) |e|*Ang

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

Kinetic:       +335.538508
Potential:     -500.137874
External:        +0.000000
XC:            -384.075731
Entropy (-ST):   -1.822930
Local:          +16.609536
--------------------------
Free energy:   -533.888491
Extrapolated:  -532.977026

Fermi level: -5.60824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.62235    0.11894
  0   343     -5.61440    0.11453
  0   344     -5.59664    0.10467
  0   345     -5.59400    0.10321

  1   342     -5.72873    0.34195
  1   343     -5.63758    0.25459
  1   344     -5.61603    0.23087
  1   345     -5.58384    0.19524



Forces in eV/Ang:
  0 O    -0.00001   -0.01877    2.00172
  1 Ru    0.00001   -0.00323   -2.37790
  2 Ru   -0.00001   -0.00943    1.49245
  3 O    -1.15913    0.00112   -0.56725
  4 O     1.15914    0.00113   -0.56723
  5 O    -0.00008   -0.01804   -0.17363
  6 O     0.00001   -0.01589    0.36890
  7 Ru    0.00013    0.00063   -0.12807
  8 Ru    0.00018   -0.02314    0.15780
  9 O    -0.78872    0.00290    0.06676
 10 O     0.78862    0.00290    0.06669
 11 O    -0.00017   -0.01351   -0.09094
 12 O     0.00021   -0.00189    0.04608
 13 Ru   -0.00001   -0.15419    0.04867
 14 Ru   -0.00029    0.00222   -0.02665
 15 O    -0.01281    0.00237    0.01220
 16 O     0.01378    0.00213    0.01138
 17 O     0.00107    0.00404    0.08343
 18 O    -0.00313    0.00905   -0.01440
 19 Ru    0.00193   -0.01057    0.12350
 20 Ru   -0.00918   -0.01495   -1.39683
 21 O    -0.18289    0.26280    0.24540
 22 O     0.18321    0.26424    0.24826
 23 O     0.00381   -0.00825   -0.12835
 24 O    -0.00004   -0.00246    1.98208
 25 Ru    0.00008    0.01720   -2.40723
 26 Ru    0.00001    0.00111    1.51758
 27 O    -1.21532   -0.00316   -0.59365
 28 O     1.21530   -0.00319   -0.59367
 29 O    -0.00005    0.00849   -0.25140
 30 O    -0.00001    0.00147    0.36155
 31 Ru    0.00007    0.01499   -0.15783
 32 Ru    0.00014   -0.05328    0.18887
 33 O    -0.84915   -0.00249    0.01614
 34 O     0.84918   -0.00249    0.01622
 35 O    -0.00061   -0.01727   -0.13266
 36 O     0.00019   -0.03429   -0.02741
 37 Ru   -0.00077    0.16100    0.02834
 38 Ru    0.00088   -0.00459   -0.01776
 39 O    -0.00490    0.00646    0.00274
 40 O     0.00576    0.00672    0.00243
 41 O     0.00803    0.00425    0.08000
 42 O    -0.00052   -0.00806   -0.01470
 43 Ru    0.02901    0.03730    0.11184
 44 Ru   -0.04506    0.13147    0.08263
 45 O    -0.20320   -0.28270    0.25437
 46 O     0.20139   -0.29003    0.22442
 47 O    -0.05251    0.00912   -0.13244
 48 O    -0.00003    0.02215    2.00005
 49 Ru    0.00011   -0.01415   -2.39622
 50 Ru   -0.00001    0.00821    1.49351
 51 O    -1.21532    0.00204   -0.59296
 52 O     1.21526    0.00207   -0.59298
 53 O    -0.00006    0.01026   -0.20905
 54 O     0.00002    0.01372    0.36940
 55 Ru    0.00004   -0.01397   -0.16994
 56 Ru    0.00015    0.07079    0.17027
 57 O    -0.86379   -0.00358    0.03959
 58 O     0.86381   -0.00356    0.03967
 59 O    -0.00011    0.02465   -0.11245
 60 O     0.00023    0.04574   -0.05876
 61 Ru   -0.00010   -0.01651    0.01652
 62 Ru   -0.00042   -0.00856   -0.01466
 63 O    -0.01076    0.00172   -0.00301
 64 O     0.01154    0.00156   -0.00286
 65 O     0.00044    0.00557    0.05466
 66 O    -0.00182    0.02277   -0.01086
 67 Ru    0.01664   -0.01443    0.10476
 68 Ru   -0.00433   -0.12009    0.06857
 69 O     0.03840   -0.00025   -0.03336
 70 O    -0.03753    0.00194   -0.04482
 71 O    -0.00155   -0.00702   -0.07019
 72 N    -0.96189    0.37473    1.96292
 73 O    -0.26313    0.90122   -1.54958
 74 N     1.44524   -1.15544   -0.36452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.207446    1.570512   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ru     3.207446    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   2 Ru    -0.000000    1.570512   11.282978    ( 0.0000,  0.0000,  0.0000)
   3 O      1.282978    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   4 O      5.131914    0.000000   11.282978    ( 0.0000,  0.0000,  0.0000)
   5 O      3.207446    1.570512   12.565957    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.570512   13.207446    ( 0.0000,  0.0000,  0.0000)
   7 Ru     0.000000    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
   8 Ru     3.207446    1.570512   14.490424    ( 0.0000,  0.0000,  0.0000)
   9 O      4.490424    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  10 O      1.924468    0.000000   14.490424    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.570512   15.773403    ( 0.0000,  0.0000,  0.0000)
  12 O      3.207464    1.567643   16.461828    ( 0.0000,  0.0000,  0.0000)
  13 Ru     3.207451    0.013920   17.716312    ( 0.0000,  0.0000,  0.0000)
  14 Ru     0.000052    1.571158   17.769855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239926    0.001464   17.745455    ( 0.0000,  0.0000,  0.0000)
  16 O      5.175052    0.001497   17.745848    ( 0.0000,  0.0000,  0.0000)
  17 O      3.207234    1.569333   19.003609    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000524    1.566972   19.727453    ( 0.0000,  0.0000,  0.0000)
  19 Ru     0.000395   -0.005915   21.058643    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.208285    1.571508   20.943977    ( 0.0000,  0.0000,  0.0000)
  21 O      4.429756   -0.024671   20.994618    ( 0.0000,  0.0000,  0.0000)
  22 O      1.986014   -0.024685   20.994823    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000491    1.576233   22.165189    ( 0.0000,  0.0000,  0.0000)
  24 O      3.207446    4.711535   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ru     3.207446    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  26 Ru    -0.000000    4.711535   11.282978    ( 0.0000,  0.0000,  0.0000)
  27 O      1.282978    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  28 O      5.131914    3.141023   11.282978    ( 0.0000,  0.0000,  0.0000)
  29 O      3.207446    4.711535   12.565957    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.711535   13.207446    ( 0.0000,  0.0000,  0.0000)
  31 Ru    -0.000000    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  32 Ru     3.207446    4.711535   14.490424    ( 0.0000,  0.0000,  0.0000)
  33 O      4.490424    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  34 O      1.924468    3.141023   14.490424    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.711535   15.773403    ( 0.0000,  0.0000,  0.0000)
  36 O      3.207478    4.697527   16.457011    ( 0.0000,  0.0000,  0.0000)
  37 Ru     3.207467    3.122721   17.716363    ( 0.0000,  0.0000,  0.0000)
  38 Ru     0.000103    4.711143   17.765635    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240306    3.139003   17.750735    ( 0.0000,  0.0000,  0.0000)
  40 O      5.174691    3.139009   17.751036    ( 0.0000,  0.0000,  0.0000)
  41 O      3.207525    4.710249   18.922083    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000869    4.716507   19.727466    ( 0.0000,  0.0000,  0.0000)
  43 Ru     0.000501    3.152496   21.061428    ( 0.0000,  0.0000,  0.0000)
  44 Ru     3.207834    4.713173   20.802363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.434248    3.166848   20.992824    ( 0.0000,  0.0000,  0.0000)
  46 O      1.981820    3.166493   20.993260    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000782    4.715844   22.185412    ( 0.0000,  0.0000,  0.0000)
  48 O      3.207446    7.852558   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ru     3.207446    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  50 Ru    -0.000000    7.852558   11.282978    ( 0.0000,  0.0000,  0.0000)
  51 O      1.282978    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  52 O      5.131914    6.282046   11.282978    ( 0.0000,  0.0000,  0.0000)
  53 O      3.207446    7.852558   12.565957    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.852558   13.207446    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  56 Ru     3.207446    7.852558   14.490424    ( 0.0000,  0.0000,  0.0000)
  57 O      4.490424    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  58 O      1.924468    6.282046   14.490424    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.852558   15.773403    ( 0.0000,  0.0000,  0.0000)
  60 O      3.207488    7.865287   16.458534    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.207500    6.280815   17.685810    ( 0.0000,  0.0000,  0.0000)
  62 Ru     0.000069    7.851339   17.766062    ( 0.0000,  0.0000,  0.0000)
  63 O      1.241194    6.280645   17.740314    ( 0.0000,  0.0000,  0.0000)
  64 O      5.173842    6.280645   17.740503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.207521    7.852005   18.926878    ( 0.0000,  0.0000,  0.0000)
  66 O      0.000500    7.849816   19.725099    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000440    6.276205   21.071219    ( 0.0000,  0.0000,  0.0000)
  68 Ru     3.207845    7.847509   20.808585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.423832    6.279145   20.991740    ( 0.0000,  0.0000,  0.0000)
  70 O      1.991787    6.279202   20.991910    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000150    7.844253   22.166597    ( 0.0000,  0.0000,  0.0000)
  72 N      3.109414    3.226127   24.863134    ( 0.0000,  0.0000,  0.0000)
  73 O      2.290430    4.039347   24.588453    ( 0.0000,  0.0000,  0.0000)
  74 N      3.708473    2.482670   25.473579    ( 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  03:20:05  -2.21   +inf  -533.027128    3      1      
iter:   2  03:23:24  -2.82  -2.76  -535.122485    3      1      
iter:   3  03:26:43  -3.19  -1.90  -532.994815    3      1      
iter:   4  03:30:01  -3.65  -2.93  -532.977315    3      1      
iter:   5  03:33:16  -3.60  -3.18  -532.965821    3      1      
iter:   6  03:36:27  -3.90  -3.23  -532.966022    3      1      
iter:   7  03:39:38  -4.36  -3.88  -532.965173    3      1      
iter:   8  03:42:50  -4.81  -3.70  -532.966540    3      1      
iter:   9  03:46:00  -5.00  -3.84  -532.964411    3      1      
iter:  10  03:49:08  -4.96  -3.49  -532.966857    3      1      
iter:  11  03:52:13  -5.23  -3.75  -532.965141    2      1      
iter:  12  03:55:18  -5.48  -4.14  -532.966279    3      1      
iter:  13  03:58:23  -5.83  -3.91  -532.964345    2      1      
iter:  14  04:01:28  -5.93  -3.83  -532.965468    2      1      
iter:  15  04:04:32  -6.17  -4.29  -532.965207    2      1      
iter:  16  04:07:36  -6.44  -4.46  -532.965578    2      1      
iter:  17  04:10:41  -6.65  -4.32  -532.965220    2      1      
iter:  18  04:13:45  -6.73  -4.43  -532.965541    2      1      
iter:  19  04:16:49  -6.94  -4.45  -532.964930    2      1      
