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

User:   hao@node059.cluster
Date:   Thu May 27 02:18:10 2021
Arch:   x86_64
Pid:    5236
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Ru-setup:
  name: Ruthenium
  id: 76477906e28f51dc1b29884d53556fe9
  Z: 44
  valence: 16
  core: 28
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz
  cutoffs: 1.23(comp), 2.16(filt), 1.30(core), lmax=2
  valence states:
                energy  radius
    4s(2.00)   -76.255   1.281
    5s(1.00)    -4.126   1.281
    4p(6.00)   -46.371   1.286
    5p(0.00)    -0.913   1.286
    4d(7.00)    -5.146   1.254
    *d          22.066   1.254

  Using partial waves for Ru as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -3061146.792337

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*52*184 grid
  Fine grid: 72*104*368 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*104*368 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 89.65 MiB
  Calculator: 841.17 MiB
    Density: 19.23 MiB
      Arrays: 4.17 MiB
      Localized functions: 13.49 MiB
      Mixer: 1.57 MiB
    Hamiltonian: 3.62 MiB
      Arrays: 2.73 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.89 MiB
    Wavefunctions: 818.31 MiB
      Arrays psit_nG: 655.13 MiB
      Eigensolver: 159.14 MiB
      Projections: 2.18 MiB
      Projectors: 1.87 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 O                
            O     N               
                                  
          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      3.338422    3.369960   24.039423    ( 0.0000,  0.0000,  0.0000)
  73 O      2.769563    4.139060   24.959867    ( 0.0000,  0.0000,  0.0000)
  74 N      3.230501    3.354648   25.877712    ( 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  +0.79   +inf  -643.519434    3      1      
iter:   2  02:27:00  -0.09  -1.01  -615.597339    37     1      
iter:   3  02:30:53  +0.14  -1.05  -1026.141668    36     1      
iter:   4  02:34:43  -0.38  -0.88  -602.459293    3      1      
iter:   5  02:38:33  -0.08  -1.11  -600.661755    38     1      
iter:   6  02:42:26  -0.53  -1.15  -531.133821    4      1      
iter:   7  02:45:57  -1.19  -1.46  -528.664843    3      1      
iter:   8  02:49:21  -1.61  -1.50  -529.010681    4      1      
iter:   9  02:52:47  -1.88  -1.50  -530.345856    3      1      
iter:  10  02:56:11  -1.95  -1.50  -529.361962    4      1      
iter:  11  02:59:35  -1.76  -1.53  -530.861397    37     1      
iter:  12  03:02:58  -1.70  -1.60  -528.507900    3      1      
iter:  13  03:06:22  -1.77  -1.75  -533.986912    4      1      
iter:  14  03:09:46  -2.21  -1.63  -528.910713    3      1      
iter:  15  03:13:09  -2.12  -1.86  -527.367225    4      1      
iter:  16  03:16:33  -2.43  -2.16  -527.390509    3      1      
iter:  17  03:19:58  -2.93  -2.31  -527.317052    3      1      
iter:  18  03:23:22  -3.25  -2.38  -527.569507    3      1      
iter:  19  03:26:47  -3.14  -2.26  -527.441956    3      1      
iter:  20  03:30:12  -3.21  -2.31  -527.342437    3      1      
iter:  21  03:33:37  -3.23  -2.45  -527.284092    3      1      
iter:  22  03:37:02  -3.48  -2.66  -527.270271    2      1      
iter:  23  03:40:26  -3.65  -2.80  -527.281857    3      1      
iter:  24  03:43:48  -3.64  -2.75  -527.288771    3      1      
iter:  25  03:47:12  -4.42  -2.99  -527.274290    2      1      
iter:  26  03:50:35  -4.44  -3.12  -527.270524    2      1      
iter:  27  03:53:59  -4.53  -3.20  -527.273803    3      1      
iter:  28  03:57:21  -4.63  -3.28  -527.275731    3      1      
iter:  29  04:00:44  -4.84  -3.36  -527.272316    2      1      
iter:  30  04:04:08  -5.01  -3.34  -527.272676    3      1      
iter:  31  04:07:33  -5.03  -3.44  -527.273059    3      1      
iter:  32  04:10:57  -5.33  -3.55  -527.271163    2      1      
iter:  33  04:14:20  -5.70  -3.43  -527.272029    2      1      
iter:  34  04:17:43  -5.66  -3.53  -527.272936    3      1      
iter:  35  04:21:07  -5.89  -3.64  -527.271986    2      1      
iter:  36  04:24:30  -5.81  -3.72  -527.271359    2      1      
iter:  37  04:27:53  -6.08  -3.71  -527.271814    2      1      
iter:  38  04:31:17  -6.61  -3.82  -527.271475    2      1      
iter:  39  04:34:41  -6.55  -3.81  -527.271797    2      1      
iter:  40  04:38:04  -6.17  -3.89  -527.272979    2      1      
iter:  41  04:41:28  -6.23  -3.86  -527.272484    3      1      
iter:  42  04:44:51  -6.49  -4.12  -527.271905    2      1      
iter:  43  04:48:14  -6.53  -4.09  -527.272704    2      1      
iter:  44  04:51:37  -6.51  -4.29  -527.272800    2      1      
iter:  45  04:54:53  -6.75  -4.32  -527.272732    2      1      
iter:  46  04:58:08  -6.79  -4.42  -527.272701    2      1      
iter:  47  05:01:24  -7.29  -4.49  -527.272827    2      1      
iter:  48  05:04:39  -7.10  -4.50  -527.272253    2      1      
iter:  49  05:07:54  -7.56  -4.39  -527.272684    2      1      

Converged after 49 iterations.

Dipole moment: (-54.248798, -38.197724, 0.230043) |e|*Ang

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

Kinetic:       +324.434294
Potential:     -489.079489
External:        +0.000000
XC:            -378.265015
Entropy (-ST):   -1.844847
Local:          +16.559950
--------------------------
Free energy:   -528.195107
Extrapolated:  -527.272684

Fermi level: -5.63114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64302    0.11770
  0   343     -5.63395    0.11267
  0   344     -5.61935    0.10456
  0   345     -5.61643    0.10295

  1   342     -5.75017    0.34080
  1   343     -5.66038    0.25447
  1   344     -5.63781    0.22962
  1   345     -5.60672    0.19522



Forces in eV/Ang:
  0 O     0.00003   -0.01831    2.00573
  1 Ru    0.00002   -0.00393   -2.37571
  2 Ru   -0.00005   -0.00899    1.49070
  3 O    -1.15911    0.00096   -0.56653
  4 O     1.15913    0.00098   -0.56655
  5 O     0.00003   -0.01781   -0.17657
  6 O     0.00001   -0.01580    0.36946
  7 Ru   -0.00000    0.00053   -0.12824
  8 Ru    0.00002   -0.02303    0.16081
  9 O    -0.79000    0.00279    0.06815
 10 O     0.79016    0.00274    0.06820
 11 O    -0.00050   -0.01324   -0.09219
 12 O     0.00018   -0.00306    0.04215
 13 Ru   -0.00050   -0.13871    0.04690
 14 Ru    0.00076    0.00308   -0.02352
 15 O    -0.01628    0.00173    0.01120
 16 O     0.01631    0.00195    0.01097
 17 O     0.00298   -0.01914    0.12146
 18 O     0.00167    0.00699   -0.01404
 19 Ru   -0.00219    0.02683    0.15360
 20 Ru   -0.00878    0.10309   -1.27678
 21 O    -0.18461    0.25551    0.23528
 22 O     0.18234    0.25558    0.23731
 23 O     0.00565   -0.01141   -0.20324
 24 O     0.00003   -0.00221    1.98542
 25 Ru   -0.00011    0.01850   -2.40548
 26 Ru   -0.00002    0.00140    1.51610
 27 O    -1.21518   -0.00274   -0.59286
 28 O     1.21524   -0.00274   -0.59287
 29 O     0.00006    0.00814   -0.25338
 30 O    -0.00001    0.00176    0.36146
 31 Ru    0.00007    0.01518   -0.15784
 32 Ru   -0.00022   -0.05284    0.18952
 33 O    -0.85077   -0.00224    0.01778
 34 O     0.85077   -0.00222    0.01772
 35 O    -0.00031   -0.01699   -0.13475
 36 O     0.00079   -0.03239   -0.01868
 37 Ru    0.00119    0.15455    0.02539
 38 Ru    0.00017   -0.00580   -0.01706
 39 O    -0.00870    0.00704    0.00194
 40 O     0.00853    0.00708    0.00150
 41 O    -0.00828    0.01494    0.06529
 42 O    -0.00029   -0.00897   -0.01445
 43 Ru   -0.01725   -0.00877    0.15239
 44 Ru    0.04143    0.01603    0.14655
 45 O    -0.18688   -0.28906    0.13058
 46 O     0.18252   -0.27078    0.15594
 47 O     0.02531    0.00862   -0.09064
 48 O     0.00002    0.02145    2.00367
 49 Ru   -0.00007   -0.01477   -2.39533
 50 Ru   -0.00004    0.00746    1.49200
 51 O    -1.21510    0.00182   -0.59220
 52 O     1.21513    0.00182   -0.59221
 53 O     0.00002    0.01031   -0.21070
 54 O     0.00001    0.01337    0.36957
 55 Ru    0.00010   -0.01412   -0.17010
 56 Ru   -0.00003    0.07040    0.17256
 57 O    -0.86577   -0.00368    0.04134
 58 O     0.86572   -0.00371    0.04136
 59 O    -0.00059    0.02427   -0.11465
 60 O     0.00072    0.04241   -0.05469
 61 Ru    0.00032   -0.01968    0.01546
 62 Ru    0.00108   -0.00890   -0.01404
 63 O    -0.01350    0.00187   -0.00245
 64 O     0.01325    0.00189   -0.00230
 65 O    -0.00005    0.00249    0.04836
 66 O     0.00204    0.02498   -0.01106
 67 Ru   -0.01443   -0.00606    0.07630
 68 Ru    0.00253   -0.08981    0.05879
 69 O     0.03578   -0.00083   -0.02889
 70 O    -0.03506   -0.00283   -0.02133
 71 O     0.00238   -0.01199   -0.06071
 72 N    -0.01531    0.05945    0.71367
 73 O    -0.24950    0.23668   -0.28756
 74 N     0.25666   -0.26385   -0.41633

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 O                
            O     N               
                                  
          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      3.338264    3.367540   24.045394    ( 0.0000,  0.0000,  0.0000)
  73 O      2.766357    4.139806   24.959341    ( 0.0000,  0.0000,  0.0000)
  74 N      3.233530    3.348733   25.870682    ( 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  05:30:31  -3.45   +inf  -527.283353    3      1      
iter:   2  05:33:55  -3.58  -3.05  -527.897984    3      1      
iter:   3  05:37:18  -3.71  -2.22  -527.283152    3      1      
iter:   4  05:40:42  -4.09  -3.23  -527.284495    3      1      
iter:   5  05:44:06  -4.55  -3.56  -527.282301    3      1      
iter:   6  05:47:30  -4.71  -3.93  -527.280887    2      1      
iter:   7  05:50:54  -4.82  -3.95  -527.281270    2      1      
iter:   8  05:54:19  -4.86  -4.13  -527.280841    2      1      
iter:   9  05:57:40  -5.20  -4.32  -527.280804    2      1      
iter:  10  06:00:56  -5.40  -4.22  -527.281551    2      1      
iter:  11  06:04:13  -5.66  -4.41  -527.281442    2      1      
iter:  12  06:07:27  -6.16  -4.49  -527.280984    2      1      
iter:  13  06:10:35  -6.27  -4.35  -527.281759    2      1      
iter:  14  06:13:41  -6.55  -4.39  -527.281378    2      1      
iter:  15  06:16:44  -6.72  -4.67  -527.281445    2      1      
iter:  16  06:19:56  -7.08  -4.73  -527.281431    2      1      
iter:  17  06:23:19  -7.35  -4.82  -527.281316    2      1      
iter:  18  06:26:43  -7.48  -4.92  -527.280980    2      1      

Converged after 18 iterations.

Dipole moment: (-54.248482, -38.197207, 0.222326) |e|*Ang

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

Kinetic:       +325.028840
Potential:     -489.595382
External:        +0.000000
XC:            -378.341869
Entropy (-ST):   -1.846971
Local:          +16.550916
--------------------------
Free energy:   -528.204466
Extrapolated:  -527.280980

Fermi level: -5.63795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.64980    0.11769
  0   343     -5.64099    0.11280
  0   344     -5.62567    0.10430
  0   345     -5.62276    0.10269

  1   342     -5.75714    0.34092
  1   343     -5.66661    0.25385
  1   344     -5.64460    0.22961
  1   345     -5.61290    0.19454



Forces in eV/Ang:
  0 O     0.00003   -0.01818    2.00227
  1 Ru    0.00002   -0.00422   -2.37913
  2 Ru   -0.00005   -0.00886    1.49381
  3 O    -1.15967    0.00085   -0.56673
  4 O     1.15969    0.00087   -0.56674
  5 O     0.00003   -0.01767   -0.17379
  6 O     0.00001   -0.01576    0.36930
  7 Ru   -0.00001    0.00038   -0.12771
  8 Ru    0.00002   -0.02293    0.15960
  9 O    -0.78867    0.00274    0.06713
 10 O     0.78883    0.00269    0.06717
 11 O    -0.00050   -0.01329   -0.09058
 12 O     0.00017   -0.00310    0.04053
 13 Ru   -0.00050   -0.13889    0.04433
 14 Ru    0.00076    0.00304   -0.02550
 15 O    -0.01398    0.00176    0.01045
 16 O     0.01402    0.00197    0.01022
 17 O     0.00315   -0.01947    0.12039
 18 O     0.00165    0.00711   -0.01535
 19 Ru   -0.00220    0.02693    0.14708
 20 Ru   -0.00945    0.10575   -1.27478
 21 O    -0.18417    0.25603    0.23393
 22 O     0.18196    0.25589    0.23577
 23 O     0.00518   -0.01205   -0.20461
 24 O     0.00003   -0.00202    1.98193
 25 Ru   -0.00011    0.01883   -2.40902
 26 Ru   -0.00001    0.00164    1.51933
 27 O    -1.21572   -0.00259   -0.59305
 28 O     1.21579   -0.00260   -0.59305
 29 O     0.00006    0.00827   -0.25067
 30 O    -0.00002    0.00182    0.36107
 31 Ru    0.00007    0.01539   -0.15738
 32 Ru   -0.00023   -0.05271    0.18833
 33 O    -0.84939   -0.00220    0.01667
 34 O     0.84939   -0.00218    0.01661
 35 O    -0.00031   -0.01698   -0.13320
 36 O     0.00080   -0.03223   -0.02100
 37 Ru    0.00115    0.15484    0.02316
 38 Ru    0.00017   -0.00567   -0.01889
 39 O    -0.00631    0.00702    0.00101
 40 O     0.00616    0.00707    0.00055
 41 O    -0.00846    0.01581    0.06708
 42 O    -0.00027   -0.00906   -0.01587
 43 Ru   -0.01751   -0.00806    0.14524
 44 Ru    0.04219    0.01402    0.14367
 45 O    -0.18621   -0.29009    0.12706
 46 O     0.18235   -0.27116    0.15210
 47 O     0.02528    0.00851   -0.09315
 48 O     0.00002    0.02115    2.00009
 49 Ru   -0.00007   -0.01481   -2.39912
 50 Ru   -0.00004    0.00710    1.49511
 51 O    -1.21562    0.00178   -0.59237
 52 O     1.21564    0.00179   -0.59239
 53 O     0.00002    0.01005   -0.20788
 54 O     0.00001    0.01327    0.36928
 55 Ru    0.00010   -0.01418   -0.16973
 56 Ru   -0.00003    0.07015    0.17121
 57 O    -0.86445   -0.00366    0.04023
 58 O     0.86439   -0.00370    0.04024
 59 O    -0.00059    0.02429   -0.11309
 60 O     0.00070    0.04235   -0.05636
 61 Ru    0.00036   -0.01996    0.01305
 62 Ru    0.00109   -0.00896   -0.01599
 63 O    -0.01109    0.00184   -0.00330
 64 O     0.01084    0.00187   -0.00316
 65 O    -0.00007    0.00243    0.04804
 66 O     0.00205    0.02496   -0.01242
 67 Ru   -0.01459   -0.00684    0.06857
 68 Ru    0.00251   -0.09014    0.05938
 69 O     0.03669   -0.00001   -0.03151
 70 O    -0.03587   -0.00206   -0.02394
 71 O     0.00235   -0.01118   -0.06242
 72 N    -0.03252    0.07486    0.51678
 73 O    -0.20780    0.17498   -0.21387
 74 N     0.19710   -0.17846   -0.25548

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 O                
            O     N               
                                  
          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      3.337855    3.366385   24.051709    ( 0.0000,  0.0000,  0.0000)
  73 O      2.763651    4.140860   24.957615    ( 0.0000,  0.0000,  0.0000)
  74 N      3.236330    3.343953   25.865465    ( 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  07:06:46  -3.39   +inf  -527.749163    3      1      
iter:   2  07:09:54  -2.15  -2.27  -551.462855    4      1      
iter:   3  07:13:01  -2.58  -1.42  -527.724056    4      1      
iter:   4  07:16:09  -2.96  -2.26  -527.309381    3      1      
iter:   5  07:19:17  -3.56  -2.88  -527.295759    3      1      
iter:   6  07:22:25  -3.93  -3.36  -527.298149    3      1      
iter:   7  07:25:28  -4.60  -3.43  -527.292455    3      1      
iter:   8  07:28:29  -4.75  -3.78  -527.286964    3      1      
iter:   9  07:31:37  -5.00  -3.53  -527.287168    2      1      
iter:  10  07:34:59  -5.24  -3.94  -527.286989    2      1      
iter:  11  07:38:21  -5.39  -3.97  -527.287332    2      1      
iter:  12  07:41:43  -5.65  -4.21  -527.288489    2      1      
iter:  13  07:45:05  -5.76  -3.91  -527.287861    3      1      
iter:  14  07:48:27  -5.88  -4.35  -527.287244    2      1      
iter:  15  07:51:49  -6.02  -4.24  -527.288089    2      1      
iter:  16  07:55:11  -6.31  -4.30  -527.287381    2      1      
iter:  17  07:58:32  -6.65  -4.85  -527.287275    2      1      
iter:  18  08:01:54  -6.98  -4.79  -527.287391    2      1      
iter:  19  08:05:15  -7.32  -4.83  -527.287269    2      1      
iter:  20  08:08:35  -7.45  -4.71  -527.287244    2      1      

Converged after 20 iterations.

Dipole moment: (-54.248198, -38.196340, 0.212089) |e|*Ang

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

Kinetic:       +325.122623
Potential:     -489.646136
External:        +0.000000
XC:            -378.390519
Entropy (-ST):   -1.847886
Local:          +16.550732
--------------------------
Free energy:   -528.211187
Extrapolated:  -527.287244

Fermi level: -5.64653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65809    0.11753
  0   343     -5.64920    0.11259
  0   344     -5.63458    0.10448
  0   345     -5.63164    0.10285

  1   342     -5.76553    0.34077
  1   343     -5.67558    0.25427
  1   344     -5.65315    0.22958
  1   345     -5.62194    0.19504



Forces in eV/Ang:
  0 O     0.00003   -0.01831    2.00507
  1 Ru    0.00002   -0.00396   -2.37793
  2 Ru   -0.00005   -0.00898    1.49317
  3 O    -1.15948    0.00094   -0.56657
  4 O     1.15950    0.00097   -0.56658
  5 O     0.00003   -0.01776   -0.17428
  6 O     0.00001   -0.01580    0.36946
  7 Ru   -0.00001    0.00058   -0.12667
  8 Ru    0.00002   -0.02297    0.16064
  9 O    -0.78870    0.00279    0.06714
 10 O     0.78887    0.00275    0.06719
 11 O    -0.00050   -0.01330   -0.09049
 12 O     0.00016   -0.00317    0.04154
 13 Ru   -0.00050   -0.13838    0.04589
 14 Ru    0.00076    0.00294   -0.02422
 15 O    -0.01411    0.00183    0.01060
 16 O     0.01415    0.00205    0.01036
 17 O     0.00325   -0.01987    0.12050
 18 O     0.00169    0.00728   -0.01571
 19 Ru   -0.00208    0.02750    0.15514
 20 Ru   -0.00966    0.10847   -1.27367
 21 O    -0.18510    0.25583    0.23487
 22 O     0.18283    0.25582    0.23686
 23 O     0.00546   -0.01159   -0.20203
 24 O     0.00003   -0.00222    1.98478
 25 Ru   -0.00011    0.01837   -2.40765
 26 Ru   -0.00001    0.00139    1.51859
 27 O    -1.21556   -0.00281   -0.59291
 28 O     1.21563   -0.00282   -0.59291
 29 O     0.00006    0.00813   -0.25115
 30 O    -0.00002    0.00176    0.36149
 31 Ru    0.00007    0.01511   -0.15625
 32 Ru   -0.00024   -0.05291    0.18962
 33 O    -0.84940   -0.00231    0.01671
 34 O     0.84940   -0.00229    0.01665
 35 O    -0.00030   -0.01703   -0.13312
 36 O     0.00081   -0.03212   -0.02025
 37 Ru    0.00115    0.15454    0.02496
 38 Ru    0.00016   -0.00582   -0.01759
 39 O    -0.00639    0.00696    0.00102
 40 O     0.00625    0.00702    0.00055
 41 O    -0.00854    0.01630    0.06912
 42 O    -0.00025   -0.00914   -0.01634
 43 Ru   -0.01779   -0.00800    0.15467
 44 Ru    0.04277    0.01155    0.14157
 45 O    -0.18771   -0.28963    0.12830
 46 O     0.18401   -0.27077    0.15367
 47 O     0.02498    0.00831   -0.09024
 48 O     0.00002    0.02147    2.00292
 49 Ru   -0.00008   -0.01461   -2.39748
 50 Ru   -0.00004    0.00746    1.49444
 51 O    -1.21548    0.00190   -0.59227
 52 O     1.21551    0.00191   -0.59228
 53 O     0.00002    0.01029   -0.20833
 54 O     0.00001    0.01337    0.36957
 55 Ru    0.00011   -0.01408   -0.16854
 56 Ru   -0.00002    0.07035    0.17229
 57 O    -0.86446   -0.00361    0.04029
 58 O     0.86440   -0.00365    0.04031
 59 O    -0.00058    0.02435   -0.11299
 60 O     0.00070    0.04234   -0.05527
 61 Ru    0.00041   -0.02030    0.01464
 62 Ru    0.00110   -0.00867   -0.01479
 63 O    -0.01122    0.00181   -0.00328
 64 O     0.01096    0.00184   -0.00313
 65 O    -0.00008    0.00262    0.04877
 66 O     0.00204    0.02493   -0.01282
 67 Ru   -0.01468   -0.00744    0.07767
 68 Ru    0.00251   -0.09015    0.05835
 69 O     0.03628    0.00005   -0.03038
 70 O    -0.03537   -0.00193   -0.02293
 71 O     0.00237   -0.01141   -0.06006
 72 N    -0.01715    0.06042    0.36771
 73 O    -0.17802    0.11961   -0.12792
 74 N     0.15067   -0.12208   -0.18349

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 O                
            O     N               
                                  
          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      3.337029    3.364835   24.062808    ( 0.0000,  0.0000,  0.0000)
  73 O      2.758855    4.142390   24.954393    ( 0.0000,  0.0000,  0.0000)
  74 N      3.241261    3.335825   25.857314    ( 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  08:28:46  -3.01   +inf  -527.324299    3      1      
iter:   2  08:31:54  -3.19  -2.90  -527.897135    3      1      
iter:   3  08:35:00  -3.36  -2.15  -527.537736    3      1      
iter:   4  08:38:10  -3.56  -2.42  -527.311915    3      1      
iter:   5  08:41:32  -4.10  -2.98  -527.298821    3      1      
iter:   6  08:44:55  -4.50  -3.50  -527.297882    2      1      
iter:   7  08:48:18  -4.67  -3.75  -527.294173    3      1      
iter:   8  08:51:41  -4.73  -3.85  -527.293983    3      1      
iter:   9  08:55:02  -4.77  -3.79  -527.291855    2      1      
iter:  10  08:58:28  -4.83  -4.17  -527.292690    3      1      
iter:  11  09:01:48  -4.99  -4.22  -527.293531    2      1      
iter:  12  09:05:09  -5.38  -4.01  -527.292455    2      1      
iter:  13  09:08:30  -5.60  -4.32  -527.292817    2      1      
iter:  14  09:11:51  -5.87  -4.47  -527.293490    2      1      
iter:  15  09:15:12  -6.14  -4.03  -527.292638    2      1      
iter:  16  09:18:33  -6.37  -4.64  -527.292342    2      1      
iter:  17  09:21:53  -6.51  -4.34  -527.292793    2      1      
iter:  18  09:25:08  -6.72  -4.67  -527.292533    2      1      
iter:  19  09:28:17  -7.00  -4.76  -527.292504    2      1      
iter:  20  09:31:23  -7.39  -4.56  -527.292785    2      1      
iter:  21  09:34:25  -7.68  -4.68  -527.292735    2      1      

Converged after 21 iterations.

Dipole moment: (-54.247571, -38.195037, 0.193356) |e|*Ang

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

Kinetic:       +325.392764
Potential:     -489.830572
External:        +0.000000
XC:            -378.482431
Entropy (-ST):   -1.850255
Local:          +16.552632
--------------------------
Free energy:   -528.217863
Extrapolated:  -527.292735

Fermi level: -5.66323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67442    0.11732
  0   343     -5.66552    0.11239
  0   344     -5.65157    0.10464
  0   345     -5.64858    0.10299

  1   342     -5.78210    0.34067
  1   343     -5.69233    0.25433
  1   344     -5.66975    0.22947
  1   345     -5.63893    0.19535



Forces in eV/Ang:
  0 O     0.00003   -0.01843    2.00470
  1 Ru    0.00003   -0.00374   -2.37878
  2 Ru   -0.00005   -0.00914    1.49122
  3 O    -1.15920    0.00106   -0.56693
  4 O     1.15922    0.00109   -0.56694
  5 O     0.00003   -0.01781   -0.17451
  6 O     0.00001   -0.01585    0.36887
  7 Ru   -0.00001    0.00076   -0.12697
  8 Ru    0.00002   -0.02305    0.16029
  9 O    -0.78835    0.00287    0.06713
 10 O     0.78852    0.00282    0.06717
 11 O    -0.00050   -0.01331   -0.09071
 12 O     0.00015   -0.00328    0.04205
 13 Ru   -0.00051   -0.13787    0.04669
 14 Ru    0.00074    0.00278   -0.02282
 15 O    -0.01385    0.00188    0.01148
 16 O     0.01390    0.00210    0.01123
 17 O     0.00337   -0.02038    0.12215
 18 O     0.00170    0.00718   -0.01646
 19 Ru   -0.00210    0.02767    0.16072
 20 Ru   -0.00965    0.11146   -1.27065
 21 O    -0.18587    0.25588    0.23619
 22 O     0.18360    0.25581    0.23809
 23 O     0.00525   -0.01207   -0.20302
 24 O     0.00003   -0.00247    1.98454
 25 Ru   -0.00011    0.01793   -2.40830
 26 Ru   -0.00001    0.00115    1.51652
 27 O    -1.21530   -0.00296   -0.59329
 28 O     1.21536   -0.00297   -0.59329
 29 O     0.00007    0.00795   -0.25137
 30 O    -0.00002    0.00169    0.36109
 31 Ru    0.00006    0.01481   -0.15658
 32 Ru   -0.00026   -0.05312    0.18943
 33 O    -0.84900   -0.00242    0.01663
 34 O     0.84901   -0.00240    0.01657
 35 O    -0.00030   -0.01708   -0.13334
 36 O     0.00083   -0.03192   -0.02028
 37 Ru    0.00115    0.15411    0.02596
 38 Ru    0.00015   -0.00591   -0.01623
 39 O    -0.00606    0.00687    0.00178
 40 O     0.00592    0.00694    0.00129
 41 O    -0.00874    0.01716    0.07318
 42 O    -0.00017   -0.00928   -0.01735
 43 Ru   -0.01831   -0.00801    0.15902
 44 Ru    0.04354    0.00872    0.13713
 45 O    -0.18776   -0.28987    0.12667
 46 O     0.18437   -0.27045    0.15295
 47 O     0.02499    0.00826   -0.09195
 48 O     0.00002    0.02183    2.00257
 49 Ru   -0.00008   -0.01439   -2.39784
 50 Ru   -0.00003    0.00787    1.49241
 51 O    -1.21525    0.00192   -0.59267
 52 O     1.21527    0.00193   -0.59268
 53 O     0.00002    0.01053   -0.20846
 54 O     0.00000    0.01348    0.36912
 55 Ru    0.00011   -0.01396   -0.16880
 56 Ru   -0.00002    0.07060    0.17192
 57 O    -0.86407   -0.00358    0.04026
 58 O     0.86401   -0.00362    0.04028
 59 O    -0.00058    0.02439   -0.11318
 60 O     0.00068    0.04230   -0.05466
 61 Ru    0.00046   -0.02056    0.01540
 62 Ru    0.00111   -0.00840   -0.01351
 63 O    -0.01096    0.00183   -0.00251
 64 O     0.01069    0.00186   -0.00236
 65 O    -0.00009    0.00275    0.05038
 66 O     0.00205    0.02515   -0.01375
 67 Ru   -0.01466   -0.00758    0.08261
 68 Ru    0.00249   -0.08994    0.05836
 69 O     0.03604    0.00068   -0.02941
 70 O    -0.03509   -0.00147   -0.02192
 71 O     0.00238   -0.01093   -0.06196
 72 N     0.03031   -0.00230    0.10892
 73 O    -0.13032    0.03381    0.05621
 74 N     0.01376   -0.00730   -0.06481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 O                
            O     N               
                                  
          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      3.336100    3.361714   24.079310    ( 0.0000,  0.0000,  0.0000)
  73 O      2.751045    4.144115   24.950692    ( 0.0000,  0.0000,  0.0000)
  74 N      3.248226    3.323249   25.844922    ( 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  09:55:02  -2.68   +inf  -527.318730    3      1      
iter:   2  09:58:23  -2.90  -2.70  -529.236372    3      1      
iter:   3  10:01:44  -2.96  -1.97  -527.487682    3      1      
iter:   4  10:05:05  -3.47  -2.37  -527.316357    3      1      
iter:   5  10:08:27  -3.79  -2.92  -527.298393    3      1      
iter:   6  10:11:48  -4.10  -3.39  -527.296729    3      1      
iter:   7  10:15:09  -4.32  -3.40  -527.290511    2      1      
iter:   8  10:18:30  -4.33  -3.73  -527.286228    3      1      
iter:   9  10:21:50  -4.38  -3.77  -527.286316    3      1      
iter:  10  10:25:10  -4.44  -3.81  -527.286684    3      1      
iter:  11  10:28:31  -4.72  -3.92  -527.288032    2      1      
iter:  12  10:31:53  -4.99  -4.24  -527.287149    2      1      
iter:  13  10:35:12  -5.21  -4.07  -527.287822    2      1      
iter:  14  10:38:19  -5.55  -4.18  -527.289179    2      1      
iter:  15  10:41:21  -5.91  -3.84  -527.287011    2      1      
iter:  16  10:44:23  -6.03  -4.07  -527.287516    2      1      
iter:  17  10:47:24  -6.07  -4.42  -527.287892    2      1      
iter:  18  10:50:25  -6.25  -4.42  -527.287391    2      1      
iter:  19  10:53:27  -6.65  -4.48  -527.287671    2      1      
iter:  20  10:56:27  -6.94  -4.55  -527.288122    2      1      
iter:  21  10:59:28  -7.08  -4.26  -527.287234    2      1      
iter:  22  11:02:37  -7.36  -4.40  -527.287609    2      1      
iter:  23  11:05:58  -7.01  -4.92  -527.287692    2      1      
iter:  24  11:09:19  -7.05  -4.83  -527.287534    2      1      
iter:  25  11:12:37  -7.25  -4.91  -527.287646    2      1      
iter:  26  11:15:55  -7.27  -4.92  -527.287768    2      1      
iter:  27  11:19:12  -7.63  -4.67  -527.287430    2      1      

Converged after 27 iterations.

Dipole moment: (-54.246466, -38.193567, 0.166377) |e|*Ang

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

Kinetic:       +325.794572
Potential:     -490.093742
External:        +0.000000
XC:            -378.613192
Entropy (-ST):   -1.858251
Local:          +16.554058
--------------------------
Free energy:   -528.216555
Extrapolated:  -527.287430

Fermi level: -5.68764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.69868    0.11724
  0   343     -5.68985    0.11234
  0   344     -5.67560    0.10443
  0   345     -5.67268    0.10281

  1   342     -5.80653    0.34069
  1   343     -5.71626    0.25380
  1   344     -5.69411    0.22940
  1   345     -5.66287    0.19484



Forces in eV/Ang:
  0 O     0.00003   -0.01818    2.00437
  1 Ru    0.00003   -0.00435   -2.38144
  2 Ru   -0.00005   -0.00886    1.49150
  3 O    -1.15932    0.00083   -0.56707
  4 O     1.15934    0.00085   -0.56708
  5 O     0.00003   -0.01757   -0.17373
  6 O     0.00002   -0.01578    0.36879
  7 Ru   -0.00001    0.00039   -0.12770
  8 Ru    0.00002   -0.02287    0.15942
  9 O    -0.78843    0.00276    0.06674
 10 O     0.78861    0.00271    0.06678
 11 O    -0.00050   -0.01330   -0.09080
 12 O     0.00013   -0.00334    0.04187
 13 Ru   -0.00057   -0.13788    0.04500
 14 Ru    0.00073    0.00286   -0.02447
 15 O    -0.01367    0.00183    0.01097
 16 O     0.01373    0.00206    0.01072
 17 O     0.00362   -0.02089    0.12043
 18 O     0.00172    0.00733   -0.01607
 19 Ru   -0.00214    0.02720    0.15887
 20 Ru   -0.00989    0.11557   -1.26503
 21 O    -0.18595    0.25611    0.23526
 22 O     0.18362    0.25596    0.23711
 23 O     0.00495   -0.01216   -0.20505
 24 O     0.00003   -0.00201    1.98399
 25 Ru   -0.00012    0.01874   -2.41129
 26 Ru   -0.00001    0.00169    1.51702
 27 O    -1.21541   -0.00259   -0.59339
 28 O     1.21547   -0.00260   -0.59339
 29 O     0.00008    0.00830   -0.25072
 30 O    -0.00002    0.00182    0.36053
 31 Ru    0.00005    0.01537   -0.15738
 32 Ru   -0.00029   -0.05279    0.18846
 33 O    -0.84904   -0.00225    0.01618
 34 O     0.84906   -0.00223    0.01611
 35 O    -0.00029   -0.01702   -0.13343
 36 O     0.00087   -0.03160   -0.02109
 37 Ru    0.00115    0.15456    0.02446
 38 Ru    0.00012   -0.00562   -0.01755
 39 O    -0.00583    0.00702    0.00106
 40 O     0.00571    0.00712    0.00057
 41 O    -0.00905    0.01831    0.07493
 42 O    -0.00013   -0.00895   -0.01706
 43 Ru   -0.01880   -0.00684    0.15646
 44 Ru    0.04455    0.00620    0.13437
 45 O    -0.18769   -0.29013    0.12276
 46 O     0.18468   -0.26985    0.15018
 47 O     0.02509    0.00843   -0.09515
 48 O     0.00002    0.02114    2.00202
 49 Ru   -0.00008   -0.01459   -2.40149
 50 Ru   -0.00003    0.00704    1.49282
 51 O    -1.21529    0.00180   -0.59271
 52 O     1.21531    0.00182   -0.59273
 53 O     0.00002    0.00997   -0.20762
 54 O     0.00000    0.01330    0.36872
 55 Ru    0.00012   -0.01415   -0.16973
 56 Ru   -0.00001    0.07006    0.17081
 57 O    -0.86415   -0.00364    0.03976
 58 O     0.86408   -0.00370    0.03978
 59 O    -0.00059    0.02432   -0.11329
 60 O     0.00068    0.04208   -0.05473
 61 Ru    0.00055   -0.02121    0.01366
 62 Ru    0.00112   -0.00878   -0.01499
 63 O    -0.01086    0.00173   -0.00316
 64 O     0.01057    0.00176   -0.00299
 65 O    -0.00009    0.00262    0.04926
 66 O     0.00206    0.02470   -0.01353
 67 Ru   -0.01470   -0.00829    0.08163
 68 Ru    0.00245   -0.09080    0.06106
 69 O     0.03655    0.00117   -0.03061
 70 O    -0.03542   -0.00106   -0.02315
 71 O     0.00240   -0.01106   -0.06510
 72 N     0.09974   -0.05260   -0.32988
 73 O    -0.07771   -0.07182    0.25615
 74 N    -0.05784    0.09718    0.07839

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 O                
            O     N               
                                  
          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      3.337094    3.361019   24.074360    ( 0.0000,  0.0000,  0.0000)
  73 O      2.751339    4.142715   24.953681    ( 0.0000,  0.0000,  0.0000)
  74 N      3.246665    3.324998   25.847111    ( 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  11:27:11  -3.71   +inf  -527.383394    3      1      
iter:   2  11:30:32  -2.93  -2.62  -531.819660    3      1      
iter:   3  11:33:53  -3.26  -1.72  -527.318586    3      1      
iter:   4  11:37:11  -3.51  -2.76  -527.315813    3      1      
iter:   5  11:40:24  -4.26  -2.99  -527.294179    3      1      
iter:   6  11:43:36  -4.79  -3.42  -527.293091    3      1      
iter:   7  11:46:43  -5.20  -3.98  -527.292651    2      1      
iter:   8  11:49:50  -5.12  -4.08  -527.290973    3      1      
iter:   9  11:52:56  -5.10  -4.11  -527.289910    2      1      
iter:  10  11:55:58  -5.60  -4.10  -527.294280    2      1      
iter:  11  11:59:00  -5.62  -3.58  -527.290403    2      1      
iter:  12  12:02:02  -5.91  -4.43  -527.290868    2      1      
iter:  13  12:05:04  -6.27  -4.54  -527.290674    2      1      
iter:  14  12:08:05  -6.38  -4.64  -527.290722    2      1      
iter:  15  12:11:08  -6.71  -4.64  -527.290700    2      1      
iter:  16  12:14:26  -6.82  -4.80  -527.290610    2      1      
iter:  17  12:17:49  -7.06  -4.92  -527.290140    2      1      
iter:  18  12:21:11  -7.16  -4.36  -527.290813    2      1      
iter:  19  12:24:32  -7.54  -4.63  -527.290561    2      1      

Converged after 19 iterations.

Dipole moment: (-54.247110, -38.193614, 0.173025) |e|*Ang

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

Kinetic:       +325.544851
Potential:     -489.917731
External:        +0.000000
XC:            -378.542592
Entropy (-ST):   -1.856399
Local:          +16.553110
--------------------------
Free energy:   -528.218760
Extrapolated:  -527.290561

Fermi level: -5.68121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.69221    0.11721
  0   343     -5.68333    0.11229
  0   344     -5.66923    0.10446
  0   345     -5.66626    0.10282

  1   342     -5.79994    0.34056
  1   343     -5.71016    0.25416
  1   344     -5.68764    0.22936
  1   345     -5.65659    0.19500



Forces in eV/Ang:
  0 O     0.00003   -0.01840    2.00567
  1 Ru    0.00003   -0.00394   -2.37867
  2 Ru   -0.00005   -0.00910    1.49249
  3 O    -1.15984    0.00099   -0.56638
  4 O     1.15986    0.00102   -0.56640
  5 O     0.00003   -0.01777   -0.17392
  6 O     0.00002   -0.01583    0.36938
  7 Ru   -0.00001    0.00065   -0.12661
  8 Ru    0.00002   -0.02295    0.16064
  9 O    -0.78860    0.00284    0.06698
 10 O     0.78878    0.00278    0.06702
 11 O    -0.00050   -0.01329   -0.09090
 12 O     0.00013   -0.00336    0.04187
 13 Ru   -0.00056   -0.13743    0.04529
 14 Ru    0.00075    0.00289   -0.02418
 15 O    -0.01381    0.00188    0.01069
 16 O     0.01387    0.00211    0.01044
 17 O     0.00363   -0.02082    0.12074
 18 O     0.00173    0.00743   -0.01611
 19 Ru   -0.00206    0.02776    0.15962
 20 Ru   -0.01038    0.11561   -1.26638
 21 O    -0.18601    0.25609    0.23484
 22 O     0.18365    0.25600    0.23678
 23 O     0.00491   -0.01161   -0.20623
 24 O     0.00003   -0.00230    1.98544
 25 Ru   -0.00012    0.01808   -2.40820
 26 Ru   -0.00001    0.00131    1.51788
 27 O    -1.21595   -0.00289   -0.59275
 28 O     1.21602   -0.00289   -0.59275
 29 O     0.00008    0.00806   -0.25082
 30 O    -0.00002    0.00172    0.36151
 31 Ru    0.00005    0.01499   -0.15615
 32 Ru   -0.00029   -0.05302    0.18993
 33 O    -0.84921   -0.00236    0.01646
 34 O     0.84923   -0.00234    0.01640
 35 O    -0.00029   -0.01708   -0.13347
 36 O     0.00085   -0.03171   -0.02082
 37 Ru    0.00113    0.15419    0.02475
 38 Ru    0.00012   -0.00581   -0.01730
 39 O    -0.00604    0.00697    0.00082
 40 O     0.00592    0.00706    0.00032
 41 O    -0.00896    0.01806    0.07473
 42 O    -0.00024   -0.00911   -0.01710
 43 Ru   -0.01855   -0.00688    0.15946
 44 Ru    0.04435    0.00615    0.13705
 45 O    -0.18902   -0.28984    0.12526
 46 O     0.18610   -0.26991    0.15154
 47 O     0.02456    0.00823   -0.09610
 48 O     0.00002    0.02163    2.00342
 49 Ru   -0.00008   -0.01435   -2.39794
 50 Ru   -0.00003    0.00767    1.49374
 51 O    -1.21587    0.00193   -0.59212
 52 O     1.21589    0.00194   -0.59214
 53 O     0.00002    0.01038   -0.20782
 54 O     0.00000    0.01344    0.36952
 55 Ru    0.00012   -0.01402   -0.16842
 56 Ru   -0.00001    0.07039    0.17219
 57 O    -0.86431   -0.00361    0.04009
 58 O     0.86423   -0.00366    0.04010
 59 O    -0.00058    0.02436   -0.11336
 60 O     0.00067    0.04220   -0.05466
 61 Ru    0.00054   -0.02125    0.01404
 62 Ru    0.00112   -0.00861   -0.01475
 63 O    -0.01101    0.00174   -0.00335
 64 O     0.01072    0.00176   -0.00318
 65 O    -0.00010    0.00268    0.04963
 66 O     0.00206    0.02472   -0.01359
 67 Ru   -0.01494   -0.00885    0.08318
 68 Ru    0.00245   -0.09097    0.05958
 69 O     0.03646    0.00076   -0.03076
 70 O    -0.03520   -0.00111   -0.02354
 71 O     0.00237   -0.01137   -0.06468
 72 N     0.01759    0.02418   -0.09954
 73 O    -0.04058   -0.11016    0.08846
 74 N    -0.00516    0.01770    0.05504

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 O                
            O     N               
                                  
          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      3.337536    3.359174   24.075608    ( 0.0000,  0.0000,  0.0000)
  73 O      2.748213    4.139955   24.955688    ( 0.0000,  0.0000,  0.0000)
  74 N      3.248228    3.320738   25.844583    ( 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  12:42:16  -3.91   +inf  -527.289683    2      1      
iter:   2  12:45:38  -4.33  -3.41  -527.303942    3      1      
iter:   3  12:48:59  -4.52  -3.07  -527.291576    3      1      
iter:   4  12:52:20  -4.81  -3.00  -527.290564    3      1      
iter:   5  12:55:40  -5.14  -3.84  -527.290082    2      1      
iter:   6  12:58:51  -5.38  -4.19  -527.289779    2      1      
iter:   7  13:01:53  -5.58  -4.50  -527.290031    2      1      
iter:   8  13:04:55  -5.72  -4.41  -527.289622    2      1      
iter:   9  13:07:56  -5.77  -4.36  -527.289019    2      1      
iter:  10  13:10:58  -6.17  -4.19  -527.290354    2      1      
iter:  11  13:13:59  -6.16  -4.21  -527.289506    2      1      
iter:  12  13:17:01  -6.44  -4.66  -527.289373    2      1      
iter:  13  13:20:03  -6.63  -4.53  -527.289648    2      1      
iter:  14  13:23:04  -6.87  -5.11  -527.289600    2      1      
iter:  15  13:26:08  -7.16  -5.03  -527.289637    2      1      
iter:  16  13:29:30  -7.38  -5.03  -527.289871    2      1      
iter:  17  13:32:52  -7.58  -4.76  -527.289559    2      1      

Converged after 17 iterations.

Dipole moment: (-54.247429, -38.193797, 0.170962) |e|*Ang

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

Kinetic:       +325.527636
Potential:     -489.900334
External:        +0.000000
XC:            -378.542017
Entropy (-ST):   -1.858309
Local:          +16.554309
--------------------------
Free energy:   -528.218714
Extrapolated:  -527.289559

Fermi level: -5.68320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.69418    0.11721
  0   343     -5.68527    0.11226
  0   344     -5.67108    0.10439
  0   345     -5.66818    0.10278

  1   342     -5.80189    0.34053
  1   343     -5.71201    0.25401
  1   344     -5.68958    0.22931
  1   345     -5.65844    0.19485



Forces in eV/Ang:
  0 O     0.00003   -0.01829    2.00528
  1 Ru    0.00003   -0.00463   -2.37863
  2 Ru   -0.00005   -0.00902    1.49271
  3 O    -1.15957    0.00072   -0.56632
  4 O     1.15959    0.00075   -0.56633
  5 O     0.00003   -0.01768   -0.17355
  6 O     0.00002   -0.01580    0.36938
  7 Ru   -0.00001    0.00017   -0.12706
  8 Ru    0.00002   -0.02301    0.16033
  9 O    -0.78857    0.00270    0.06715
 10 O     0.78876    0.00265    0.06720
 11 O    -0.00050   -0.01335   -0.09061
 12 O     0.00012   -0.00342    0.04186
 13 Ru   -0.00057   -0.13767    0.04491
 14 Ru    0.00074    0.00268   -0.02440
 15 O    -0.01371    0.00175    0.01080
 16 O     0.01377    0.00198    0.01056
 17 O     0.00376   -0.02098    0.12041
 18 O     0.00174    0.00709   -0.01648
 19 Ru   -0.00201    0.02750    0.15803
 20 Ru   -0.01095    0.11709   -1.26377
 21 O    -0.18601    0.25599    0.23425
 22 O     0.18363    0.25590    0.23620
 23 O     0.00501   -0.01229   -0.20796
 24 O     0.00003   -0.00171    1.98491
 25 Ru   -0.00012    0.01886   -2.40831
 26 Ru   -0.00001    0.00200    1.51826
 27 O    -1.21566   -0.00254   -0.59268
 28 O     1.21573   -0.00255   -0.59269
 29 O     0.00008    0.00850   -0.25056
 30 O    -0.00002    0.00190    0.36103
 31 Ru    0.00005    0.01544   -0.15674
 32 Ru   -0.00029   -0.05262    0.18930
 33 O    -0.84918   -0.00223    0.01658
 34 O     0.84921   -0.00221    0.01652
 35 O    -0.00029   -0.01698   -0.13327
 36 O     0.00086   -0.03152   -0.02100
 37 Ru    0.00114    0.15419    0.02440
 38 Ru    0.00011   -0.00554   -0.01762
 39 O    -0.00593    0.00700    0.00086
 40 O     0.00581    0.00709    0.00036
 41 O    -0.00909    0.01826    0.07506
 42 O    -0.00022   -0.00883   -0.01746
 43 Ru   -0.01853   -0.00671    0.15739
 44 Ru    0.04485    0.00544    0.13829
 45 O    -0.18888   -0.29012    0.12380
 46 O     0.18592   -0.26994    0.14993
 47 O     0.02457    0.00854   -0.09846
 48 O     0.00002    0.02095    2.00288
 49 Ru   -0.00008   -0.01445   -2.39889
 50 Ru   -0.00003    0.00689    1.49412
 51 O    -1.21551    0.00186   -0.59199
 52 O     1.21553    0.00188   -0.59200
 53 O     0.00002    0.00988   -0.20748
 54 O     0.00000    0.01326    0.36916
 55 Ru    0.00012   -0.01400   -0.16917
 56 Ru   -0.00001    0.07004    0.17166
 57 O    -0.86430   -0.00360    0.04011
 58 O     0.86423   -0.00366    0.04013
 59 O    -0.00058    0.02435   -0.11312
 60 O     0.00067    0.04207   -0.05459
 61 Ru    0.00056   -0.02103    0.01352
 62 Ru    0.00113   -0.00869   -0.01488
 63 O    -0.01093    0.00183   -0.00327
 64 O     0.01064    0.00186   -0.00311
 65 O    -0.00010    0.00269    0.04954
 66 O     0.00208    0.02482   -0.01396
 67 Ru   -0.01508   -0.00872    0.08144
 68 Ru    0.00247   -0.09112    0.05900
 69 O     0.03658    0.00124   -0.03180
 70 O    -0.03530   -0.00071   -0.02458
 71 O     0.00240   -0.01100   -0.06619
 72 N     0.00461    0.05259   -0.17639
 73 O    -0.02132   -0.13871    0.09303
 74 N    -0.04188    0.07218    0.11911

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 O                
            O     N               
                                  
          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      3.338424    3.355866   24.071511    ( 0.0000,  0.0000,  0.0000)
  73 O      2.743183    4.130722   24.962121    ( 0.0000,  0.0000,  0.0000)
  74 N      3.249335    3.314279   25.843603    ( 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  13:46:58  -3.18   +inf  -527.325765    3      1      
iter:   2  13:50:18  -3.29  -2.87  -528.268123    3      1      
iter:   3  13:53:40  -3.43  -2.04  -527.331163    3      1      
iter:   4  13:57:01  -3.76  -2.85  -527.311248    3      1      
iter:   5  14:00:22  -4.19  -2.91  -527.294445    3      1      
iter:   6  14:03:36  -4.63  -3.90  -527.295086    2      1      
iter:   7  14:06:49  -5.00  -3.68  -527.292035    3      1      
iter:   8  14:09:58  -4.90  -3.99  -527.291038    2      1      
iter:   9  14:13:08  -4.98  -4.23  -527.290337    2      1      
iter:  10  14:16:15  -5.21  -4.14  -527.290881    2      1      
iter:  11  14:19:22  -5.49  -4.23  -527.292073    2      1      
iter:  12  14:22:29  -5.75  -3.88  -527.290864    2      1      
iter:  13  14:25:36  -5.90  -4.37  -527.290911    2      1      
iter:  14  14:28:38  -6.01  -4.59  -527.291614    2      1      
iter:  15  14:31:40  -6.30  -4.25  -527.290754    2      1      
iter:  16  14:34:45  -6.77  -4.54  -527.291052    2      1      
iter:  17  14:38:07  -7.01  -4.88  -527.291147    2      1      
iter:  18  14:41:28  -7.15  -4.67  -527.290891    2      1      
iter:  19  14:44:48  -7.14  -4.69  -527.290934    2      1      
iter:  20  14:48:05  -7.36  -4.99  -527.291112    2      1      
iter:  21  14:51:24  -7.29  -4.88  -527.290867    2      1      
iter:  22  14:54:42  -7.67  -4.84  -527.291041    2      1      

Converged after 22 iterations.

Dipole moment: (-54.249073, -38.193928, 0.177737) |e|*Ang

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

Kinetic:       +325.354049
Potential:     -489.775343
External:        +0.000000
XC:            -378.495334
Entropy (-ST):   -1.857874
Local:          +16.554524
--------------------------
Free energy:   -528.219978
Extrapolated:  -527.291041

Fermi level: -5.67718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.68797    0.11710
  0   343     -5.67904    0.11214
  0   344     -5.66538    0.10456
  0   345     -5.66234    0.10288

  1   342     -5.79586    0.34052
  1   343     -5.70612    0.25416
  1   344     -5.68354    0.22929
  1   345     -5.65271    0.19516



Forces in eV/Ang:
  0 O     0.00003   -0.01835    2.00495
  1 Ru    0.00003   -0.00334   -2.37941
  2 Ru   -0.00005   -0.00904    1.49177
  3 O    -1.15947    0.00120   -0.56660
  4 O     1.15949    0.00122   -0.56662
  5 O     0.00003   -0.01771   -0.17405
  6 O     0.00002   -0.01583    0.36885
  7 Ru   -0.00002    0.00101   -0.12710
  8 Ru    0.00002   -0.02296    0.16014
  9 O    -0.78850    0.00291    0.06697
 10 O     0.78869    0.00285    0.06702
 11 O    -0.00050   -0.01330   -0.09082
 12 O     0.00012   -0.00341    0.04225
 13 Ru   -0.00056   -0.13712    0.04562
 14 Ru    0.00075    0.00283   -0.02347
 15 O    -0.01365    0.00190    0.01134
 16 O     0.01370    0.00213    0.01110
 17 O     0.00387   -0.02089    0.12115
 18 O     0.00175    0.00735   -0.01661
 19 Ru   -0.00204    0.02848    0.16340
 20 Ru   -0.01167    0.11808   -1.26049
 21 O    -0.18637    0.25613    0.23539
 22 O     0.18397    0.25602    0.23731
 23 O     0.00467   -0.01179   -0.20750
 24 O     0.00003   -0.00279    1.98493
 25 Ru   -0.00012    0.01754   -2.40901
 26 Ru   -0.00001    0.00074    1.51698
 27 O    -1.21557   -0.00307   -0.59296
 28 O     1.21563   -0.00307   -0.59296
 29 O     0.00008    0.00770   -0.25089
 30 O    -0.00002    0.00160    0.36129
 31 Ru    0.00005    0.01465   -0.15671
 32 Ru   -0.00029   -0.05330    0.18955
 33 O    -0.84910   -0.00244    0.01644
 34 O     0.84913   -0.00242    0.01638
 35 O    -0.00029   -0.01709   -0.13337
 36 O     0.00086   -0.03171   -0.02051
 37 Ru    0.00114    0.15391    0.02528
 38 Ru    0.00011   -0.00594   -0.01666
 39 O    -0.00593    0.00689    0.00143
 40 O     0.00582    0.00698    0.00094
 41 O    -0.00911    0.01787    0.07626
 42 O    -0.00027   -0.00923   -0.01757
 43 Ru   -0.01826   -0.00662    0.16549
 44 Ru    0.04483    0.00519    0.14121
 45 O    -0.18940   -0.29023    0.12537
 46 O     0.18644   -0.26967    0.15070
 47 O     0.02494    0.00816   -0.09905
 48 O     0.00002    0.02207    2.00289
 49 Ru   -0.00008   -0.01441   -2.39799
 50 Ru   -0.00003    0.00819    1.49285
 51 O    -1.21553    0.00189   -0.59237
 52 O     1.21555    0.00190   -0.59239
 53 O     0.00002    0.01067   -0.20782
 54 O     0.00000    0.01355    0.36935
 55 Ru    0.00012   -0.01404   -0.16878
 56 Ru   -0.00001    0.07067    0.17185
 57 O    -0.86420   -0.00361    0.04016
 58 O     0.86412   -0.00367    0.04017
 59 O    -0.00059    0.02439   -0.11325
 60 O     0.00067    0.04219   -0.05408
 61 Ru    0.00056   -0.02128    0.01455
 62 Ru    0.00113   -0.00843   -0.01402
 63 O    -0.01084    0.00178   -0.00273
 64 O     0.01054    0.00182   -0.00255
 65 O    -0.00010    0.00284    0.05030
 66 O     0.00209    0.02490   -0.01415
 67 Ru   -0.01526   -0.00989    0.08761
 68 Ru    0.00250   -0.09131    0.05970
 69 O     0.03634    0.00114   -0.03113
 70 O    -0.03499   -0.00075   -0.02382
 71 O     0.00244   -0.01103   -0.06495
 72 N    -0.05333    0.11968   -0.00680
 73 O     0.01349   -0.13817   -0.07826
 74 N     0.00294    0.00084    0.14534

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O     N               
                                  
          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      3.338201    3.353664   24.069859    ( 0.0000,  0.0000,  0.0000)
  73 O      2.738483    4.120472   24.965821    ( 0.0000,  0.0000,  0.0000)
  74 N      3.251429    3.305908   25.843206    ( 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  15:04:20  -3.31   +inf  -527.291515    3      1      
iter:   2  15:07:40  -3.67  -3.18  -527.722492    3      1      
iter:   3  15:10:58  -3.93  -2.30  -527.292585    2      1      
iter:   4  15:14:12  -4.44  -3.71  -527.292848    3      1      
iter:   5  15:17:22  -4.60  -3.96  -527.292775    2      1      
iter:   6  15:20:24  -4.91  -4.15  -527.292066    2      1      
iter:   7  15:23:25  -4.87  -4.31  -527.291518    2      1      
iter:   8  15:26:27  -5.40  -4.32  -527.293961    2      1      
iter:   9  15:29:29  -5.62  -3.76  -527.291555    2      1      
iter:  10  15:32:30  -5.83  -4.27  -527.291904    2      1      
iter:  11  15:35:32  -6.09  -4.28  -527.291955    2      1      
iter:  12  15:38:33  -6.29  -4.43  -527.292114    2      1      
iter:  13  15:41:34  -6.23  -4.70  -527.292113    2      1      
iter:  14  15:44:39  -6.40  -4.93  -527.292527    2      1      
iter:  15  15:48:00  -6.87  -4.37  -527.291738    2      1      
iter:  16  15:51:21  -7.07  -4.44  -527.292010    2      1      
iter:  17  15:54:39  -7.37  -4.80  -527.292000    2      1      
iter:  18  15:57:56  -7.54  -4.88  -527.292017    2      1      

Converged after 18 iterations.

Dipole moment: (-54.250819, -38.194581, 0.181080) |e|*Ang

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

Kinetic:       +325.349828
Potential:     -489.775417
External:        +0.000000
XC:            -378.493334
Entropy (-ST):   -1.857561
Local:          +16.555687
--------------------------
Free energy:   -528.220798
Extrapolated:  -527.292017

Fermi level: -5.67422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.68503    0.11711
  0   343     -5.67610    0.11216
  0   344     -5.66234    0.10452
  0   345     -5.65933    0.10285

  1   342     -5.79290    0.34052
  1   343     -5.70312    0.25412
  1   344     -5.68057    0.22927
  1   345     -5.64967    0.19509



Forces in eV/Ang:
  0 O     0.00003   -0.01834    2.00463
  1 Ru    0.00003   -0.00361   -2.37912
  2 Ru   -0.00005   -0.00904    1.49219
  3 O    -1.15952    0.00114   -0.56639
  4 O     1.15954    0.00116   -0.56640
  5 O     0.00003   -0.01769   -0.17388
  6 O     0.00002   -0.01582    0.36899
  7 Ru   -0.00002    0.00084   -0.12734
  8 Ru    0.00003   -0.02297    0.16008
  9 O    -0.78852    0.00286    0.06719
 10 O     0.78871    0.00280    0.06724
 11 O    -0.00051   -0.01330   -0.09088
 12 O     0.00012   -0.00344    0.04204
 13 Ru   -0.00056   -0.13715    0.04526
 14 Ru    0.00076    0.00286   -0.02362
 15 O    -0.01363    0.00185    0.01129
 16 O     0.01368    0.00209    0.01104
 17 O     0.00388   -0.02079    0.12112
 18 O     0.00181    0.00739   -0.01671
 19 Ru   -0.00195    0.02843    0.16164
 20 Ru   -0.01199    0.11806   -1.26016
 21 O    -0.18630    0.25605    0.23458
 22 O     0.18385    0.25613    0.23665
 23 O     0.00524   -0.01206   -0.20803
 24 O     0.00003   -0.00259    1.98454
 25 Ru   -0.00012    0.01783   -2.40873
 26 Ru   -0.00001    0.00097    1.51749
 27 O    -1.21562   -0.00299   -0.59274
 28 O     1.21569   -0.00300   -0.59275
 29 O     0.00008    0.00782   -0.25079
 30 O    -0.00002    0.00166    0.36126
 31 Ru    0.00005    0.01481   -0.15698
 32 Ru   -0.00029   -0.05315    0.18935
 33 O    -0.84913   -0.00238    0.01667
 34 O     0.84916   -0.00236    0.01661
 35 O    -0.00029   -0.01704   -0.13345
 36 O     0.00087   -0.03163   -0.02075
 37 Ru    0.00116    0.15392    0.02500
 38 Ru    0.00012   -0.00592   -0.01685
 39 O    -0.00593    0.00693    0.00142
 40 O     0.00580    0.00702    0.00091
 41 O    -0.00917    0.01772    0.07607
 42 O    -0.00021   -0.00926   -0.01766
 43 Ru   -0.01807   -0.00644    0.16329
 44 Ru    0.04496    0.00601    0.14282
 45 O    -0.18907   -0.29014    0.12343
 46 O     0.18574   -0.26948    0.14962
 47 O     0.02541    0.00855   -0.09949
 48 O     0.00002    0.02185    2.00252
 49 Ru   -0.00008   -0.01443   -2.39807
 50 Ru   -0.00003    0.00794    1.49335
 51 O    -1.21560    0.00188   -0.59217
 52 O     1.21562    0.00189   -0.59219
 53 O     0.00002    0.01055   -0.20772
 54 O     0.00000    0.01349    0.36932
 55 Ru    0.00012   -0.01405   -0.16914
 56 Ru   -0.00001    0.07053    0.17168
 57 O    -0.86423   -0.00361    0.04036
 58 O     0.86415   -0.00367    0.04037
 59 O    -0.00059    0.02436   -0.11335
 60 O     0.00068    0.04213   -0.05426
 61 Ru    0.00055   -0.02125    0.01407
 62 Ru    0.00113   -0.00849   -0.01422
 63 O    -0.01081    0.00178   -0.00278
 64 O     0.01051    0.00182   -0.00262
 65 O    -0.00011    0.00283    0.05003
 66 O     0.00211    0.02490   -0.01424
 67 Ru   -0.01528   -0.01003    0.08658
 68 Ru    0.00254   -0.09174    0.05971
 69 O     0.03619    0.00120   -0.03150
 70 O    -0.03493   -0.00089   -0.02406
 71 O     0.00254   -0.01118   -0.06527
 72 N    -0.03582    0.13074    0.01621
 73 O     0.03603   -0.12721   -0.11426
 74 N     0.05779   -0.05086    0.16832

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O     N               
                                  
          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      3.337709    3.348616   24.066357    ( 0.0000,  0.0000,  0.0000)
  73 O      2.727489    4.096487   24.974197    ( 0.0000,  0.0000,  0.0000)
  74 N      3.256659    3.285936   25.842325    ( 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  16:23:47  -2.58   +inf  -527.295051    3      1      
iter:   2  16:26:57  -3.26  -3.67  -527.319255    2      1      
iter:   3  16:30:06  -3.60  -3.00  -527.295886    2      1      
iter:   4  16:33:15  -3.80  -3.58  -527.296804    2      1      
iter:   5  16:36:24  -3.85  -3.94  -527.295778    3      1      
iter:   6  16:39:32  -4.05  -3.61  -527.295324    3      1      
iter:   7  16:42:37  -4.23  -3.52  -527.295015    3      1      
iter:   8  16:45:40  -4.85  -4.10  -527.297670    2      1      
iter:   9  16:48:43  -5.11  -3.67  -527.294534    2      1      
iter:  10  16:51:53  -5.39  -3.94  -527.295257    2      1      
iter:  11  16:55:15  -5.32  -4.26  -527.295385    2      1      
iter:  12  16:58:38  -5.85  -4.45  -527.295361    2      1      
iter:  13  17:02:00  -5.72  -4.61  -527.295266    2      1      
iter:  14  17:05:22  -6.24  -4.23  -527.295420    2      1      
iter:  15  17:08:43  -6.58  -4.62  -527.294459    2      1      
iter:  16  17:12:04  -6.57  -4.06  -527.295443    2      1      
iter:  17  17:15:26  -7.19  -4.70  -527.295347    2      1      
iter:  18  17:18:48  -7.37  -4.98  -527.295395    2      1      
iter:  19  17:22:09  -7.54  -4.97  -527.295341    2      1      

Converged after 19 iterations.

Dipole moment: (-54.253981, -38.196045, 0.187356) |e|*Ang

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

Kinetic:       +325.314969
Potential:     -489.756330
External:        +0.000000
XC:            -378.479710
Entropy (-ST):   -1.856895
Local:          +16.554177
--------------------------
Free energy:   -528.223789
Extrapolated:  -527.295341

Fermi level: -5.66876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67956    0.11711
  0   343     -5.67057    0.11212
  0   344     -5.65690    0.10453
  0   345     -5.65393    0.10289

  1   342     -5.78748    0.34055
  1   343     -5.69761    0.25406
  1   344     -5.67511    0.22928
  1   345     -5.64423    0.19510



Forces in eV/Ang:
  0 O     0.00003   -0.01833    2.00434
  1 Ru    0.00003   -0.00394   -2.37940
  2 Ru   -0.00005   -0.00904    1.49184
  3 O    -1.15951    0.00099   -0.56662
  4 O     1.15953    0.00102   -0.56663
  5 O     0.00003   -0.01769   -0.17423
  6 O     0.00002   -0.01583    0.36873
  7 Ru   -0.00001    0.00062   -0.12760
  8 Ru    0.00002   -0.02298    0.15972
  9 O    -0.78847    0.00282    0.06686
 10 O     0.78866    0.00276    0.06691
 11 O    -0.00051   -0.01329   -0.09089
 12 O     0.00012   -0.00345    0.04223
 13 Ru   -0.00061   -0.13728    0.04555
 14 Ru    0.00081    0.00285   -0.02323
 15 O    -0.01357    0.00182    0.01142
 16 O     0.01362    0.00205    0.01116
 17 O     0.00388   -0.02072    0.12098
 18 O     0.00184    0.00726   -0.01656
 19 Ru   -0.00191    0.02803    0.16140
 20 Ru   -0.01230    0.11886   -1.25622
 21 O    -0.18631    0.25604    0.23463
 22 O     0.18380    0.25610    0.23680
 23 O     0.00558   -0.01188   -0.20772
 24 O     0.00003   -0.00231    1.98411
 25 Ru   -0.00012    0.01816   -2.40900
 26 Ru   -0.00001    0.00132    1.51725
 27 O    -1.21561   -0.00283   -0.59297
 28 O     1.21567   -0.00284   -0.59298
 29 O     0.00008    0.00805   -0.25116
 30 O    -0.00002    0.00175    0.36083
 31 Ru    0.00005    0.01505   -0.15722
 32 Ru   -0.00030   -0.05296    0.18888
 33 O    -0.84907   -0.00233    0.01633
 34 O     0.84910   -0.00231    0.01628
 35 O    -0.00028   -0.01704   -0.13343
 36 O     0.00086   -0.03152   -0.02058
 37 Ru    0.00114    0.15406    0.02543
 38 Ru    0.00017   -0.00579   -0.01647
 39 O    -0.00589    0.00697    0.00151
 40 O     0.00577    0.00705    0.00099
 41 O    -0.00926    0.01743    0.07657
 42 O    -0.00019   -0.00904   -0.01727
 43 Ru   -0.01799   -0.00574    0.16376
 44 Ru    0.04505    0.00681    0.14599
 45 O    -0.18917   -0.29017    0.12323
 46 O     0.18556   -0.26918    0.14979
 47 O     0.02627    0.00837   -0.09959
 48 O     0.00003    0.02157    2.00208
 49 Ru   -0.00008   -0.01444   -2.39876
 50 Ru   -0.00003    0.00759    1.49310
 51 O    -1.21553    0.00187   -0.59238
 52 O     1.21555    0.00189   -0.59239
 53 O     0.00002    0.01031   -0.20809
 54 O     0.00001    0.01341    0.36889
 55 Ru    0.00013   -0.01406   -0.16949
 56 Ru   -0.00002    0.07034    0.17121
 57 O    -0.86418   -0.00362    0.03998
 58 O     0.86410   -0.00367    0.04000
 59 O    -0.00059    0.02435   -0.11333
 60 O     0.00068    0.04199   -0.05404
 61 Ru    0.00050   -0.02120    0.01445
 62 Ru    0.00118   -0.00863   -0.01380
 63 O    -0.01074    0.00178   -0.00271
 64 O     0.01046    0.00182   -0.00256
 65 O    -0.00013    0.00284    0.05039
 66 O     0.00215    0.02485   -0.01391
 67 Ru   -0.01525   -0.01040    0.08752
 68 Ru    0.00250   -0.09225    0.06004
 69 O     0.03625    0.00134   -0.03211
 70 O    -0.03506   -0.00080   -0.02442
 71 O     0.00265   -0.01120   -0.06524
 72 N    -0.06523    0.16335    0.09224
 73 O     0.00768   -0.13104   -0.13926
 74 N     0.08216   -0.09857    0.14909

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O     N               
                                  
          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      3.335853    3.345691   24.062277    ( 0.0000,  0.0000,  0.0000)
  73 O      2.718215    4.072038   24.981191    ( 0.0000,  0.0000,  0.0000)
  74 N      3.260436    3.268139   25.844009    ( 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  17:50:53  -2.60   +inf  -527.317762    3      1      
iter:   2  17:53:57  -3.18  -3.12  -527.677654    3      1      
iter:   3  17:56:59  -3.47  -2.25  -527.311155    3      1      
iter:   4  18:00:01  -3.74  -3.31  -527.302653    3      1      
iter:   5  18:03:09  -3.95  -3.47  -527.302326    3      1      
iter:   6  18:06:32  -4.19  -3.52  -527.297324    3      1      
iter:   7  18:09:53  -4.62  -3.93  -527.297647    3      1      
iter:   8  18:13:14  -4.48  -3.90  -527.297797    2      1      
iter:   9  18:16:36  -4.83  -3.90  -527.313231    2      1      
iter:  10  18:19:57  -4.76  -3.14  -527.298649    2      1      
iter:  11  18:23:18  -5.24  -4.12  -527.299003    2      1      
iter:  12  18:26:39  -5.55  -4.22  -527.299050    2      1      
iter:  13  18:29:59  -5.77  -4.16  -527.298083    2      1      
iter:  14  18:33:21  -5.62  -4.05  -527.298438    2      1      
iter:  15  18:36:41  -6.26  -4.37  -527.299885    2      1      
iter:  16  18:40:02  -6.24  -4.01  -527.298447    2      1      
iter:  17  18:43:24  -6.58  -4.46  -527.298715    2      1      
iter:  18  18:46:46  -6.85  -4.45  -527.298714    2      1      
iter:  19  18:50:03  -7.17  -4.78  -527.298630    2      1      
iter:  20  18:53:21  -7.27  -4.94  -527.298824    2      1      
iter:  21  18:56:34  -7.40  -4.79  -527.298885    2      1      
iter:  22  18:59:46  -7.54  -4.72  -527.298305    2      1      

Converged after 22 iterations.

Dipole moment: (-54.257206, -38.197864, 0.198757) |e|*Ang

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

Kinetic:       +325.393652
Potential:     -489.819776
External:        +0.000000
XC:            -378.497801
Entropy (-ST):   -1.855412
Local:          +16.553326
--------------------------
Free energy:   -528.226011
Extrapolated:  -527.298305

Fermi level: -5.65937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67040    0.11723
  0   343     -5.66177    0.11245
  0   344     -5.64711    0.10431
  0   345     -5.64405    0.10262

  1   342     -5.77839    0.34079
  1   343     -5.68762    0.25341
  1   344     -5.66579    0.22936
  1   345     -5.63420    0.19441



Forces in eV/Ang:
  0 O     0.00003   -0.01868    2.00153
  1 Ru    0.00003   -0.00345   -2.38366
  2 Ru   -0.00005   -0.00942    1.49342
  3 O    -1.15993    0.00116   -0.56718
  4 O     1.15995    0.00119   -0.56720
  5 O     0.00003   -0.01795   -0.17408
  6 O     0.00002   -0.01591    0.36768
  7 Ru   -0.00002    0.00098   -0.12932
  8 Ru    0.00002   -0.02318    0.15784
  9 O    -0.78859    0.00290    0.06600
 10 O     0.78878    0.00285    0.06605
 11 O    -0.00051   -0.01335   -0.09102
 12 O     0.00013   -0.00355    0.04134
 13 Ru   -0.00056   -0.13723    0.04316
 14 Ru    0.00077    0.00274   -0.02542
 15 O    -0.01357    0.00191    0.01042
 16 O     0.01359    0.00214    0.01017
 17 O     0.00376   -0.02056    0.11904
 18 O     0.00184    0.00704   -0.01574
 19 Ru   -0.00216    0.02820    0.15189
 20 Ru   -0.01151    0.11774   -1.25527
 21 O    -0.18563    0.25654    0.23269
 22 O     0.18314    0.25666    0.23493
 23 O     0.00606   -0.01205   -0.20721
 24 O     0.00003   -0.00276    1.98162
 25 Ru   -0.00012    0.01729   -2.41277
 26 Ru   -0.00001    0.00081    1.51857
 27 O    -1.21606   -0.00318   -0.59357
 28 O     1.21612   -0.00319   -0.59358
 29 O     0.00008    0.00769   -0.25089
 30 O    -0.00002    0.00163    0.36022
 31 Ru    0.00005    0.01443   -0.15884
 32 Ru   -0.00029   -0.05322    0.18721
 33 O    -0.84920   -0.00249    0.01554
 34 O     0.84922   -0.00247    0.01547
 35 O    -0.00029   -0.01711   -0.13355
 36 O     0.00087   -0.03174   -0.02143
 37 Ru    0.00121    0.15376    0.02312
 38 Ru    0.00012   -0.00603   -0.01868
 39 O    -0.00588    0.00680    0.00051
 40 O     0.00572    0.00689    0.00002
 41 O    -0.00923    0.01692    0.07372
 42 O    -0.00024   -0.00937   -0.01663
 43 Ru   -0.01855   -0.00673    0.15274
 44 Ru    0.04524    0.00833    0.14929
 45 O    -0.18869   -0.29046    0.12208
 46 O     0.18480   -0.26980    0.14886
 47 O     0.02686    0.00757   -0.09919
 48 O     0.00003    0.02235    1.99948
 49 Ru   -0.00008   -0.01405   -2.40181
 50 Ru   -0.00003    0.00850    1.49452
 51 O    -1.21603    0.00203   -0.59299
 52 O     1.21605    0.00205   -0.59301
 53 O     0.00002    0.01093   -0.20789
 54 O     0.00000    0.01360    0.36809
 55 Ru    0.00012   -0.01380   -0.17100
 56 Ru   -0.00002    0.07083    0.16950
 57 O    -0.86432   -0.00355    0.03922
 58 O     0.86424   -0.00360    0.03923
 59 O    -0.00059    0.02446   -0.11344
 60 O     0.00070    0.04225   -0.05502
 61 Ru    0.00050   -0.02084    0.01212
 62 Ru    0.00114   -0.00827   -0.01601
 63 O    -0.01067    0.00184   -0.00372
 64 O     0.01037    0.00187   -0.00355
 65 O    -0.00010    0.00295    0.04826
 66 O     0.00214    0.02540   -0.01304
 67 Ru   -0.01539   -0.00951    0.07505
 68 Ru    0.00269   -0.09198    0.06168
 69 O     0.03669    0.00125   -0.03411
 70 O    -0.03558   -0.00082   -0.02636
 71 O     0.00268   -0.01040   -0.06605
 72 N    -0.03167    0.09860    0.12889
 73 O    -0.06408   -0.00041   -0.13179
 74 N     0.11618   -0.13476    0.11815

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O     N               
                                  
          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      3.333521    3.346014   24.059973    ( 0.0000,  0.0000,  0.0000)
  73 O      2.715386    4.060347   24.982171    ( 0.0000,  0.0000,  0.0000)
  74 N      3.261244    3.260758   25.848546    ( 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  19:35:27  -3.09   +inf  -528.137845    3      1      
iter:   2  19:38:49  -1.88  -2.14  -567.983948    4      1      
iter:   3  19:42:10  -2.31  -1.33  -527.956845    4      1      
iter:   4  19:45:32  -2.82  -2.19  -527.328864    3      1      
iter:   5  19:48:53  -3.28  -2.87  -527.319062    3      1      
iter:   6  19:52:14  -3.71  -3.12  -527.317872    3      1      
iter:   7  19:55:36  -4.38  -3.33  -527.308904    3      1      
iter:   8  19:58:58  -4.34  -3.51  -527.299427    3      1      
iter:   9  20:02:16  -4.88  -3.36  -527.300648    3      1      
iter:  10  20:05:30  -5.06  -3.74  -527.300631    3      1      
iter:  11  20:08:43  -5.13  -3.87  -527.299397    2      1      
iter:  12  20:11:57  -5.55  -3.70  -527.300439    2      1      
iter:  13  20:15:08  -5.58  -4.09  -527.302027    2      1      
iter:  14  20:18:16  -6.03  -3.86  -527.300232    2      1      
iter:  15  20:21:18  -5.85  -4.14  -527.301014    2      1      
iter:  16  20:24:22  -6.03  -4.15  -527.301228    2      1      
iter:  17  20:27:43  -6.34  -4.10  -527.300753    2      1      
iter:  18  20:31:06  -6.64  -4.37  -527.300321    2      1      
iter:  19  20:34:25  -7.09  -4.76  -527.300506    2      1      
iter:  20  20:37:43  -7.31  -4.65  -527.300130    2      1      
iter:  21  20:41:01  -7.58  -4.69  -527.300327    2      1      

Converged after 21 iterations.

Dipole moment: (-54.258411, -38.199376, 0.202801) |e|*Ang

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

Kinetic:       +325.409295
Potential:     -489.833562
External:        +0.000000
XC:            -378.503283
Entropy (-ST):   -1.852345
Local:          +16.553396
--------------------------
Free energy:   -528.226499
Extrapolated:  -527.300327

Fermi level: -5.65488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66592    0.11724
  0   343     -5.65699    0.11228
  0   344     -5.64297    0.10450
  0   345     -5.64003    0.10287

  1   342     -5.77367    0.34061
  1   343     -5.68392    0.25426
  1   344     -5.66136    0.22941
  1   345     -5.63034    0.19509



Forces in eV/Ang:
  0 O     0.00003   -0.01834    2.00476
  1 Ru    0.00003   -0.00403   -2.37814
  2 Ru   -0.00005   -0.00903    1.49209
  3 O    -1.15936    0.00095   -0.56687
  4 O     1.15938    0.00098   -0.56689
  5 O     0.00003   -0.01773   -0.17404
  6 O     0.00001   -0.01582    0.36926
  7 Ru   -0.00002    0.00057   -0.12651
  8 Ru    0.00002   -0.02300    0.16081
  9 O    -0.78869    0.00281    0.06717
 10 O     0.78888    0.00275    0.06722
 11 O    -0.00050   -0.01332   -0.09051
 12 O     0.00014   -0.00344    0.04181
 13 Ru   -0.00057   -0.13758    0.04534
 14 Ru    0.00077    0.00281   -0.02436
 15 O    -0.01378    0.00180    0.01070
 16 O     0.01381    0.00204    0.01045
 17 O     0.00346   -0.02032    0.11977
 18 O     0.00185    0.00710   -0.01604
 19 Ru   -0.00241    0.02753    0.15984
 20 Ru   -0.00988    0.11577   -1.25823
 21 O    -0.18631    0.25597    0.23560
 22 O     0.18385    0.25610    0.23786
 23 O     0.00617   -0.01168   -0.20253
 24 O     0.00003   -0.00220    1.98455
 25 Ru   -0.00012    0.01827   -2.40774
 26 Ru   -0.00001    0.00142    1.51752
 27 O    -1.21545   -0.00279   -0.59323
 28 O     1.21552   -0.00279   -0.59324
 29 O     0.00008    0.00813   -0.25095
 30 O    -0.00002    0.00177    0.36126
 31 Ru    0.00006    0.01507   -0.15609
 32 Ru   -0.00028   -0.05291    0.18986
 33 O    -0.84932   -0.00232    0.01665
 34 O     0.84934   -0.00230    0.01659
 35 O    -0.00029   -0.01704   -0.13310
 36 O     0.00085   -0.03166   -0.02064
 37 Ru    0.00125    0.15406    0.02512
 38 Ru    0.00013   -0.00586   -0.01770
 39 O    -0.00608    0.00698    0.00084
 40 O     0.00591    0.00707    0.00035
 41 O    -0.00911    0.01651    0.07403
 42 O    -0.00019   -0.00884   -0.01685
 43 Ru   -0.01943   -0.00668    0.15992
 44 Ru    0.04531    0.01018    0.14601
 45 O    -0.18923   -0.28929    0.12589
 46 O     0.18509   -0.26920    0.15281
 47 O     0.02655    0.00798   -0.09351
 48 O     0.00003    0.02148    2.00254
 49 Ru   -0.00008   -0.01445   -2.39761
 50 Ru   -0.00004    0.00748    1.49339
 51 O    -1.21537    0.00186   -0.59259
 52 O     1.21539    0.00187   -0.59261
 53 O     0.00002    0.01027   -0.20796
 54 O     0.00001    0.01338    0.36934
 55 Ru    0.00011   -0.01403   -0.16842
 56 Ru   -0.00002    0.07033    0.17233
 57 O    -0.86441   -0.00362    0.04024
 58 O     0.86434   -0.00367    0.04025
 59 O    -0.00059    0.02437   -0.11295
 60 O     0.00070    0.04209   -0.05449
 61 Ru    0.00047   -0.02076    0.01412
 62 Ru    0.00114   -0.00853   -0.01491
 63 O    -0.01094    0.00179   -0.00340
 64 O     0.01064    0.00181   -0.00323
 65 O    -0.00010    0.00296    0.04952
 66 O     0.00214    0.02486   -0.01325
 67 Ru   -0.01538   -0.00897    0.08505
 68 Ru    0.00277   -0.09208    0.06022
 69 O     0.03597    0.00074   -0.03069
 70 O    -0.03497   -0.00126   -0.02297
 71 O     0.00264   -0.01127   -0.06256
 72 N     0.02127    0.00813    0.13953
 73 O    -0.12845    0.09838   -0.06905
 74 N     0.09798   -0.09913    0.01057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O     N               
                                  
          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      3.328551    3.345160   24.055465    ( 0.0000,  0.0000,  0.0000)
  73 O      2.708284    4.035595   24.984068    ( 0.0000,  0.0000,  0.0000)
  74 N      3.262434    3.244042   25.858594    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:49:04  -2.53   +inf  -527.322368    3      1      
iter:   2  20:52:27  -3.07  -3.17  -527.305862    3      1      
iter:   3  20:55:48  -3.31  -3.06  -527.804319    3      1      
iter:   4  20:59:09  -3.40  -2.26  -527.309987    2      1      
iter:   5  21:02:30  -3.78  -3.00  -527.303298    3      1      
iter:   6  21:05:52  -4.16  -3.58  -527.301039    2      1      
iter:   7  21:09:14  -4.07  -3.75  -527.297845    3      1      
iter:   8  21:12:33  -4.36  -3.79  -527.299794    3      1      
iter:   9  21:15:48  -4.62  -3.87  -527.299083    2      1      
iter:  10  21:19:02  -4.85  -4.13  -527.301612    2      1      
iter:  11  21:22:17  -5.18  -3.81  -527.299671    2      1      
iter:  12  21:25:33  -5.44  -4.09  -527.300260    3      1      
iter:  13  21:28:48  -5.56  -3.98  -527.300486    3      1      
iter:  14  21:32:03  -5.68  -4.04  -527.299619    2      1      
iter:  15  21:35:17  -5.82  -4.39  -527.299292    2      1      
iter:  16  21:38:24  -6.28  -4.34  -527.300073    2      1      
iter:  17  21:41:30  -6.61  -4.36  -527.299524    2      1      
iter:  18  21:44:32  -6.91  -4.67  -527.299743    2      1      
iter:  19  21:47:33  -7.11  -4.51  -527.299795    2      1      
iter:  20  21:50:44  -7.24  -4.50  -527.299654    2      1      
iter:  21  21:54:06  -7.31  -4.83  -527.299615    2      1      
iter:  22  21:57:28  -7.40  -4.92  -527.299880    2      1      

Converged after 22 iterations.

Dipole moment: (-54.261090, -38.201783, 0.209453) |e|*Ang

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

Kinetic:       +325.395932
Potential:     -489.843261
External:        +0.000000
XC:            -378.480296
Entropy (-ST):   -1.848385
Local:          +16.551938
--------------------------
Free energy:   -528.224072
Extrapolated:  -527.299880

Fermi level: -5.64854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65970    0.11730
  0   343     -5.65069    0.11230
  0   344     -5.63698    0.10470
  0   345     -5.63406    0.10308

  1   342     -5.76735    0.34062
  1   343     -5.67797    0.25469
  1   344     -5.65508    0.22949
  1   345     -5.62448    0.19562



Forces in eV/Ang:
  0 O     0.00003   -0.01872    2.00524
  1 Ru    0.00002   -0.00411   -2.37579
  2 Ru   -0.00005   -0.00947    1.49125
  3 O    -1.15899    0.00087   -0.56634
  4 O     1.15902    0.00090   -0.56635
  5 O     0.00003   -0.01807   -0.17422
  6 O     0.00001   -0.01596    0.36964
  7 Ru   -0.00001    0.00049   -0.12652
  8 Ru    0.00002   -0.02321    0.16122
  9 O    -0.78836    0.00278    0.06734
 10 O     0.78853    0.00273    0.06739
 11 O    -0.00050   -0.01331   -0.09074
 12 O     0.00016   -0.00343    0.04212
 13 Ru   -0.00060   -0.13790    0.04691
 14 Ru    0.00078    0.00270   -0.02217
 15 O    -0.01380    0.00180    0.01183
 16 O     0.01381    0.00203    0.01159
 17 O     0.00308   -0.01975    0.12146
 18 O     0.00182    0.00686   -0.01664
 19 Ru   -0.00244    0.02651    0.16266
 20 Ru   -0.00813    0.11231   -1.26326
 21 O    -0.18603    0.25560    0.23607
 22 O     0.18349    0.25587    0.23873
 23 O     0.00810   -0.01111   -0.19873
 24 O     0.00003   -0.00208    1.98508
 25 Ru   -0.00012    0.01798   -2.40497
 26 Ru   -0.00001    0.00155    1.51657
 27 O    -1.21516   -0.00296   -0.59274
 28 O     1.21522   -0.00297   -0.59275
 29 O     0.00007    0.00828   -0.25108
 30 O    -0.00002    0.00182    0.36183
 31 Ru    0.00007    0.01490   -0.15599
 32 Ru   -0.00027   -0.05287    0.19032
 33 O    -0.84902   -0.00238    0.01694
 34 O     0.84902   -0.00236    0.01687
 35 O    -0.00030   -0.01701   -0.13337
 36 O     0.00085   -0.03170   -0.02001
 37 Ru    0.00131    0.15393    0.02642
 38 Ru    0.00015   -0.00577   -0.01553
 39 O    -0.00602    0.00696    0.00217
 40 O     0.00581    0.00704    0.00172
 41 O    -0.00884    0.01576    0.07384
 42 O    -0.00017   -0.00842   -0.01738
 43 Ru   -0.01968   -0.00746    0.16071
 44 Ru    0.04457    0.01323    0.14603
 45 O    -0.18915   -0.28828    0.12736
 46 O     0.18419   -0.26927    0.15687
 47 O     0.02746    0.00762   -0.08720
 48 O     0.00003    0.02175    2.00302
 49 Ru   -0.00008   -0.01408   -2.39497
 50 Ru   -0.00004    0.00780    1.49256
 51 O    -1.21505    0.00213   -0.59207
 52 O     1.21507    0.00213   -0.59209
 53 O     0.00002    0.01048   -0.20822
 54 O     0.00001    0.01349    0.36963
 55 Ru    0.00011   -0.01379   -0.16833
 56 Ru   -0.00003    0.07051    0.17277
 57 O    -0.86408   -0.00354    0.04050
 58 O     0.86403   -0.00358    0.04053
 59 O    -0.00059    0.02433   -0.11321
 60 O     0.00075    0.04210   -0.05445
 61 Ru    0.00039   -0.02016    0.01580
 62 Ru    0.00113   -0.00851   -0.01270
 63 O    -0.01089    0.00182   -0.00206
 64 O     0.01059    0.00182   -0.00188
 65 O    -0.00007    0.00282    0.05145
 66 O     0.00208    0.02476   -0.01375
 67 Ru   -0.01488   -0.00711    0.08841
 68 Ru    0.00282   -0.09195    0.05827
 69 O     0.03583    0.00027   -0.02935
 70 O    -0.03515   -0.00173   -0.02140
 71 O     0.00276   -0.01175   -0.06112
 72 N     0.12417   -0.13470    0.16146
 73 O    -0.20772    0.18040    0.09461
 74 N     0.13383   -0.06070   -0.22162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O     N               
                                  
          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      3.324872    3.342850   24.052957    ( 0.0000,  0.0000,  0.0000)
  73 O      2.700331    4.013394   24.986878    ( 0.0000,  0.0000,  0.0000)
  74 N      3.264742    3.227659   25.865255    ( 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  22:28:33  -2.66   +inf  -527.568342    3      1      
iter:   2  22:31:54  -2.21  -2.30  -545.403775    3      1      
iter:   3  22:35:15  -2.53  -1.50  -527.461110    4      1      
iter:   4  22:38:29  -3.13  -2.53  -527.339344    3      1      
iter:   5  22:41:42  -3.60  -2.84  -527.315469    3      1      
iter:   6  22:44:55  -3.91  -3.09  -527.298783    3      1      
iter:   7  22:48:03  -4.44  -3.36  -527.302214    3      1      
iter:   8  22:51:05  -4.41  -3.55  -527.296170    3      1      
iter:   9  22:54:11  -4.49  -3.96  -527.295058    2      1      
iter:  10  22:57:13  -4.67  -3.91  -527.298405    3      1      
iter:  11  23:00:14  -4.87  -3.67  -527.297000    2      1      
iter:  12  23:03:16  -5.04  -3.87  -527.295031    3      1      
iter:  13  23:06:18  -5.45  -3.67  -527.297041    2      1      
iter:  14  23:09:21  -5.73  -4.10  -527.296756    2      1      
iter:  15  23:12:22  -5.82  -4.28  -527.296332    2      1      
iter:  16  23:15:31  -5.88  -4.41  -527.297152    2      1      
iter:  17  23:18:55  -6.01  -4.15  -527.296317    2      1      
iter:  18  23:22:17  -6.21  -4.42  -527.295501    2      1      
iter:  19  23:25:41  -6.46  -3.96  -527.296407    2      1      
iter:  20  23:29:00  -6.58  -4.60  -527.296078    2      1      
iter:  21  23:32:19  -6.60  -4.68  -527.295979    2      1      
iter:  22  23:35:37  -6.77  -4.67  -527.296216    2      1      
iter:  23  23:38:56  -7.11  -4.75  -527.296062    2      1      
iter:  24  23:42:15  -7.34  -4.88  -527.295921    2      1      
iter:  25  23:45:34  -7.29  -4.50  -527.296390    2      1      
iter:  26  23:48:52  -7.47  -4.57  -527.296207    2      1      

Converged after 26 iterations.

Dipole moment: (-54.263520, -38.203881, 0.213386) |e|*Ang

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

Kinetic:       +325.308432
Potential:     -489.783277
External:        +0.000000
XC:            -378.448700
Entropy (-ST):   -1.847357
Local:          +16.551016
--------------------------
Free energy:   -528.219885
Extrapolated:  -527.296207

Fermi level: -5.64547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65699    0.11750
  0   343     -5.64807    0.11256
  0   344     -5.63359    0.10452
  0   345     -5.63075    0.10295

  1   342     -5.76448    0.34078
  1   343     -5.67453    0.25429
  1   344     -5.65210    0.22959
  1   345     -5.62102    0.19519



Forces in eV/Ang:
  0 O     0.00003   -0.01868    2.00314
  1 Ru    0.00002   -0.00477   -2.37770
  2 Ru   -0.00005   -0.00943    1.49222
  3 O    -1.15904    0.00063   -0.56687
  4 O     1.15907    0.00065   -0.56688
  5 O     0.00003   -0.01802   -0.17376
  6 O     0.00001   -0.01593    0.37011
  7 Ru   -0.00001   -0.00001   -0.12695
  8 Ru    0.00002   -0.02323    0.16050
  9 O    -0.78838    0.00262    0.06717
 10 O     0.78855    0.00257    0.06722
 11 O    -0.00050   -0.01330   -0.09059
 12 O     0.00017   -0.00345    0.04144
 13 Ru   -0.00062   -0.13864    0.04578
 14 Ru    0.00077    0.00275   -0.02336
 15 O    -0.01387    0.00168    0.01124
 16 O     0.01387    0.00191    0.01099
 17 O     0.00278   -0.01941    0.11973
 18 O     0.00182    0.00673   -0.01603
 19 Ru   -0.00277    0.02520    0.15535
 20 Ru   -0.00646    0.10971   -1.26450
 21 O    -0.18554    0.25584    0.23515
 22 O     0.18307    0.25603    0.23780
 23 O     0.00827   -0.01121   -0.19839
 24 O     0.00003   -0.00152    1.98278
 25 Ru   -0.00012    0.01871   -2.40686
 26 Ru   -0.00001    0.00217    1.51775
 27 O    -1.21516   -0.00263   -0.59325
 28 O     1.21522   -0.00264   -0.59325
 29 O     0.00007    0.00865   -0.25072
 30 O    -0.00002    0.00199    0.36190
 31 Ru    0.00007    0.01540   -0.15642
 32 Ru   -0.00026   -0.05243    0.18940
 33 O    -0.84903   -0.00219    0.01678
 34 O     0.84903   -0.00218    0.01671
 35 O    -0.00030   -0.01689   -0.13322
 36 O     0.00085   -0.03165   -0.02057
 37 Ru    0.00136    0.15451    0.02510
 38 Ru    0.00016   -0.00543   -0.01651
 39 O    -0.00605    0.00709    0.00158
 40 O     0.00582    0.00717    0.00112
 41 O    -0.00880    0.01536    0.07150
 42 O    -0.00012   -0.00795   -0.01674
 43 Ru   -0.02053   -0.00742    0.15060
 44 Ru    0.04458    0.01643    0.14661
 45 O    -0.18858   -0.28823    0.12687
 46 O     0.18310   -0.26967    0.15666
 47 O     0.02734    0.00776   -0.08659
 48 O     0.00003    0.02115    2.00077
 49 Ru   -0.00008   -0.01416   -2.39767
 50 Ru   -0.00004    0.00711    1.49368
 51 O    -1.21500    0.00206   -0.59255
 52 O     1.21503    0.00207   -0.59256
 53 O     0.00002    0.01003   -0.20784
 54 O     0.00001    0.01329    0.36976
 55 Ru    0.00010   -0.01379   -0.16892
 56 Ru   -0.00004    0.07009    0.17188
 57 O    -0.86411   -0.00356    0.04028
 58 O     0.86406   -0.00359    0.04031
 59 O    -0.00060    0.02421   -0.11304
 60 O     0.00076    0.04207   -0.05536
 61 Ru    0.00034   -0.01992    0.01460
 62 Ru    0.00112   -0.00892   -0.01372
 63 O    -0.01096    0.00184   -0.00262
 64 O     0.01066    0.00183   -0.00245
 65 O    -0.00007    0.00265    0.05014
 66 O     0.00210    0.02448   -0.01294
 67 Ru   -0.01476   -0.00585    0.08099
 68 Ru    0.00287   -0.09246    0.05918
 69 O     0.03605    0.00006   -0.03049
 70 O    -0.03552   -0.00189   -0.02258
 71 O     0.00277   -0.01197   -0.06242
 72 N     0.16933   -0.20202    0.21016
 73 O    -0.29770    0.24869    0.21996
 74 N     0.11319   -0.00719   -0.34710

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.322282    3.338601   24.053313    ( 0.0000,  0.0000,  0.0000)
  73 O      2.690436    3.993734   24.991204    ( 0.0000,  0.0000,  0.0000)
  74 N      3.267883    3.210547   25.867869    ( 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  23:56:51  -2.76   +inf  -527.297472    3      1      
iter:   2  00:00:05  -3.28  -2.99  -527.942818    3      1      
iter:   3  00:03:20  -3.44  -2.21  -527.318851    2      1      
iter:   4  00:06:34  -3.84  -2.76  -527.304246    3      1      
iter:   5  00:09:44  -4.13  -3.19  -527.298607    3      1      
iter:   6  00:12:51  -4.35  -3.79  -527.297422    2      1      
iter:   7  00:15:56  -4.68  -3.88  -527.295407    2      1      
iter:   8  00:18:58  -4.65  -3.99  -527.294876    2      1      
iter:   9  00:22:00  -4.98  -4.05  -527.297101    3      1      
iter:  10  00:25:03  -5.16  -3.80  -527.294817    2      1      
iter:  11  00:28:21  -5.47  -3.98  -527.295200    2      1      
iter:  12  00:31:42  -5.78  -4.08  -527.295815    2      1      
iter:  13  00:35:03  -6.01  -4.39  -527.295622    2      1      
iter:  14  00:38:25  -6.05  -4.48  -527.295709    2      1      
iter:  15  00:41:45  -6.10  -4.62  -527.296439    2      1      
iter:  16  00:45:07  -6.56  -4.19  -527.295331    2      1      
iter:  17  00:48:28  -6.65  -4.24  -527.295641    2      1      
iter:  18  00:51:49  -6.79  -4.49  -527.295760    2      1      
iter:  19  00:55:11  -6.79  -4.74  -527.295596    2      1      
iter:  20  00:58:31  -6.73  -4.93  -527.295557    2      1      
iter:  21  01:01:51  -6.92  -5.03  -527.295709    2      1      
iter:  22  01:05:09  -7.30  -4.86  -527.295426    2      1      
iter:  23  01:08:27  -7.52  -4.69  -527.295605    2      1      

Converged after 23 iterations.

Dipole moment: (-54.265731, -38.204540, 0.211538) |e|*Ang

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

Kinetic:       +325.211920
Potential:     -489.725101
External:        +0.000000
XC:            -378.410863
Entropy (-ST):   -1.847334
Local:          +16.552105
--------------------------
Free energy:   -528.219272
Extrapolated:  -527.295605

Fermi level: -5.64688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65836    0.11748
  0   343     -5.64959    0.11262
  0   344     -5.63493    0.10448
  0   345     -5.63199    0.10285

  1   342     -5.76583    0.34074
  1   343     -5.67600    0.25435
  1   344     -5.65349    0.22956
  1   345     -5.62234    0.19509



Forces in eV/Ang:
  0 O     0.00003   -0.01829    2.00414
  1 Ru    0.00002   -0.00382   -2.37638
  2 Ru   -0.00005   -0.00897    1.49306
  3 O    -1.15934    0.00100   -0.56628
  4 O     1.15937    0.00102   -0.56629
  5 O     0.00003   -0.01773   -0.17391
  6 O     0.00001   -0.01579    0.36965
  7 Ru   -0.00001    0.00068   -0.12669
  8 Ru    0.00003   -0.02300    0.16089
  9 O    -0.78853    0.00282    0.06748
 10 O     0.78870    0.00277    0.06753
 11 O    -0.00050   -0.01328   -0.09048
 12 O     0.00017   -0.00338    0.04151
 13 Ru   -0.00064   -0.13787    0.04557
 14 Ru    0.00077    0.00289   -0.02358
 15 O    -0.01390    0.00184    0.01109
 16 O     0.01389    0.00207    0.01083
 17 O     0.00266   -0.01925    0.11961
 18 O     0.00185    0.00678   -0.01586
 19 Ru   -0.00297    0.02561    0.15307
 20 Ru   -0.00567    0.10964   -1.26369
 21 O    -0.18541    0.25628    0.23472
 22 O     0.18293    0.25643    0.23736
 23 O     0.00833   -0.01128   -0.19871
 24 O     0.00003   -0.00234    1.98394
 25 Ru   -0.00012    0.01823   -2.40612
 26 Ru   -0.00001    0.00125    1.51847
 27 O    -1.21543   -0.00283   -0.59262
 28 O     1.21550   -0.00283   -0.59263
 29 O     0.00008    0.00804   -0.25075
 30 O    -0.00002    0.00173    0.36170
 31 Ru    0.00008    0.01502   -0.15630
 32 Ru   -0.00026   -0.05298    0.18990
 33 O    -0.84919   -0.00231    0.01700
 34 O     0.84919   -0.00230    0.01693
 35 O    -0.00030   -0.01703   -0.13312
 36 O     0.00085   -0.03182   -0.02051
 37 Ru    0.00139    0.15380    0.02487
 38 Ru    0.00017   -0.00591   -0.01695
 39 O    -0.00610    0.00697    0.00142
 40 O     0.00586    0.00705    0.00094
 41 O    -0.00882    0.01501    0.07137
 42 O    -0.00005   -0.00846   -0.01655
 43 Ru   -0.02120   -0.00802    0.14733
 44 Ru    0.04484    0.01680    0.14630
 45 O    -0.18852   -0.28844    0.12643
 46 O     0.18268   -0.26994    0.15604
 47 O     0.02717    0.00710   -0.08789
 48 O     0.00003    0.02157    2.00200
 49 Ru   -0.00008   -0.01462   -2.39574
 50 Ru   -0.00004    0.00760    1.49427
 51 O    -1.21535    0.00186   -0.59201
 52 O     1.21538    0.00186   -0.59203
 53 O     0.00002    0.01035   -0.20783
 54 O     0.00001    0.01340    0.36985
 55 Ru    0.00010   -0.01408   -0.16859
 56 Ru   -0.00004    0.07041    0.17255
 57 O    -0.86425   -0.00365    0.04061
 58 O     0.86420   -0.00367    0.04064
 59 O    -0.00060    0.02433   -0.11288
 60 O     0.00077    0.04216   -0.05528
 61 Ru    0.00033   -0.02000    0.01433
 62 Ru    0.00112   -0.00857   -0.01411
 63 O    -0.01094    0.00178   -0.00279
 64 O     0.01065    0.00176   -0.00262
 65 O    -0.00007    0.00281    0.04987
 66 O     0.00213    0.02491   -0.01272
 67 Ru   -0.01480   -0.00567    0.07719
 68 Ru    0.00291   -0.09220    0.05866
 69 O     0.03617    0.00006   -0.03143
 70 O    -0.03575   -0.00191   -0.02356
 71 O     0.00282   -0.01128   -0.06368
 72 N     0.19824   -0.20529    0.23118
 73 O    -0.33213    0.16362    0.24926
 74 N     0.10912    0.08593   -0.43555

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.320622    3.333343   24.055156    ( 0.0000,  0.0000,  0.0000)
  73 O      2.679493    3.973869   24.996174    ( 0.0000,  0.0000,  0.0000)
  74 N      3.271649    3.193875   25.867652    ( 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  01:17:54  -2.75   +inf  -527.298491    3      1      
iter:   2  01:21:10  -3.36  -3.08  -527.593822    3      1      
iter:   3  01:24:20  -3.59  -2.38  -527.311054    3      1      
iter:   4  01:27:23  -3.82  -2.83  -527.309414    3      1      
iter:   5  01:30:27  -4.07  -3.13  -527.298403    3      1      
iter:   6  01:33:30  -4.32  -3.94  -527.296709    2      1      
iter:   7  01:36:35  -4.52  -3.99  -527.295967    2      1      
iter:   8  01:39:54  -4.84  -4.01  -527.296819    2      1      
iter:   9  01:43:18  -5.08  -4.24  -527.295614    2      1      
iter:  10  01:46:41  -5.55  -3.84  -527.297365    2      1      
iter:  11  01:50:04  -5.76  -4.24  -527.296688    2      1      
iter:  12  01:53:26  -5.90  -4.15  -527.296897    3      1      
iter:  13  01:56:50  -6.01  -4.17  -527.297007    2      1      
iter:  14  02:00:14  -6.32  -4.62  -527.297205    2      1      
iter:  15  02:03:38  -6.70  -4.60  -527.296555    2      1      
iter:  16  02:07:01  -6.93  -4.30  -527.297053    2      1      
iter:  17  02:10:24  -6.96  -4.71  -527.296816    2      1      
iter:  18  02:13:45  -7.32  -4.65  -527.296810    2      1      
iter:  19  02:17:05  -7.37  -4.83  -527.296806    2      1      
iter:  20  02:20:24  -7.37  -5.07  -527.296899    2      1      
iter:  21  02:23:41  -7.51  -4.90  -527.296629    2      1      

Converged after 21 iterations.

Dipole moment: (-54.268017, -38.205742, 0.210495) |e|*Ang

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

Kinetic:       +325.193659
Potential:     -489.717223
External:        +0.000000
XC:            -378.403323
Entropy (-ST):   -1.848136
Local:          +16.554326
--------------------------
Free energy:   -528.220697
Extrapolated:  -527.296629

Fermi level: -5.64840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65990    0.11749
  0   343     -5.65122    0.11268
  0   344     -5.63634    0.10442
  0   345     -5.63342    0.10281

  1   342     -5.76754    0.34089
  1   343     -5.67712    0.25392
  1   344     -5.65504    0.22960
  1   345     -5.62362    0.19483



Forces in eV/Ang:
  0 O     0.00003   -0.01837    2.00290
  1 Ru    0.00002   -0.00412   -2.37973
  2 Ru   -0.00005   -0.00907    1.49271
  3 O    -1.15967    0.00085   -0.56691
  4 O     1.15970    0.00087   -0.56692
  5 O     0.00003   -0.01778   -0.17401
  6 O     0.00001   -0.01581    0.36898
  7 Ru   -0.00001    0.00050   -0.12764
  8 Ru    0.00003   -0.02304    0.15966
  9 O    -0.78850    0.00277    0.06670
 10 O     0.78867    0.00271    0.06674
 11 O    -0.00050   -0.01329   -0.09069
 12 O     0.00016   -0.00342    0.04143
 13 Ru   -0.00064   -0.13824    0.04475
 14 Ru    0.00076    0.00286   -0.02432
 15 O    -0.01376    0.00180    0.01099
 16 O     0.01375    0.00203    0.01073
 17 O     0.00267   -0.01917    0.11879
 18 O     0.00184    0.00677   -0.01544
 19 Ru   -0.00309    0.02536    0.15112
 20 Ru   -0.00557    0.11028   -1.26006
 21 O    -0.18528    0.25646    0.23422
 22 O     0.18280    0.25654    0.23687
 23 O     0.00852   -0.01148   -0.19912
 24 O     0.00003   -0.00208    1.98264
 25 Ru   -0.00012    0.01841   -2.40930
 26 Ru   -0.00001    0.00154    1.51814
 27 O    -1.21578   -0.00273   -0.59326
 28 O     1.21584   -0.00274   -0.59326
 29 O     0.00008    0.00827   -0.25093
 30 O    -0.00002    0.00182    0.36090
 31 Ru    0.00008    0.01514   -0.15720
 32 Ru   -0.00027   -0.05281    0.18861
 33 O    -0.84915   -0.00228    0.01625
 34 O     0.84914   -0.00226    0.01618
 35 O    -0.00030   -0.01700   -0.13334
 36 O     0.00086   -0.03172   -0.02084
 37 Ru    0.00141    0.15415    0.02421
 38 Ru    0.00016   -0.00579   -0.01757
 39 O    -0.00595    0.00701    0.00128
 40 O     0.00571    0.00709    0.00080
 41 O    -0.00884    0.01501    0.07159
 42 O    -0.00005   -0.00828   -0.01616
 43 Ru   -0.02158   -0.00775    0.14485
 44 Ru    0.04505    0.01735    0.14818
 45 O    -0.18840   -0.28843    0.12552
 46 O     0.18247   -0.26987    0.15515
 47 O     0.02729    0.00707   -0.08906
 48 O     0.00003    0.02140    2.00066
 49 Ru   -0.00008   -0.01449   -2.39927
 50 Ru   -0.00004    0.00741    1.49399
 51 O    -1.21565    0.00191   -0.59259
 52 O     1.21568    0.00192   -0.59260
 53 O     0.00002    0.01019   -0.20800
 54 O     0.00001    0.01334    0.36899
 55 Ru    0.00010   -0.01403   -0.16959
 56 Ru   -0.00004    0.07028    0.17119
 57 O    -0.86422   -0.00363    0.03980
 58 O     0.86417   -0.00366    0.03983
 59 O    -0.00060    0.02431   -0.11311
 60 O     0.00077    0.04210   -0.05541
 61 Ru    0.00033   -0.01997    0.01367
 62 Ru    0.00112   -0.00868   -0.01477
 63 O    -0.01079    0.00178   -0.00297
 64 O     0.01049    0.00176   -0.00279
 65 O    -0.00007    0.00276    0.04947
 66 O     0.00214    0.02478   -0.01231
 67 Ru   -0.01489   -0.00573    0.07537
 68 Ru    0.00297   -0.09268    0.06028
 69 O     0.03647    0.00023   -0.03255
 70 O    -0.03606   -0.00170   -0.02472
 71 O     0.00285   -0.01112   -0.06471
 72 N     0.19917   -0.17947    0.18721
 73 O    -0.28490    0.22898    0.24845
 74 N     0.04941    0.05304   -0.44394

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.319705    3.327409   24.058403    ( 0.0000,  0.0000,  0.0000)
  73 O      2.668299    3.956857   25.001317    ( 0.0000,  0.0000,  0.0000)
  74 N      3.275194    3.176407   25.864807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:44:59  -2.80   +inf  -527.416677    3      1      
iter:   2  02:48:01  -2.69  -2.57  -533.588207    3      1      
iter:   3  02:51:04  -3.12  -1.65  -527.393753    3      1      
iter:   4  02:54:07  -3.39  -2.54  -527.302854    3      1      
iter:   5  02:57:10  -3.86  -3.47  -527.302306    3      1      
iter:   6  03:00:24  -4.19  -3.48  -527.301879    3      1      
iter:   7  03:03:49  -4.62  -3.77  -527.299578    2      1      
iter:   8  03:07:13  -4.82  -3.79  -527.300997    2      1      
iter:   9  03:10:35  -4.84  -3.97  -527.300089    2      1      
iter:  10  03:13:58  -5.31  -4.26  -527.299934    2      1      
iter:  11  03:17:21  -5.69  -4.36  -527.300369    2      1      
iter:  12  03:20:44  -5.96  -4.29  -527.299827    2      1      
iter:  13  03:24:07  -6.27  -4.47  -527.300301    2      1      
iter:  14  03:27:29  -6.36  -4.56  -527.300139    2      1      
iter:  15  03:30:53  -6.91  -4.75  -527.300364    2      1      
iter:  16  03:34:16  -7.07  -4.47  -527.300104    2      1      
iter:  17  03:37:38  -7.37  -4.94  -527.300426    2      1      
iter:  18  03:41:00  -7.34  -4.46  -527.299913    2      1      
iter:  19  03:44:18  -7.56  -4.75  -527.299935    2      1      

Converged after 19 iterations.

Dipole moment: (-54.269318, -38.205530, 0.204509) |e|*Ang

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

Kinetic:       +325.070271
Potential:     -489.624057
External:        +0.000000
XC:            -378.377706
Entropy (-ST):   -1.849402
Local:          +16.556258
--------------------------
Free energy:   -528.224636
Extrapolated:  -527.299935

Fermi level: -5.65361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66494    0.11740
  0   343     -5.65628    0.11259
  0   344     -5.64156    0.10442
  0   345     -5.63861    0.10279

  1   342     -5.77268    0.34083
  1   343     -5.68241    0.25401
  1   344     -5.66020    0.22954
  1   345     -5.62884    0.19484



Forces in eV/Ang:
  0 O     0.00003   -0.01828    2.00352
  1 Ru    0.00002   -0.00376   -2.37947
  2 Ru   -0.00005   -0.00894    1.49234
  3 O    -1.15962    0.00102   -0.56704
  4 O     1.15965    0.00104   -0.56705
  5 O     0.00003   -0.01768   -0.17393
  6 O     0.00001   -0.01578    0.36878
  7 Ru   -0.00001    0.00075   -0.12781
  8 Ru    0.00003   -0.02296    0.15967
  9 O    -0.78853    0.00285    0.06650
 10 O     0.78871    0.00280    0.06655
 11 O    -0.00049   -0.01329   -0.09111
 12 O     0.00015   -0.00342    0.04117
 13 Ru   -0.00066   -0.13769    0.04419
 14 Ru    0.00076    0.00289   -0.02448
 15 O    -0.01372    0.00190    0.01060
 16 O     0.01371    0.00213    0.01034
 17 O     0.00278   -0.01924    0.11843
 18 O     0.00180    0.00689   -0.01532
 19 Ru   -0.00321    0.02571    0.15391
 20 Ru   -0.00586    0.11233   -1.25532
 21 O    -0.18560    0.25677    0.23485
 22 O     0.18317    0.25670    0.23739
 23 O     0.00811   -0.01139   -0.19931
 24 O     0.00003   -0.00240    1.98333
 25 Ru   -0.00012    0.01814   -2.40920
 26 Ru   -0.00001    0.00119    1.51771
 27 O    -1.21571   -0.00285   -0.59339
 28 O     1.21578   -0.00286   -0.59339
 29 O     0.00008    0.00795   -0.25081
 30 O    -0.00002    0.00169    0.36084
 31 Ru    0.00007    0.01496   -0.15740
 32 Ru   -0.00028   -0.05302    0.18875
 33 O    -0.84917   -0.00234    0.01601
 34 O     0.84916   -0.00232    0.01594
 35 O    -0.00030   -0.01706   -0.13371
 36 O     0.00086   -0.03165   -0.02130
 37 Ru    0.00140    0.15372    0.02390
 38 Ru    0.00015   -0.00598   -0.01780
 39 O    -0.00592    0.00693    0.00082
 40 O     0.00569    0.00702    0.00034
 41 O    -0.00888    0.01499    0.07283
 42 O    -0.00009   -0.00855   -0.01607
 43 Ru   -0.02187   -0.00764    0.14860
 44 Ru    0.04525    0.01642    0.14898
 45 O    -0.18864   -0.28857    0.12582
 46 O     0.18295   -0.26979    0.15460
 47 O     0.02695    0.00657   -0.09066
 48 O     0.00003    0.02161    2.00136
 49 Ru   -0.00007   -0.01459   -2.39880
 50 Ru   -0.00004    0.00763    1.49354
 51 O    -1.21563    0.00186   -0.59275
 52 O     1.21566    0.00186   -0.59276
 53 O     0.00002    0.01040   -0.20781
 54 O     0.00001    0.01342    0.36899
 55 Ru    0.00010   -0.01411   -0.16966
 56 Ru   -0.00004    0.07041    0.17134
 57 O    -0.86425   -0.00366    0.03961
 58 O     0.86419   -0.00369    0.03964
 59 O    -0.00060    0.02437   -0.11347
 60 O     0.00076    0.04201   -0.05554
 61 Ru    0.00035   -0.02016    0.01309
 62 Ru    0.00112   -0.00851   -0.01501
 63 O    -0.01074    0.00174   -0.00344
 64 O     0.01044    0.00172   -0.00325
 65 O    -0.00008    0.00293    0.04954
 66 O     0.00214    0.02493   -0.01222
 67 Ru   -0.01506   -0.00625    0.07809
 68 Ru    0.00299   -0.09290    0.06112
 69 O     0.03646    0.00044   -0.03267
 70 O    -0.03591   -0.00137   -0.02501
 71 O     0.00277   -0.01070   -0.06529
 72 N     0.15838   -0.13499    0.16511
 73 O    -0.21693    0.06753    0.27920
 74 N    -0.00745    0.07128   -0.42462

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.318869    3.321781   24.061118    ( 0.0000,  0.0000,  0.0000)
  73 O      2.657143    3.938150   25.007638    ( 0.0000,  0.0000,  0.0000)
  74 N      3.278660    3.158867   25.861342    ( 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  04:03:29  -2.75   +inf  -527.379347    3      1      
iter:   2  04:06:38  -2.85  -2.68  -531.120957    3      1      
iter:   3  04:09:46  -3.21  -1.75  -527.332575    3      1      
iter:   4  04:12:51  -3.54  -2.76  -527.306893    3      1      
iter:   5  04:16:11  -3.96  -3.46  -527.305992    3      1      
iter:   6  04:19:35  -4.25  -3.75  -527.306128    3      1      
iter:   7  04:22:57  -4.63  -3.84  -527.303413    2      1      
iter:   8  04:26:19  -4.66  -3.73  -527.304320    2      1      
iter:   9  04:29:42  -4.96  -4.05  -527.303771    2      1      
iter:  10  04:33:04  -5.43  -4.27  -527.303813    2      1      
iter:  11  04:36:26  -5.67  -4.42  -527.304535    2      1      
iter:  12  04:39:48  -5.97  -4.11  -527.303790    2      1      
iter:  13  04:43:09  -6.32  -4.59  -527.303814    2      1      
iter:  14  04:46:31  -6.74  -4.55  -527.303868    2      1      
iter:  15  04:49:52  -6.86  -4.55  -527.303819    2      1      
iter:  16  04:53:13  -7.13  -4.89  -527.303566    2      1      
iter:  17  04:56:33  -7.46  -4.63  -527.303921    2      1      

Converged after 17 iterations.

Dipole moment: (-54.271463, -38.206357, 0.201147) |e|*Ang

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

Kinetic:       +325.036963
Potential:     -489.595101
External:        +0.000000
XC:            -378.377971
Entropy (-ST):   -1.850040
Local:          +16.557208
--------------------------
Free energy:   -528.228941
Extrapolated:  -527.303921

Fermi level: -5.65591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66698    0.11725
  0   343     -5.65813    0.11234
  0   344     -5.64414    0.10458
  0   345     -5.64120    0.10295

  1   342     -5.77471    0.34061
  1   343     -5.68517    0.25450
  1   344     -5.66241    0.22944
  1   345     -5.63161    0.19536



Forces in eV/Ang:
  0 O     0.00003   -0.01830    2.00571
  1 Ru    0.00002   -0.00374   -2.37612
  2 Ru   -0.00005   -0.00895    1.49261
  3 O    -1.15955    0.00102   -0.56632
  4 O     1.15958    0.00104   -0.56634
  5 O     0.00003   -0.01768   -0.17425
  6 O     0.00001   -0.01578    0.36944
  7 Ru   -0.00002    0.00074   -0.12651
  8 Ru    0.00003   -0.02297    0.16105
  9 O    -0.78845    0.00283    0.06700
 10 O     0.78863    0.00277    0.06705
 11 O    -0.00050   -0.01330   -0.09083
 12 O     0.00015   -0.00349    0.04218
 13 Ru   -0.00064   -0.13726    0.04588
 14 Ru    0.00075    0.00288   -0.02266
 15 O    -0.01383    0.00184    0.01113
 16 O     0.01382    0.00208    0.01087
 17 O     0.00290   -0.01930    0.11940
 18 O     0.00183    0.00702   -0.01599
 19 Ru   -0.00315    0.02587    0.15949
 20 Ru   -0.00659    0.11461   -1.25306
 21 O    -0.18641    0.25655    0.23522
 22 O     0.18395    0.25657    0.23787
 23 O     0.00850   -0.01151   -0.19945
 24 O     0.00003   -0.00238    1.98554
 25 Ru   -0.00012    0.01807   -2.40581
 26 Ru   -0.00001    0.00118    1.51796
 27 O    -1.21564   -0.00286   -0.59268
 28 O     1.21570   -0.00287   -0.59268
 29 O     0.00008    0.00800   -0.25115
 30 O    -0.00002    0.00174    0.36151
 31 Ru    0.00007    0.01494   -0.15602
 32 Ru   -0.00028   -0.05303    0.19017
 33 O    -0.84906   -0.00232    0.01647
 34 O     0.84907   -0.00231    0.01640
 35 O    -0.00030   -0.01706   -0.13344
 36 O     0.00087   -0.03151   -0.02031
 37 Ru    0.00142    0.15336    0.02589
 38 Ru    0.00013   -0.00601   -0.01590
 39 O    -0.00608    0.00699    0.00130
 40 O     0.00584    0.00708    0.00081
 41 O    -0.00890    0.01506    0.07528
 42 O    -0.00008   -0.00829   -0.01678
 43 Ru   -0.02177   -0.00719    0.15493
 44 Ru    0.04536    0.01605    0.14877
 45 O    -0.18959   -0.28807    0.12565
 46 O     0.18376   -0.26916    0.15440
 47 O     0.02697    0.00719   -0.09125
 48 O     0.00003    0.02161    2.00355
 49 Ru   -0.00008   -0.01454   -2.39537
 50 Ru   -0.00004    0.00764    1.49381
 51 O    -1.21557    0.00187   -0.59204
 52 O     1.21559    0.00188   -0.59206
 53 O     0.00002    0.01035   -0.20812
 54 O     0.00001    0.01339    0.36963
 55 Ru    0.00010   -0.01408   -0.16832
 56 Ru   -0.00003    0.07043    0.17270
 57 O    -0.86414   -0.00365    0.04007
 58 O     0.86409   -0.00368    0.04010
 59 O    -0.00060    0.02437   -0.11318
 60 O     0.00076    0.04194   -0.05421
 61 Ru    0.00039   -0.02029    0.01499
 62 Ru    0.00111   -0.00848   -0.01317
 63 O    -0.01089    0.00175   -0.00288
 64 O     0.01059    0.00173   -0.00271
 65 O    -0.00008    0.00298    0.05091
 66 O     0.00214    0.02460   -0.01288
 67 Ru   -0.01522   -0.00694    0.08589
 68 Ru    0.00304   -0.09370    0.05893
 69 O     0.03594    0.00061   -0.03250
 70 O    -0.03538   -0.00121   -0.02491
 71 O     0.00285   -0.01118   -0.06492
 72 N     0.13217   -0.07845    0.11385
 73 O    -0.17842    0.03337    0.24974
 74 N     0.01112    0.10027   -0.36467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.318626    3.315509   24.066278    ( 0.0000,  0.0000,  0.0000)
  73 O      2.645930    3.921198   25.014134    ( 0.0000,  0.0000,  0.0000)
  74 N      3.282418    3.142005   25.854908    ( 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  05:30:45  -2.76   +inf  -527.385982    3      1      
iter:   2  05:33:46  -2.62  -2.55  -533.953108    3      1      
iter:   3  05:36:49  -2.91  -1.70  -527.344484    3      1      
iter:   4  05:40:07  -3.52  -2.88  -527.324317    3      1      
iter:   5  05:43:32  -3.99  -3.19  -527.317560    3      1      
iter:   6  05:46:56  -4.17  -3.36  -527.311375    2      1      
iter:   7  05:50:18  -4.49  -3.86  -527.310518    2      1      
iter:   8  05:53:40  -4.60  -3.88  -527.307969    2      1      
iter:   9  05:57:01  -4.69  -4.03  -527.307396    2      1      
iter:  10  06:00:22  -4.99  -3.82  -527.310507    3      1      
iter:  11  06:03:44  -5.23  -3.91  -527.309564    3      1      
iter:  12  06:07:06  -5.40  -4.03  -527.308130    2      1      
iter:  13  06:10:27  -5.78  -4.00  -527.309047    2      1      
iter:  14  06:13:48  -6.08  -4.45  -527.308494    2      1      
iter:  15  06:17:10  -6.04  -4.37  -527.308635    2      1      
iter:  16  06:20:30  -6.33  -4.61  -527.309221    2      1      
iter:  17  06:23:49  -6.46  -4.30  -527.308739    2      1      
iter:  18  06:27:07  -6.66  -4.58  -527.308427    2      1      
iter:  19  06:30:24  -6.81  -4.40  -527.308988    2      1      
iter:  20  06:33:34  -6.89  -4.54  -527.308665    2      1      
iter:  21  06:36:36  -7.13  -4.94  -527.308725    2      1      
iter:  22  06:39:35  -7.39  -5.07  -527.308851    2      1      
iter:  23  06:42:34  -7.44  -4.76  -527.308655    2      1      

Converged after 23 iterations.

Dipole moment: (-54.273108, -38.206490, 0.197510) |e|*Ang

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

Kinetic:       +325.142788
Potential:     -489.664202
External:        +0.000000
XC:            -378.417896
Entropy (-ST):   -1.852580
Local:          +16.556946
--------------------------
Free energy:   -528.234945
Extrapolated:  -527.308655

Fermi level: -5.65934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67035    0.11723
  0   343     -5.66156    0.11235
  0   344     -5.64723    0.10440
  0   345     -5.64429    0.10277

  1   342     -5.77806    0.34055
  1   343     -5.68833    0.25422
  1   344     -5.66577    0.22936
  1   345     -5.63465    0.19493



Forces in eV/Ang:
  0 O     0.00003   -0.01813    2.00444
  1 Ru    0.00002   -0.00370   -2.37651
  2 Ru   -0.00005   -0.00877    1.49344
  3 O    -1.15931    0.00100   -0.56618
  4 O     1.15934    0.00102   -0.56619
  5 O     0.00003   -0.01759   -0.17366
  6 O     0.00001   -0.01580    0.36981
  7 Ru   -0.00002    0.00074   -0.12656
  8 Ru    0.00003   -0.02288    0.16107
  9 O    -0.78862    0.00282    0.06751
 10 O     0.78880    0.00277    0.06756
 11 O    -0.00050   -0.01329   -0.09058
 12 O     0.00013   -0.00355    0.04172
 13 Ru   -0.00065   -0.13694    0.04376
 14 Ru    0.00075    0.00294   -0.02452
 15 O    -0.01376    0.00181    0.01072
 16 O     0.01376    0.00205    0.01045
 17 O     0.00307   -0.01955    0.11734
 18 O     0.00181    0.00703   -0.01650
 19 Ru   -0.00327    0.02563    0.15495
 20 Ru   -0.00714    0.11718   -1.24738
 21 O    -0.18666    0.25690    0.23449
 22 O     0.18426    0.25677    0.23694
 23 O     0.00776   -0.01166   -0.20156
 24 O     0.00003   -0.00247    1.98423
 25 Ru   -0.00012    0.01820   -2.40649
 26 Ru   -0.00001    0.00111    1.51886
 27 O    -1.21542   -0.00281   -0.59255
 28 O     1.21549   -0.00282   -0.59255
 29 O     0.00008    0.00798   -0.25054
 30 O    -0.00002    0.00173    0.36182
 31 Ru    0.00006    0.01509   -0.15623
 32 Ru   -0.00029   -0.05299    0.19028
 33 O    -0.84922   -0.00231    0.01694
 34 O     0.84923   -0.00229    0.01688
 35 O    -0.00029   -0.01701   -0.13317
 36 O     0.00086   -0.03139   -0.02093
 37 Ru    0.00140    0.15320    0.02403
 38 Ru    0.00013   -0.00589   -0.01756
 39 O    -0.00603    0.00704    0.00083
 40 O     0.00581    0.00715    0.00033
 41 O    -0.00901    0.01535    0.07529
 42 O    -0.00011   -0.00811   -0.01732
 43 Ru   -0.02193   -0.00623    0.15142
 44 Ru    0.04550    0.01541    0.14757
 45 O    -0.18971   -0.28838    0.12430
 46 O     0.18420   -0.26895    0.15185
 47 O     0.02695    0.00705   -0.09538
 48 O     0.00003    0.02153    2.00232
 49 Ru   -0.00008   -0.01471   -2.39588
 50 Ru   -0.00004    0.00754    1.49461
 51 O    -1.21532    0.00185   -0.59191
 52 O     1.21534    0.00186   -0.59192
 53 O     0.00002    0.01028   -0.20750
 54 O     0.00001    0.01342    0.37007
 55 Ru    0.00011   -0.01423   -0.16844
 56 Ru   -0.00003    0.07028    0.17273
 57 O    -0.86432   -0.00366    0.04059
 58 O     0.86426   -0.00370    0.04062
 59 O    -0.00059    0.02432   -0.11295
 60 O     0.00074    0.04184   -0.05448
 61 Ru    0.00042   -0.02054    0.01285
 62 Ru    0.00112   -0.00866   -0.01485
 63 O    -0.01090    0.00172   -0.00325
 64 O     0.01060    0.00171   -0.00307
 65 O    -0.00010    0.00300    0.04939
 66 O     0.00216    0.02444   -0.01350
 67 Ru   -0.01533   -0.00774    0.08170
 68 Ru    0.00301   -0.09435    0.05913
 69 O     0.03597    0.00101   -0.03408
 70 O    -0.03524   -0.00078   -0.02653
 71 O     0.00279   -0.01087   -0.06762
 72 N     0.10454   -0.09205    0.02168
 73 O    -0.14924   -0.01474    0.19879
 74 N     0.02968    0.05125   -0.20703

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.318202    3.309343   24.069495    ( 0.0000,  0.0000,  0.0000)
  73 O      2.634662    3.903038   25.020772    ( 0.0000,  0.0000,  0.0000)
  74 N      3.286509    3.124529   25.850269    ( 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  06:49:52  -2.76   +inf  -527.315227    3      1      
iter:   2  06:52:54  -3.41  -3.10  -527.330619    3      1      
iter:   3  06:55:56  -3.72  -2.84  -527.314574    3      1      
iter:   4  06:58:58  -3.98  -3.50  -527.318571    2      1      
iter:   5  07:02:05  -4.19  -2.91  -527.312649    2      1      
iter:   6  07:05:27  -4.23  -3.83  -527.311720    2      1      
iter:   7  07:08:48  -4.52  -4.03  -527.312865    2      1      
iter:   8  07:12:10  -4.76  -3.94  -527.311692    2      1      
iter:   9  07:15:30  -5.23  -3.96  -527.312205    3      1      
iter:  10  07:18:52  -5.37  -3.93  -527.310735    3      1      
iter:  11  07:22:13  -5.60  -3.98  -527.314606    2      1      
iter:  12  07:25:35  -5.65  -3.64  -527.311078    2      1      
iter:  13  07:28:56  -5.86  -4.26  -527.311807    2      1      
iter:  14  07:32:18  -6.15  -4.48  -527.311484    2      1      
iter:  15  07:35:40  -6.41  -4.54  -527.311836    2      1      
iter:  16  07:38:59  -6.67  -4.38  -527.311603    2      1      
iter:  17  07:42:16  -6.77  -4.70  -527.312465    2      1      
iter:  18  07:45:35  -6.90  -4.16  -527.311583    2      1      
iter:  19  07:48:49  -7.01  -4.64  -527.311779    2      1      
iter:  20  07:52:01  -7.00  -4.95  -527.311627    2      1      
iter:  21  07:55:13  -7.12  -4.76  -527.311763    2      1      
iter:  22  07:58:20  -7.15  -4.65  -527.311653    2      1      
iter:  23  08:01:21  -7.38  -4.92  -527.312037    2      1      
iter:  24  08:04:21  -7.56  -4.51  -527.311643    2      1      

Converged after 24 iterations.

Dipole moment: (-54.274702, -38.206663, 0.192820) |e|*Ang

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

Kinetic:       +325.073626
Potential:     -489.608684
External:        +0.000000
XC:            -378.405337
Entropy (-ST):   -1.854802
Local:          +16.556153
--------------------------
Free energy:   -528.239044
Extrapolated:  -527.311643

Fermi level: -5.66394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67475    0.11711
  0   343     -5.66594    0.11222
  0   344     -5.65194    0.10445
  0   345     -5.64900    0.10283

  1   342     -5.78274    0.34061
  1   343     -5.69269    0.25395
  1   344     -5.67033    0.22931
  1   345     -5.63927    0.19495



Forces in eV/Ang:
  0 O     0.00003   -0.01829    2.00398
  1 Ru    0.00002   -0.00396   -2.37951
  2 Ru   -0.00005   -0.00895    1.49234
  3 O    -1.15955    0.00093   -0.56678
  4 O     1.15958    0.00095   -0.56679
  5 O     0.00003   -0.01768   -0.17415
  6 O     0.00002   -0.01584    0.36879
  7 Ru   -0.00002    0.00062   -0.12774
  8 Ru    0.00004   -0.02298    0.15976
  9 O    -0.78853    0.00278    0.06657
 10 O     0.78872    0.00273    0.06662
 11 O    -0.00050   -0.01332   -0.09098
 12 O     0.00012   -0.00363    0.04194
 13 Ru   -0.00065   -0.13684    0.04391
 14 Ru    0.00075    0.00285   -0.02410
 15 O    -0.01355    0.00180    0.01078
 16 O     0.01355    0.00204    0.01050
 17 O     0.00324   -0.01969    0.11724
 18 O     0.00181    0.00702   -0.01647
 19 Ru   -0.00324    0.02598    0.15812
 20 Ru   -0.00790    0.11992   -1.24009
 21 O    -0.18688    0.25704    0.23462
 22 O     0.18446    0.25692    0.23708
 23 O     0.00768   -0.01171   -0.20232
 24 O     0.00003   -0.00226    1.98375
 25 Ru   -0.00012    0.01825   -2.40924
 26 Ru   -0.00001    0.00134    1.51776
 27 O    -1.21567   -0.00279   -0.59312
 28 O     1.21574   -0.00279   -0.59313
 29 O     0.00008    0.00811   -0.25104
 30 O    -0.00002    0.00179    0.36078
 31 Ru    0.00006    0.01508   -0.15734
 32 Ru   -0.00030   -0.05289    0.18893
 33 O    -0.84911   -0.00233    0.01606
 34 O     0.84913   -0.00231    0.01600
 35 O    -0.00029   -0.01702   -0.13356
 36 O     0.00087   -0.03119   -0.02095
 37 Ru    0.00139    0.15321    0.02449
 38 Ru    0.00012   -0.00589   -0.01718
 39 O    -0.00586    0.00701    0.00081
 40 O     0.00565    0.00712    0.00030
 41 O    -0.00905    0.01539    0.07687
 42 O    -0.00013   -0.00813   -0.01726
 43 Ru   -0.02179   -0.00594    0.15575
 44 Ru    0.04550    0.01442    0.15070
 45 O    -0.19013   -0.28833    0.12418
 46 O     0.18463   -0.26861    0.15114
 47 O     0.02697    0.00692   -0.09760
 48 O     0.00003    0.02149    2.00177
 49 Ru   -0.00008   -0.01451   -2.39899
 50 Ru   -0.00004    0.00748    1.49359
 51 O    -1.21556    0.00189   -0.59250
 52 O     1.21558    0.00190   -0.59251
 53 O     0.00001    0.01027   -0.20794
 54 O     0.00001    0.01341    0.36889
 55 Ru    0.00011   -0.01409   -0.16968
 56 Ru   -0.00002    0.07028    0.17129
 57 O    -0.86423   -0.00361    0.03964
 58 O     0.86416   -0.00365    0.03966
 59 O    -0.00059    0.02437   -0.11335
 60 O     0.00073    0.04168   -0.05415
 61 Ru    0.00045   -0.02065    0.01315
 62 Ru    0.00112   -0.00858   -0.01447
 63 O    -0.01068    0.00174   -0.00333
 64 O     0.01037    0.00174   -0.00315
 65 O    -0.00011    0.00311    0.04982
 66 O     0.00217    0.02449   -0.01348
 67 Ru   -0.01541   -0.00846    0.08528
 68 Ru    0.00301   -0.09479    0.06073
 69 O     0.03601    0.00124   -0.03447
 70 O    -0.03519   -0.00054   -0.02699
 71 O     0.00281   -0.01065   -0.06826
 72 N     0.07179   -0.04111    0.01465
 73 O    -0.08202   -0.09419    0.17931
 74 N     0.01052    0.07199   -0.14219

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.318517    3.302039   24.074452    ( 0.0000,  0.0000,  0.0000)
  73 O      2.622641    3.884577   25.028772    ( 0.0000,  0.0000,  0.0000)
  74 N      3.291436    3.106219   25.842827    ( 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  08:17:06  -2.70   +inf  -527.339105    3      1      
iter:   2  08:20:08  -3.12  -2.91  -528.525472    2      1      
iter:   3  08:23:11  -3.41  -2.00  -527.313336    3      1      
iter:   4  08:26:19  -3.76  -3.15  -527.312157    3      1      
iter:   5  08:29:41  -3.98  -3.92  -527.313678    3      1      
iter:   6  08:33:04  -4.14  -3.83  -527.313108    3      1      
iter:   7  08:36:27  -4.39  -3.65  -527.313912    3      1      
iter:   8  08:39:49  -4.70  -4.07  -527.313102    2      1      
iter:   9  08:43:11  -4.89  -4.10  -527.317849    2      1      
iter:  10  08:46:32  -5.10  -3.46  -527.311589    2      1      
iter:  11  08:49:55  -5.39  -3.82  -527.312895    2      1      
iter:  12  08:53:19  -5.56  -4.33  -527.312317    2      1      
iter:  13  08:56:42  -5.77  -4.16  -527.312702    2      1      
iter:  14  09:00:03  -5.89  -4.17  -527.312847    2      1      
iter:  15  09:03:25  -6.08  -4.51  -527.313878    2      1      
iter:  16  09:06:47  -6.50  -4.07  -527.312258    2      1      
iter:  17  09:10:08  -6.49  -4.09  -527.313203    2      1      
iter:  18  09:13:29  -6.47  -4.59  -527.312727    2      1      
iter:  19  09:16:45  -6.55  -4.49  -527.312919    2      1      
iter:  20  09:19:59  -6.76  -4.63  -527.313003    2      1      
iter:  21  09:23:13  -7.27  -4.89  -527.313079    2      1      
iter:  22  09:26:19  -7.34  -4.83  -527.312582    2      1      
iter:  23  09:29:24  -7.12  -4.40  -527.313166    2      1      
iter:  24  09:32:25  -7.43  -4.68  -527.312942    2      1      

Converged after 24 iterations.

Dipole moment: (-54.276240, -38.206431, 0.186786) |e|*Ang

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

Kinetic:       +325.052652
Potential:     -489.576578
External:        +0.000000
XC:            -378.415081
Entropy (-ST):   -1.858468
Local:          +16.555299
--------------------------
Free energy:   -528.242176
Extrapolated:  -527.312942

Fermi level: -5.66904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67956    0.11695
  0   343     -5.67058    0.11197
  0   344     -5.65703    0.10445
  0   345     -5.65413    0.10284

  1   342     -5.78760    0.34042
  1   343     -5.69794    0.25411
  1   344     -5.67530    0.22918
  1   345     -5.64445    0.19504



Forces in eV/Ang:
  0 O     0.00003   -0.01849    2.00501
  1 Ru    0.00003   -0.00428   -2.37806
  2 Ru   -0.00005   -0.00920    1.49236
  3 O    -1.15941    0.00079   -0.56652
  4 O     1.15944    0.00081   -0.56654
  5 O     0.00003   -0.01778   -0.17385
  6 O     0.00002   -0.01589    0.36933
  7 Ru   -0.00003    0.00038   -0.12717
  8 Ru    0.00004   -0.02309    0.16063
  9 O    -0.78856    0.00271    0.06687
 10 O     0.78876    0.00265    0.06692
 11 O    -0.00050   -0.01333   -0.09087
 12 O     0.00010   -0.00373    0.04218
 13 Ru   -0.00067   -0.13633    0.04361
 14 Ru    0.00075    0.00280   -0.02403
 15 O    -0.01351    0.00171    0.01069
 16 O     0.01353    0.00196    0.01041
 17 O     0.00350   -0.01989    0.11654
 18 O     0.00182    0.00704   -0.01708
 19 Ru   -0.00331    0.02614    0.16163
 20 Ru   -0.00885    0.12371   -1.23215
 21 O    -0.18757    0.25710    0.23499
 22 O     0.18516    0.25692    0.23731
 23 O     0.00699   -0.01171   -0.20346
 24 O     0.00003   -0.00196    1.98477
 25 Ru   -0.00012    0.01830   -2.40744
 26 Ru   -0.00001    0.00168    1.51781
 27 O    -1.21555   -0.00273   -0.59291
 28 O     1.21561   -0.00273   -0.59291
 29 O     0.00009    0.00830   -0.25078
 30 O    -0.00002    0.00188    0.36125
 31 Ru    0.00005    0.01516   -0.15669
 32 Ru   -0.00031   -0.05270    0.18984
 33 O    -0.84911   -0.00226    0.01638
 34 O     0.84914   -0.00224    0.01632
 35 O    -0.00028   -0.01696   -0.13341
 36 O     0.00088   -0.03087   -0.02075
 37 Ru    0.00137    0.15282    0.02461
 38 Ru    0.00011   -0.00580   -0.01705
 39 O    -0.00588    0.00710    0.00064
 40 O     0.00569    0.00722    0.00011
 41 O    -0.00918    0.01551    0.07850
 42 O    -0.00016   -0.00784   -0.01782
 43 Ru   -0.02184   -0.00512    0.16122
 44 Ru    0.04578    0.01316    0.15183
 45 O    -0.19096   -0.28816    0.12432
 46 O     0.18568   -0.26790    0.14985
 47 O     0.02660    0.00711   -0.10066
 48 O     0.00003    0.02139    2.00271
 49 Ru   -0.00008   -0.01422   -2.39760
 50 Ru   -0.00004    0.00739    1.49368
 51 O    -1.21540    0.00198   -0.59222
 52 O     1.21542    0.00199   -0.59224
 53 O     0.00001    0.01017   -0.20762
 54 O     0.00001    0.01337    0.36921
 55 Ru    0.00012   -0.01395   -0.16912
 56 Ru   -0.00002    0.07018    0.17206
 57 O    -0.86425   -0.00359    0.03991
 58 O     0.86418   -0.00364    0.03993
 59 O    -0.00059    0.02433   -0.11326
 60 O     0.00072    0.04141   -0.05352
 61 Ru    0.00050   -0.02083    0.01293
 62 Ru    0.00112   -0.00863   -0.01434
 63 O    -0.01070    0.00174   -0.00341
 64 O     0.01039    0.00175   -0.00322
 65 O    -0.00013    0.00320    0.05008
 66 O     0.00219    0.02422   -0.01415
 67 Ru   -0.01565   -0.00959    0.09028
 68 Ru    0.00301   -0.09561    0.06058
 69 O     0.03565    0.00149   -0.03456
 70 O    -0.03463   -0.00025   -0.02724
 71 O     0.00277   -0.01077   -0.06919
 72 N     0.00369   -0.02051    0.00677
 73 O    -0.00302   -0.12801    0.10620
 74 N    -0.04569    0.03413   -0.06677

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.318358    3.294733   24.079475    ( 0.0000,  0.0000,  0.0000)
  73 O      2.610874    3.865846   25.036641    ( 0.0000,  0.0000,  0.0000)
  74 N      3.295860    3.087547   25.835337    ( 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  09:41:54  -2.70   +inf  -527.306853    3      1      
iter:   2  09:45:15  -3.35  -3.33  -527.493717    3      1      
iter:   3  09:48:36  -3.67  -2.50  -527.311002    2      1      
iter:   4  09:51:58  -3.95  -3.47  -527.315045    3      1      
iter:   5  09:55:20  -4.14  -3.52  -527.313824    3      1      
iter:   6  09:58:41  -4.17  -3.92  -527.313000    3      1      
iter:   7  10:02:02  -4.40  -3.94  -527.313694    2      1      
iter:   8  10:05:24  -4.62  -3.98  -527.313807    2      1      
iter:   9  10:08:46  -4.92  -3.99  -527.311134    2      1      
iter:  10  10:12:07  -5.20  -3.57  -527.313284    3      1      
iter:  11  10:15:29  -5.43  -3.93  -527.312800    3      1      
iter:  12  10:18:50  -5.73  -4.16  -527.312545    2      1      
iter:  13  10:22:06  -5.76  -4.22  -527.313184    2      1      
iter:  14  10:25:19  -5.80  -4.40  -527.313268    2      1      
iter:  15  10:28:34  -6.16  -4.50  -527.312167    2      1      
iter:  16  10:31:47  -6.29  -3.99  -527.313448    2      1      
iter:  17  10:34:50  -6.70  -4.33  -527.313284    2      1      
iter:  18  10:37:51  -6.56  -4.36  -527.313093    2      1      
iter:  19  10:40:53  -6.53  -4.82  -527.313274    2      1      
iter:  20  10:43:55  -6.77  -4.72  -527.313222    2      1      
iter:  21  10:47:03  -7.05  -4.85  -527.312572    2      1      
iter:  22  10:50:22  -7.03  -4.24  -527.313383    2      1      
iter:  23  10:53:40  -7.19  -4.56  -527.313291    2      1      
iter:  24  10:56:59  -7.25  -4.49  -527.313102    2      1      
iter:  25  11:00:19  -7.43  -5.16  -527.313162    2      1      

Converged after 25 iterations.

Dipole moment: (-54.277584, -38.206190, 0.181156) |e|*Ang

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

Kinetic:       +325.083617
Potential:     -489.584404
External:        +0.000000
XC:            -378.433259
Entropy (-ST):   -1.863111
Local:          +16.552439
--------------------------
Free energy:   -528.244718
Extrapolated:  -527.313162

Fermi level: -5.67406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.68427    0.11678
  0   343     -5.67517    0.11173
  0   344     -5.66214    0.10450
  0   345     -5.65920    0.10287

  1   342     -5.79249    0.34033
  1   343     -5.70294    0.25410
  1   344     -5.68022    0.22907
  1   345     -5.64957    0.19515



Forces in eV/Ang:
  0 O     0.00002   -0.01834    2.00512
  1 Ru    0.00003   -0.00392   -2.37855
  2 Ru   -0.00005   -0.00901    1.49178
  3 O    -1.15940    0.00100   -0.56658
  4 O     1.15943    0.00103   -0.56659
  5 O     0.00003   -0.01762   -0.17428
  6 O     0.00002   -0.01582    0.36899
  7 Ru   -0.00003    0.00064   -0.12704
  8 Ru    0.00004   -0.02298    0.16070
  9 O    -0.78851    0.00284    0.06705
 10 O     0.78872    0.00278    0.06710
 11 O    -0.00050   -0.01328   -0.09085
 12 O     0.00008   -0.00377    0.04253
 13 Ru   -0.00070   -0.13561    0.04372
 14 Ru    0.00075    0.00285   -0.02349
 15 O    -0.01341    0.00178    0.01128
 16 O     0.01343    0.00204    0.01099
 17 O     0.00381   -0.01998    0.11634
 18 O     0.00182    0.00715   -0.01714
 19 Ru   -0.00323    0.02667    0.16506
 20 Ru   -0.01013    0.12751   -1.22387
 21 O    -0.18821    0.25741    0.23537
 22 O     0.18576    0.25722    0.23767
 23 O     0.00678   -0.01170   -0.20498
 24 O     0.00002   -0.00229    1.98493
 25 Ru   -0.00012    0.01812   -2.40813
 26 Ru   -0.00000    0.00132    1.51721
 27 O    -1.21550   -0.00282   -0.59294
 28 O     1.21557   -0.00282   -0.59294
 29 O     0.00009    0.00801   -0.25115
 30 O    -0.00003    0.00174    0.36103
 31 Ru    0.00004    0.01503   -0.15664
 32 Ru   -0.00032   -0.05290    0.18998
 33 O    -0.84905   -0.00234    0.01646
 34 O     0.84908   -0.00233    0.01640
 35 O    -0.00028   -0.01705   -0.13339
 36 O     0.00089   -0.03076   -0.02049
 37 Ru    0.00136    0.15233    0.02512
 38 Ru    0.00009   -0.00598   -0.01652
 39 O    -0.00586    0.00704    0.00116
 40 O     0.00567    0.00718    0.00062
 41 O    -0.00927    0.01539    0.08037
 42 O    -0.00018   -0.00799   -0.01796
 43 Ru   -0.02146   -0.00471    0.16642
 44 Ru    0.04581    0.01161    0.15391
 45 O    -0.19165   -0.28824    0.12395
 46 O     0.18642   -0.26745    0.14870
 47 O     0.02652    0.00694   -0.10385
 48 O     0.00003    0.02155    2.00281
 49 Ru   -0.00008   -0.01441   -2.39795
 50 Ru   -0.00004    0.00755    1.49303
 51 O    -1.21542    0.00185   -0.59230
 52 O     1.21544    0.00187   -0.59231
 53 O     0.00001    0.01030   -0.20791
 54 O     0.00001    0.01344    0.36913
 55 Ru    0.00012   -0.01408   -0.16895
 56 Ru   -0.00001    0.07027    0.17219
 57 O    -0.86420   -0.00365    0.04009
 58 O     0.86412   -0.00371    0.04011
 59 O    -0.00059    0.02438   -0.11322
 60 O     0.00071    0.04126   -0.05282
 61 Ru    0.00055   -0.02109    0.01323
 62 Ru    0.00112   -0.00853   -0.01381
 63 O    -0.01061    0.00170   -0.00291
 64 O     0.01030    0.00172   -0.00272
 65 O    -0.00014    0.00335    0.05053
 66 O     0.00219    0.02426   -0.01434
 67 Ru   -0.01575   -0.01063    0.09461
 68 Ru    0.00300   -0.09614    0.06085
 69 O     0.03536    0.00172   -0.03474
 70 O    -0.03419   -0.00002   -0.02755
 71 O     0.00278   -0.01057   -0.07047
 72 N    -0.06070    0.05067   -0.06444
 73 O     0.02857   -0.17507    0.09482
 74 N    -0.04159    0.06931    0.10796

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.317936    3.287019   24.083646    ( 0.0000,  0.0000,  0.0000)
  73 O      2.599407    3.846046   25.046017    ( 0.0000,  0.0000,  0.0000)
  74 N      3.300202    3.069125   25.828828    ( 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  11:08:21  -2.67   +inf  -527.310503    3      1      
iter:   2  11:11:43  -3.09  -2.90  -528.680863    3      1      
iter:   3  11:15:04  -3.38  -2.04  -527.311077    3      1      
iter:   4  11:18:26  -3.89  -3.26  -527.313002    3      1      
iter:   5  11:21:47  -4.09  -3.51  -527.311700    3      1      
iter:   6  11:25:08  -4.20  -3.66  -527.310244    3      1      
iter:   7  11:28:29  -4.45  -3.95  -527.310137    2      1      
iter:   8  11:31:50  -4.52  -3.96  -527.308372    2      1      
iter:   9  11:35:11  -4.92  -3.78  -527.312134    2      1      
iter:  10  11:38:28  -5.10  -3.74  -527.308937    2      1      
iter:  11  11:41:40  -5.43  -4.02  -527.310397    2      1      
iter:  12  11:44:44  -5.66  -4.25  -527.310523    2      1      
iter:  13  11:47:45  -5.82  -4.23  -527.309948    2      1      
iter:  14  11:50:47  -6.36  -4.43  -527.309687    2      1      
iter:  15  11:53:49  -6.49  -4.54  -527.310388    2      1      
iter:  16  11:56:52  -6.80  -4.33  -527.309712    2      1      
iter:  17  12:00:12  -7.00  -4.69  -527.309772    2      1      
iter:  18  12:03:35  -7.14  -4.70  -527.309831    2      1      
iter:  19  12:06:56  -7.19  -4.72  -527.309763    2      1      
iter:  20  12:10:16  -7.41  -4.98  -527.309800    2      1      

Converged after 20 iterations.

Dipole moment: (-54.279025, -38.206374, 0.178328) |e|*Ang

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

Kinetic:       +325.069294
Potential:     -489.560260
External:        +0.000000
XC:            -378.436041
Entropy (-ST):   -1.868852
Local:          +16.551633
--------------------------
Free energy:   -528.244225
Extrapolated:  -527.309800

Fermi level: -5.67660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.68659    0.11666
  0   343     -5.67740    0.11156
  0   344     -5.66453    0.10442
  0   345     -5.66158    0.10279

  1   342     -5.79491    0.34022
  1   343     -5.70538    0.25398
  1   344     -5.68267    0.22897
  1   345     -5.65195    0.19498



Forces in eV/Ang:
  0 O     0.00002   -0.01824    2.00500
  1 Ru    0.00004   -0.00387   -2.37863
  2 Ru   -0.00005   -0.00889    1.49226
  3 O    -1.15953    0.00102   -0.56638
  4 O     1.15955    0.00104   -0.56639
  5 O     0.00003   -0.01754   -0.17409
  6 O     0.00002   -0.01581    0.36920
  7 Ru   -0.00004    0.00069   -0.12683
  8 Ru    0.00005   -0.02293    0.16097
  9 O    -0.78860    0.00286    0.06718
 10 O     0.78881    0.00280    0.06724
 11 O    -0.00051   -0.01326   -0.09084
 12 O     0.00007   -0.00382    0.04238
 13 Ru   -0.00074   -0.13491    0.04246
 14 Ru    0.00075    0.00293   -0.02422
 15 O    -0.01336    0.00181    0.01105
 16 O     0.01340    0.00207    0.01076
 17 O     0.00416   -0.01997    0.11502
 18 O     0.00180    0.00725   -0.01724
 19 Ru   -0.00309    0.02708    0.16402
 20 Ru   -0.01176    0.13122   -1.21558
 21 O    -0.18866    0.25778    0.23460
 22 O     0.18616    0.25759    0.23693
 23 O     0.00673   -0.01191   -0.20808
 24 O     0.00002   -0.00235    1.98480
 25 Ru   -0.00012    0.01814   -2.40832
 26 Ru   -0.00000    0.00124    1.51767
 27 O    -1.21561   -0.00280   -0.59272
 28 O     1.21567   -0.00281   -0.59272
 29 O     0.00009    0.00796   -0.25096
 30 O    -0.00003    0.00174    0.36120
 31 Ru    0.00003    0.01505   -0.15643
 32 Ru   -0.00034   -0.05291    0.19026
 33 O    -0.84912   -0.00233    0.01657
 34 O     0.84916   -0.00231    0.01652
 35 O    -0.00027   -0.01706   -0.13336
 36 O     0.00091   -0.03060   -0.02065
 37 Ru    0.00133    0.15181    0.02425
 38 Ru    0.00008   -0.00607   -0.01721
 39 O    -0.00590    0.00705    0.00087
 40 O     0.00573    0.00720    0.00033
 41 O    -0.00935    0.01522    0.08103
 42 O    -0.00023   -0.00799   -0.01804
 43 Ru   -0.02092   -0.00416    0.16720
 44 Ru    0.04579    0.01051    0.15773
 45 O    -0.19238   -0.28836    0.12298
 46 O     0.18717   -0.26716    0.14673
 47 O     0.02620    0.00704   -0.10842
 48 O     0.00003    0.02151    2.00266
 49 Ru   -0.00008   -0.01448   -2.39802
 50 Ru   -0.00004    0.00753    1.49350
 51 O    -1.21554    0.00181   -0.59211
 52 O     1.21555    0.00183   -0.59213
 53 O     0.00001    0.01026   -0.20765
 54 O     0.00001    0.01343    0.36934
 55 Ru    0.00013   -0.01416   -0.16876
 56 Ru   -0.00000    0.07025    0.17244
 57 O    -0.86430   -0.00368    0.04020
 58 O     0.86421   -0.00375    0.04022
 59 O    -0.00058    0.02437   -0.11322
 60 O     0.00070    0.04108   -0.05259
 61 Ru    0.00059   -0.02129    0.01213
 62 Ru    0.00111   -0.00854   -0.01449
 63 O    -0.01060    0.00166   -0.00314
 64 O     0.01030    0.00169   -0.00295
 65 O    -0.00015    0.00345    0.05002
 66 O     0.00219    0.02415   -0.01449
 67 Ru   -0.01591   -0.01169    0.09467
 68 Ru    0.00298   -0.09695    0.06102
 69 O     0.03523    0.00191   -0.03605
 70 O    -0.03388    0.00022   -0.02909
 71 O     0.00279   -0.01039   -0.07282
 72 N    -0.10101    0.16363   -0.15223
 73 O     0.09673   -0.20969   -0.00849
 74 N    -0.02832    0.04158    0.21312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.317383    3.279832   24.086222    ( 0.0000,  0.0000,  0.0000)
  73 O      2.588483    3.824088   25.056429    ( 0.0000,  0.0000,  0.0000)
  74 N      3.304991    3.049489   25.821711    ( 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  12:20:09  -2.61   +inf  -527.305191    3      1      
iter:   2  12:23:30  -3.29  -3.46  -527.304191    3      1      
iter:   3  12:26:52  -3.60  -3.08  -527.385548    3      1      
iter:   4  12:30:13  -3.84  -2.69  -527.307743    3      1      
iter:   5  12:33:34  -4.02  -3.23  -527.306688    3      1      
iter:   6  12:36:56  -4.15  -3.86  -527.306389    2      1      
iter:   7  12:40:17  -4.39  -3.87  -527.304249    2      1      
iter:   8  12:43:35  -4.51  -3.95  -527.303838    2      1      
iter:   9  12:46:46  -4.92  -4.00  -527.308144    2      1      
iter:  10  12:49:50  -5.10  -3.58  -527.303313    2      1      
iter:  11  12:52:53  -5.23  -3.65  -527.304441    3      1      
iter:  12  12:55:55  -5.57  -3.92  -527.304820    3      1      
iter:  13  12:58:58  -5.64  -4.27  -527.304575    2      1      
iter:  14  13:02:01  -5.76  -4.47  -527.304651    2      1      
iter:  15  13:05:03  -6.04  -4.67  -527.305552    2      1      
iter:  16  13:08:06  -6.36  -4.13  -527.304204    2      1      
iter:  17  13:11:10  -6.61  -4.15  -527.304770    2      1      
iter:  18  13:14:31  -6.54  -4.38  -527.304830    2      1      
iter:  19  13:17:54  -6.49  -4.65  -527.304747    2      1      
iter:  20  13:21:16  -6.60  -4.79  -527.304766    2      1      
iter:  21  13:24:38  -6.92  -4.90  -527.305116    2      1      
iter:  22  13:27:59  -7.12  -4.57  -527.304509    2      1      
iter:  23  13:31:20  -7.29  -4.45  -527.304874    2      1      
iter:  24  13:34:42  -7.17  -4.68  -527.304854    2      1      
iter:  25  13:38:03  -7.25  -4.93  -527.304813    2      1      
iter:  26  13:41:22  -7.47  -5.26  -527.304814    2      1      

Converged after 26 iterations.

Dipole moment: (-54.280499, -38.207013, 0.178767) |e|*Ang

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

Kinetic:       +325.060101
Potential:     -489.538677
External:        +0.000000
XC:            -378.442310
Entropy (-ST):   -1.874563
Local:          +16.553353
--------------------------
Free energy:   -528.242096
Extrapolated:  -527.304814

Fermi level: -5.67629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.68601    0.11651
  0   343     -5.67662    0.11130
  0   344     -5.66431    0.10446
  0   345     -5.66136    0.10283

  1   342     -5.79448    0.34013
  1   343     -5.70505    0.25396
  1   344     -5.68225    0.22884
  1   345     -5.65173    0.19507



Forces in eV/Ang:
  0 O     0.00002   -0.01822    2.00495
  1 Ru    0.00004   -0.00386   -2.37904
  2 Ru   -0.00005   -0.00887    1.49189
  3 O    -1.15949    0.00100   -0.56658
  4 O     1.15952    0.00102   -0.56659
  5 O     0.00003   -0.01754   -0.17426
  6 O     0.00002   -0.01582    0.36894
  7 Ru   -0.00004    0.00069   -0.12723
  8 Ru    0.00006   -0.02294    0.16066
  9 O    -0.78854    0.00284    0.06696
 10 O     0.78876    0.00277    0.06702
 11 O    -0.00051   -0.01326   -0.09096
 12 O     0.00005   -0.00390    0.04256
 13 Ru   -0.00078   -0.13441    0.04252
 14 Ru    0.00076    0.00292   -0.02371
 15 O    -0.01323    0.00178    0.01125
 16 O     0.01329    0.00206    0.01094
 17 O     0.00446   -0.01997    0.11424
 18 O     0.00182    0.00725   -0.01769
 19 Ru   -0.00303    0.02743    0.16736
 20 Ru   -0.01300    0.13478   -1.20637
 21 O    -0.18921    0.25793    0.23482
 22 O     0.18667    0.25779    0.23712
 23 O     0.00638   -0.01170   -0.20869
 24 O     0.00002   -0.00235    1.98474
 25 Ru   -0.00012    0.01813   -2.40878
 26 Ru    0.00000    0.00122    1.51731
 27 O    -1.21558   -0.00279   -0.59293
 28 O     1.21565   -0.00279   -0.59293
 29 O     0.00010    0.00797   -0.25113
 30 O    -0.00003    0.00176    0.36094
 31 Ru    0.00002    0.01504   -0.15680
 32 Ru   -0.00035   -0.05289    0.18993
 33 O    -0.84903   -0.00233    0.01635
 34 O     0.84908   -0.00231    0.01629
 35 O    -0.00027   -0.01707   -0.13347
 36 O     0.00092   -0.03036   -0.02043
 37 Ru    0.00131    0.15148    0.02473
 38 Ru    0.00007   -0.00612   -0.01671
 39 O    -0.00585    0.00704    0.00100
 40 O     0.00570    0.00721    0.00044
 41 O    -0.00940    0.01493    0.08209
 42 O    -0.00027   -0.00789   -0.01847
 43 Ru   -0.02043   -0.00356    0.17308
 44 Ru    0.04560    0.00955    0.16082
 45 O    -0.19336   -0.28805    0.12372
 46 O     0.18804   -0.26647    0.14604
 47 O     0.02597    0.00696   -0.11048
 48 O     0.00003    0.02150    2.00262
 49 Ru   -0.00008   -0.01447   -2.39843
 50 Ru   -0.00004    0.00752    1.49315
 51 O    -1.21551    0.00182   -0.59230
 52 O     1.21552    0.00184   -0.59232
 53 O     0.00000    0.01025   -0.20778
 54 O     0.00001    0.01342    0.36906
 55 Ru    0.00013   -0.01416   -0.16918
 56 Ru    0.00001    0.07024    0.17209
 57 O    -0.86425   -0.00366    0.03996
 58 O     0.86414   -0.00373    0.03998
 59 O    -0.00058    0.02440   -0.11335
 60 O     0.00070    0.04083   -0.05203
 61 Ru    0.00063   -0.02144    0.01243
 62 Ru    0.00111   -0.00851   -0.01394
 63 O    -0.01050    0.00169   -0.00300
 64 O     0.01020    0.00172   -0.00281
 65 O    -0.00017    0.00360    0.05026
 66 O     0.00219    0.02408   -0.01507
 67 Ru   -0.01596   -0.01280    0.09952
 68 Ru    0.00295   -0.09763    0.06149
 69 O     0.03483    0.00195   -0.03590
 70 O    -0.03333    0.00028   -0.02908
 71 O     0.00279   -0.01051   -0.07299
 72 N    -0.09062    0.16585   -0.17712
 73 O     0.10234   -0.20641   -0.13658
 74 N    -0.01336    0.04062    0.27365

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.316703    3.273426   24.086630    ( 0.0000,  0.0000,  0.0000)
  73 O      2.578857    3.801000   25.065411    ( 0.0000,  0.0000,  0.0000)
  74 N      3.309207    3.030712   25.816872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.414892   9.423069  32.829784
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:49:26  -2.65   +inf  -527.298388    3      1      
iter:   2  13:52:48  -3.31  -3.31  -527.485464    3      1      
iter:   3  13:56:08  -3.65  -2.49  -527.304921    3      1      
iter:   4  13:59:23  -3.90  -3.06  -527.305125    3      1      
iter:   5  14:02:32  -4.04  -3.33  -527.303860    3      1      
iter:   6  14:05:38  -4.24  -4.05  -527.302120    2      1      
iter:   7  14:08:40  -4.38  -3.91  -527.301212    2      1      
iter:   8  14:11:43  -4.69  -3.99  -527.301626    2      1      
iter:   9  14:14:45  -5.12  -4.27  -527.300519    2      1      
iter:  10  14:17:47  -5.42  -3.74  -527.305020    2      1      
iter:  11  14:20:55  -5.53  -3.61  -527.301690    2      1      
iter:  12  14:24:18  -5.51  -4.07  -527.302734    3      1      
iter:  13  14:27:40  -5.94  -4.18  -527.302364    2      1      
iter:  14  14:31:02  -6.43  -4.48  -527.302222    2      1      
iter:  15  14:34:24  -6.67  -4.67  -527.301675    2      1      
iter:  16  14:37:45  -6.93  -4.42  -527.302698    2      1      
iter:  17  14:41:07  -6.82  -4.20  -527.301778    2      1      
iter:  18  14:44:28  -7.07  -4.75  -527.302087    2      1      
iter:  19  14:47:50  -7.12  -4.56  -527.301874    2      1      
iter:  20  14:51:11  -7.35  -4.93  -527.301925    2      1      
iter:  21  14:54:32  -7.42  -5.20  -527.301879    2      1      

Converged after 21 iterations.

Dipole moment: (-54.282312, -38.208483, 0.181702) |e|*Ang

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

Kinetic:       +325.017750
Potential:     -489.503787
External:        +0.000000
XC:            -378.432616
Entropy (-ST):   -1.878315
Local:          +16.555931
--------------------------
Free energy:   -528.241036
Extrapolated:  -527.301879

Fermi level: -5.67383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.68345    0.11645
  0   343     -5.67396    0.11118
  0   344     -5.66171    0.10438
  0   345     -5.65880    0.10277

  1   342     -5.79197    0.34009
  1   343     -5.70245    0.25380
  1   344     -5.67973    0.22877
  1   345     -5.64912    0.19490



Forces in eV/Ang:
  0 O     0.00002   -0.01859    2.00440
  1 Ru    0.00004   -0.00435   -2.37974
  2 Ru   -0.00006   -0.00925    1.49232
  3 O    -1.15959    0.00079   -0.56651
  4 O     1.15962    0.00081   -0.56653
  5 O     0.00002   -0.01777   -0.17412
  6 O     0.00002   -0.01590    0.36901
  7 Ru   -0.00004    0.00040   -0.12752
  8 Ru    0.00006   -0.02312    0.16045
  9 O    -0.78860    0.00276    0.06687
 10 O     0.78883    0.00270    0.06693
 11 O    -0.00051   -0.01329   -0.09099
 12 O     0.00004   -0.00403    0.04232
 13 Ru   -0.00082   -0.13418    0.04143
 14 Ru    0.00077    0.00285   -0.02436
 15 O    -0.01318    0.00171    0.01091
 16 O     0.01324    0.00199    0.01059
 17 O     0.00469   -0.01994    0.11295
 18 O     0.00181    0.00721   -0.01778
 19 Ru   -0.00287    0.02752    0.16599
 20 Ru   -0.01433    0.13728   -1.19898
 21 O    -0.18945    0.25815    0.23404
 22 O     0.18685    0.25807    0.23644
 23 O     0.00667   -0.01191   -0.21040
 24 O     0.00002   -0.00189    1.98418
 25 Ru   -0.00012    0.01823   -2.40898
 26 Ru    0.00000    0.00172    1.51775
 27 O    -1.21573   -0.00274   -0.59290
 28 O     1.21579   -0.00275   -0.59290
 29 O     0.00010    0.00825   -0.25098
 30 O    -0.00003    0.00185    0.36095
 31 Ru    0.00002    0.01511   -0.15703
 32 Ru   -0.00035   -0.05262    0.18970
 33 O    -0.84909   -0.00231    0.01630
 34 O     0.84914   -0.00229    0.01625
 35 O    -0.00027   -0.01701   -0.13348
 36 O     0.00093   -0.03011   -0.02061
 37 Ru    0.00128    0.15122    0.02401
 38 Ru    0.00007   -0.00600   -0.01730
 39 O    -0.00587    0.00706    0.00065
 40 O     0.00573    0.00724    0.00008
 41 O    -0.00939    0.01467    0.08221
 42 O    -0.00031   -0.00769   -0.01853
 43 Ru   -0.01971   -0.00302    0.17298
 44 Ru    0.04514    0.00956    0.16472
 45 O    -0.19382   -0.28794    0.12277
 46 O     0.18831   -0.26620    0.14460
 47 O     0.02597    0.00715   -0.11326
 48 O     0.00003    0.02142    2.00197
 49 Ru   -0.00008   -0.01409   -2.39925
 50 Ru   -0.00004    0.00741    1.49366
 51 O    -1.21559    0.00198   -0.59224
 52 O     1.21560    0.00200   -0.59225
 53 O     0.00000    0.01020   -0.20761
 54 O     0.00001    0.01342    0.36888
 55 Ru    0.00014   -0.01394   -0.16950
 56 Ru    0.00001    0.07015    0.17174
 57 O    -0.86432   -0.00361    0.03987
 58 O     0.86421   -0.00369    0.03989
 59 O    -0.00058    0.02440   -0.11341
 60 O     0.00070    0.04064   -0.05201
 61 Ru    0.00064   -0.02138    0.01152
 62 Ru    0.00111   -0.00858   -0.01450
 63 O    -0.01047    0.00172   -0.00335
 64 O     0.01017    0.00176   -0.00316
 65 O    -0.00017    0.00366    0.04981
 66 O     0.00218    0.02396   -0.01518
 67 Ru   -0.01594   -0.01353    0.09940
 68 Ru    0.00291   -0.09839    0.06186
 69 O     0.03472    0.00206   -0.03701
 70 O    -0.03313    0.00042   -0.03032
 71 O     0.00282   -0.01045   -0.07416
 72 N    -0.14531    0.17307   -0.16008
 73 O     0.07364   -0.20793   -0.23086
 74 N     0.06158    0.02766    0.38022

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.315279    3.267135   24.087019    ( 0.0000,  0.0000,  0.0000)
  73 O      2.569324    3.777560   25.073249    ( 0.0000,  0.0000,  0.0000)
  74 N      3.313781    3.011990   25.813469    ( 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  15:26:58  -2.65   +inf  -527.327293    3      1      
iter:   2  15:30:00  -3.14  -2.93  -528.408447    2      1      
iter:   3  15:33:01  -3.49  -2.01  -527.306168    3      1      
iter:   4  15:36:05  -3.79  -3.03  -527.302619    3      1      
iter:   5  15:39:26  -3.95  -3.97  -527.302565    2      1      
iter:   6  15:42:49  -4.23  -3.80  -527.303539    3      1      
iter:   7  15:46:10  -4.47  -3.56  -527.301080    3      1      
iter:   8  15:49:34  -5.05  -4.10  -527.300826    2      1      
iter:   9  15:52:55  -5.23  -4.22  -527.304537    2      1      
iter:  10  15:56:16  -5.28  -3.54  -527.299248    2      1      
iter:  11  15:59:38  -5.64  -3.75  -527.300128    2      1      
iter:  12  16:02:59  -5.63  -4.16  -527.300467    2      1      
iter:  13  16:06:21  -5.85  -4.05  -527.300297    2      1      
iter:  14  16:09:41  -6.28  -4.43  -527.300600    2      1      
iter:  15  16:13:02  -6.51  -4.64  -527.301434    1      1      
iter:  16  16:16:22  -6.95  -4.18  -527.300282    2      1      
iter:  17  16:19:35  -6.85  -4.31  -527.300813    2      1      
iter:  18  16:22:44  -6.91  -4.73  -527.300809    2      1      
iter:  19  16:25:50  -6.86  -4.77  -527.300788    2      1      
iter:  20  16:28:57  -7.14  -4.85  -527.300847    2      1      
iter:  21  16:32:04  -7.17  -4.97  -527.301099    2      1      
iter:  22  16:35:11  -7.22  -4.51  -527.300315    2      1      
iter:  23  16:38:19  -7.26  -4.33  -527.300748    2      1      
iter:  24  16:41:26  -7.39  -5.08  -527.300724    2      1      
iter:  25  16:44:32  -7.62  -5.07  -527.300731    2      1      

Converged after 25 iterations.

Dipole moment: (-54.283738, -38.209685, 0.182609) |e|*Ang

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

Kinetic:       +324.934258
Potential:     -489.443488
External:        +0.000000
XC:            -378.407761
Entropy (-ST):   -1.881056
Local:          +16.556788
--------------------------
Free energy:   -528.241259
Extrapolated:  -527.300731

Fermi level: -5.67291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.68235    0.11635
  0   343     -5.67274    0.11102
  0   344     -5.66082    0.10440
  0   345     -5.65789    0.10278

  1   342     -5.79092    0.33999
  1   343     -5.70161    0.25389
  1   344     -5.67873    0.22869
  1   345     -5.64826    0.19498



Forces in eV/Ang:
  0 O     0.00002   -0.01840    2.00479
  1 Ru    0.00005   -0.00416   -2.37896
  2 Ru   -0.00006   -0.00907    1.49217
  3 O    -1.15952    0.00087   -0.56662
  4 O     1.15955    0.00089   -0.56664
  5 O     0.00002   -0.01765   -0.17421
  6 O     0.00002   -0.01586    0.36918
  7 Ru   -0.00004    0.00052   -0.12715
  8 Ru    0.00007   -0.02304    0.16091
  9 O    -0.78859    0.00280    0.06698
 10 O     0.78882    0.00273    0.06704
 11 O    -0.00051   -0.01329   -0.09102
 12 O     0.00003   -0.00403    0.04236
 13 Ru   -0.00084   -0.13365    0.04133
 14 Ru    0.00076    0.00290   -0.02407
 15 O    -0.01315    0.00173    0.01105
 16 O     0.01321    0.00201    0.01074
 17 O     0.00486   -0.01982    0.11242
 18 O     0.00179    0.00731   -0.01805
 19 Ru   -0.00279    0.02771    0.16755
 20 Ru   -0.01511    0.13927   -1.19295
 21 O    -0.18989    0.25829    0.23421
 22 O     0.18727    0.25827    0.23667
 23 O     0.00685   -0.01181   -0.21090
 24 O     0.00002   -0.00208    1.98455
 25 Ru   -0.00012    0.01819   -2.40838
 26 Ru    0.00000    0.00151    1.51760
 27 O    -1.21564   -0.00276   -0.59299
 28 O     1.21570   -0.00276   -0.59299
 29 O     0.00010    0.00812   -0.25105
 30 O    -0.00003    0.00182    0.36113
 31 Ru    0.00002    0.01509   -0.15668
 32 Ru   -0.00035   -0.05270    0.19016
 33 O    -0.84907   -0.00232    0.01640
 34 O     0.84912   -0.00230    0.01635
 35 O    -0.00027   -0.01703   -0.13352
 36 O     0.00094   -0.03001   -0.02046
 37 Ru    0.00128    0.15077    0.02421
 38 Ru    0.00006   -0.00612   -0.01702
 39 O    -0.00591    0.00706    0.00078
 40 O     0.00577    0.00724    0.00021
 41 O    -0.00932    0.01432    0.08275
 42 O    -0.00034   -0.00767   -0.01882
 43 Ru   -0.01918   -0.00277    0.17587
 44 Ru    0.04458    0.00949    0.16655
 45 O    -0.19436   -0.28762    0.12298
 46 O     0.18863   -0.26580    0.14426
 47 O     0.02603    0.00707   -0.11469
 48 O     0.00003    0.02142    2.00239
 49 Ru   -0.00007   -0.01425   -2.39844
 50 Ru   -0.00004    0.00743    1.49349
 51 O    -1.21552    0.00191   -0.59234
 52 O     1.21553    0.00193   -0.59236
 53 O    -0.00000    0.01020   -0.20765
 54 O     0.00001    0.01341    0.36914
 55 Ru    0.00014   -0.01404   -0.16912
 56 Ru    0.00002    0.07016    0.17227
 57 O    -0.86431   -0.00364    0.03997
 58 O     0.86419   -0.00372    0.03999
 59 O    -0.00057    0.02441   -0.11343
 60 O     0.00071    0.04047   -0.05167
 61 Ru    0.00065   -0.02145    0.01157
 62 Ru    0.00109   -0.00853   -0.01419
 63 O    -0.01045    0.00170   -0.00319
 64 O     0.01016    0.00175   -0.00300
 65 O    -0.00017    0.00376    0.04989
 66 O     0.00215    0.02387   -0.01550
 67 Ru   -0.01581   -0.01408    0.10195
 68 Ru    0.00290   -0.09890    0.06177
 69 O     0.03437    0.00208   -0.03697
 70 O    -0.03275    0.00043   -0.03038
 71 O     0.00284   -0.01048   -0.07464
 72 N    -0.17784    0.19176   -0.13441
 73 O     0.12731   -0.24914   -0.25039
 74 N     0.06256   -0.01169    0.34494

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.312619    3.263111   24.087628    ( 0.0000,  0.0000,  0.0000)
  73 O      2.562494    3.754670   25.079444    ( 0.0000,  0.0000,  0.0000)
  74 N      3.317436    2.995493   25.810383    ( 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  16:52:17  -2.71   +inf  -527.338369    3      1      
iter:   2  16:55:39  -3.17  -2.94  -528.253713    3      1      
iter:   3  16:59:00  -3.44  -2.05  -527.343222    3      1      
iter:   4  17:02:22  -3.90  -2.88  -527.316746    3      1      
iter:   5  17:05:43  -4.13  -3.30  -527.313419    3      1      
iter:   6  17:09:04  -4.42  -3.34  -527.303083    3      1      
iter:   7  17:12:25  -4.43  -3.80  -527.300075    2      1      
iter:   8  17:15:45  -4.86  -3.77  -527.302995    3      1      
iter:   9  17:19:07  -4.72  -4.09  -527.304036    3      1      
iter:  10  17:22:28  -5.05  -3.67  -527.301739    2      1      
iter:  11  17:25:49  -5.32  -4.28  -527.302259    2      1      
iter:  12  17:29:10  -5.55  -4.24  -527.301020    2      1      
iter:  13  17:32:31  -5.70  -3.93  -527.302538    3      1      
iter:  14  17:35:51  -5.87  -4.19  -527.301516    2      1      
iter:  15  17:39:05  -6.32  -4.22  -527.302345    2      1      
iter:  16  17:42:19  -6.59  -4.42  -527.301825    2      1      
iter:  17  17:45:32  -6.87  -4.51  -527.301961    2      1      
iter:  18  17:48:40  -7.11  -4.75  -527.302001    2      1      
iter:  19  17:51:47  -7.16  -4.81  -527.302298    2      1      
iter:  20  17:54:54  -7.44  -4.64  -527.302000    2      1      

Converged after 20 iterations.

Dipole moment: (-54.286508, -38.211778, 0.188877) |e|*Ang

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

Kinetic:       +325.143218
Potential:     -489.594692
External:        +0.000000
XC:            -378.469931
Entropy (-ST):   -1.880293
Local:          +16.559552
--------------------------
Free energy:   -528.242147
Extrapolated:  -527.302000

Fermi level: -5.66744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67686    0.11634
  0   343     -5.66732    0.11105
  0   344     -5.65534    0.10440
  0   345     -5.65236    0.10275

  1   342     -5.78552    0.34004
  1   343     -5.69608    0.25383
  1   344     -5.67329    0.22872
  1   345     -5.64274    0.19492



Forces in eV/Ang:
  0 O     0.00002   -0.01808    2.00428
  1 Ru    0.00005   -0.00354   -2.37939
  2 Ru   -0.00006   -0.00866    1.49250
  3 O    -1.15975    0.00113   -0.56657
  4 O     1.15978    0.00115   -0.56658
  5 O     0.00002   -0.01736   -0.17434
  6 O     0.00002   -0.01574    0.36900
  7 Ru   -0.00004    0.00097   -0.12725
  8 Ru    0.00007   -0.02278    0.16067
  9 O    -0.78862    0.00291    0.06698
 10 O     0.78885    0.00285    0.06704
 11 O    -0.00052   -0.01323   -0.09126
 12 O     0.00004   -0.00395    0.04213
 13 Ru   -0.00082   -0.13316    0.04056
 14 Ru    0.00076    0.00316   -0.02468
 15 O    -0.01316    0.00187    0.01075
 16 O     0.01322    0.00215    0.01043
 17 O     0.00486   -0.01978    0.11205
 18 O     0.00183    0.00765   -0.01796
 19 Ru   -0.00271    0.02825    0.16649
 20 Ru   -0.01530    0.14046   -1.18994
 21 O    -0.18998    0.25852    0.23373
 22 O     0.18728    0.25871    0.23639
 23 O     0.00753   -0.01175   -0.20988
 24 O     0.00002   -0.00260    1.98408
 25 Ru   -0.00012    0.01799   -2.40930
 26 Ru    0.00000    0.00091    1.51789
 27 O    -1.21582   -0.00284   -0.59289
 28 O     1.21589   -0.00285   -0.59289
 29 O     0.00010    0.00770   -0.25115
 30 O    -0.00003    0.00166    0.36106
 31 Ru    0.00002    0.01495   -0.15684
 32 Ru   -0.00035   -0.05307    0.18997
 33 O    -0.84910   -0.00235    0.01636
 34 O     0.84915   -0.00233    0.01631
 35 O    -0.00027   -0.01712   -0.13373
 36 O     0.00094   -0.03015   -0.02067
 37 Ru    0.00128    0.15056    0.02362
 38 Ru    0.00006   -0.00647   -0.01762
 39 O    -0.00597    0.00705    0.00049
 40 O     0.00582    0.00722   -0.00008
 41 O    -0.00920    0.01401    0.08264
 42 O    -0.00031   -0.00806   -0.01878
 43 Ru   -0.01895   -0.00283    0.17516
 44 Ru    0.04397    0.00979    0.16890
 45 O    -0.19455   -0.28732    0.12196
 46 O     0.18840   -0.26578    0.14373
 47 O     0.02647    0.00698   -0.11333
 48 O     0.00003    0.02159    2.00202
 49 Ru   -0.00007   -0.01465   -2.39860
 50 Ru   -0.00004    0.00764    1.49366
 51 O    -1.21578    0.00173   -0.59231
 52 O     1.21579    0.00175   -0.59233
 53 O    -0.00000    0.01032   -0.20772
 54 O     0.00001    0.01345    0.36925
 55 Ru    0.00014   -0.01435   -0.16918
 56 Ru    0.00002    0.07029    0.17214
 57 O    -0.86433   -0.00373    0.03999
 58 O     0.86422   -0.00381    0.04001
 59 O    -0.00057    0.02444   -0.11365
 60 O     0.00071    0.04048   -0.05185
 61 Ru    0.00063   -0.02168    0.01090
 62 Ru    0.00108   -0.00844   -0.01492
 63 O    -0.01043    0.00158   -0.00355
 64 O     0.01014    0.00162   -0.00337
 65 O    -0.00016    0.00382    0.04930
 66 O     0.00215    0.02390   -0.01541
 67 Ru   -0.01565   -0.01466    0.10168
 68 Ru    0.00293   -0.09927    0.06293
 69 O     0.03428    0.00195   -0.03746
 70 O    -0.03278    0.00018   -0.03078
 71 O     0.00297   -0.01049   -0.07372
 72 N    -0.13842    0.20817   -0.22027
 73 O     0.07437   -0.13119   -0.26071
 74 N     0.13898   -0.07132    0.48409

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.310769    3.259120   24.083745    ( 0.0000,  0.0000,  0.0000)
  73 O      2.556111    3.731728   25.085904    ( 0.0000,  0.0000,  0.0000)
  74 N      3.322233    2.977935   25.811538    ( 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  18:33:16  -2.68   +inf  -527.312610    3      1      
iter:   2  18:36:37  -3.28  -3.09  -527.533021    3      1      
iter:   3  18:39:59  -3.55  -2.35  -527.378420    2      1      
iter:   4  18:43:16  -3.83  -2.74  -527.312162    3      1      
iter:   5  18:46:30  -4.09  -3.16  -527.310302    3      1      
iter:   6  18:49:44  -4.26  -3.95  -527.308980    2      1      
iter:   7  18:52:53  -4.60  -3.97  -527.307505    2      1      
iter:   8  18:56:03  -4.45  -3.94  -527.306206    2      1      
iter:   9  18:59:10  -4.95  -4.11  -527.311353    2      1      
iter:  10  19:02:17  -5.11  -3.47  -527.306165    2      1      
iter:  11  19:05:24  -5.47  -4.08  -527.306662    2      1      
iter:  12  19:08:26  -5.67  -4.09  -527.307470    3      1      
iter:  13  19:11:28  -5.79  -3.95  -527.306882    2      1      
iter:  14  19:14:33  -5.71  -4.46  -527.306919    2      1      
iter:  15  19:17:55  -6.31  -4.62  -527.307301    2      1      
iter:  16  19:21:17  -6.57  -4.40  -527.306501    2      1      
iter:  17  19:24:39  -6.59  -4.29  -527.306988    2      1      
iter:  18  19:28:00  -6.95  -4.57  -527.307061    2      1      
iter:  19  19:31:21  -6.78  -4.61  -527.306909    2      1      
iter:  20  19:34:43  -7.04  -4.94  -527.306920    2      1      
iter:  21  19:38:01  -7.19  -5.08  -527.307073    2      1      
iter:  22  19:41:20  -7.35  -4.79  -527.306656    2      1      
iter:  23  19:44:39  -7.66  -4.55  -527.306927    2      1      

Converged after 23 iterations.

Dipole moment: (-54.287520, -38.213299, 0.190818) |e|*Ang

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

Kinetic:       +324.800878
Potential:     -489.357976
External:        +0.000000
XC:            -378.370024
Entropy (-ST):   -1.877774
Local:          +16.559082
--------------------------
Free energy:   -528.245814
Extrapolated:  -527.306927

Fermi level: -5.66547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67485    0.11632
  0   343     -5.66530    0.11101
  0   344     -5.65336    0.10439
  0   345     -5.65040    0.10275

  1   342     -5.78343    0.33994
  1   343     -5.69428    0.25401
  1   344     -5.67127    0.22866
  1   345     -5.64083    0.19498



Forces in eV/Ang:
  0 O     0.00002   -0.01817    2.00473
  1 Ru    0.00005   -0.00363   -2.37767
  2 Ru   -0.00005   -0.00880    1.49231
  3 O    -1.15936    0.00108   -0.56643
  4 O     1.15938    0.00111   -0.56645
  5 O     0.00002   -0.01748   -0.17417
  6 O     0.00002   -0.01580    0.36931
  7 Ru   -0.00004    0.00085   -0.12675
  8 Ru    0.00007   -0.02291    0.16140
  9 O    -0.78861    0.00290    0.06738
 10 O     0.78884    0.00283    0.06744
 11 O    -0.00051   -0.01325   -0.09084
 12 O     0.00004   -0.00399    0.04233
 13 Ru   -0.00081   -0.13301    0.04104
 14 Ru    0.00076    0.00299   -0.02406
 15 O    -0.01318    0.00180    0.01110
 16 O     0.01324    0.00207    0.01078
 17 O     0.00481   -0.01987    0.11196
 18 O     0.00178    0.00738   -0.01807
 19 Ru   -0.00276    0.02793    0.16685
 20 Ru   -0.01532    0.14095   -1.18750
 21 O    -0.19007    0.25839    0.23409
 22 O     0.18742    0.25855    0.23673
 23 O     0.00750   -0.01185   -0.21087
 24 O     0.00002   -0.00253    1.98454
 25 Ru   -0.00012    0.01795   -2.40743
 26 Ru    0.00000    0.00100    1.51767
 27 O    -1.21543   -0.00286   -0.59277
 28 O     1.21550   -0.00286   -0.59277
 29 O     0.00009    0.00779   -0.25095
 30 O    -0.00003    0.00170    0.36138
 31 Ru    0.00002    0.01492   -0.15635
 32 Ru   -0.00034   -0.05295    0.19069
 33 O    -0.84909   -0.00237    0.01675
 34 O     0.84914   -0.00236    0.01670
 35 O    -0.00027   -0.01709   -0.13332
 36 O     0.00092   -0.03005   -0.02035
 37 Ru    0.00128    0.15020    0.02414
 38 Ru    0.00007   -0.00635   -0.01705
 39 O    -0.00598    0.00704    0.00081
 40 O     0.00584    0.00721    0.00025
 41 O    -0.00900    0.01382    0.08296
 42 O    -0.00038   -0.00772   -0.01878
 43 Ru   -0.01871   -0.00270    0.17606
 44 Ru    0.04319    0.01052    0.16952
 45 O    -0.19499   -0.28688    0.12354
 46 O     0.18872   -0.26570    0.14428
 47 O     0.02617    0.00698   -0.11552
 48 O     0.00003    0.02162    2.00247
 49 Ru   -0.00007   -0.01453   -2.39684
 50 Ru   -0.00004    0.00768    1.49349
 51 O    -1.21539    0.00179   -0.59218
 52 O     1.21539    0.00182   -0.59219
 53 O    -0.00000    0.01034   -0.20752
 54 O     0.00001    0.01347    0.36956
 55 Ru    0.00014   -0.01421   -0.16867
 56 Ru    0.00001    0.07030    0.17289
 57 O    -0.86433   -0.00369    0.04038
 58 O     0.86422   -0.00377    0.04040
 59 O    -0.00056    0.02442   -0.11321
 60 O     0.00071    0.04038   -0.05147
 61 Ru    0.00060   -0.02142    0.01137
 62 Ru    0.00107   -0.00839   -0.01419
 63 O    -0.01047    0.00167   -0.00313
 64 O     0.01019    0.00171   -0.00295
 65 O    -0.00016    0.00390    0.04991
 66 O     0.00212    0.02388   -0.01545
 67 Ru   -0.01553   -0.01453    0.10224
 68 Ru    0.00291   -0.09951    0.06188
 69 O     0.03410    0.00200   -0.03724
 70 O    -0.03259    0.00043   -0.03071
 71 O     0.00290   -0.01038   -0.07480
 72 N    -0.22011    0.20620   -0.03215
 73 O     0.13789   -0.21026   -0.31824
 74 N     0.07388   -0.08184    0.30651

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.308493    3.255605   24.080487    ( 0.0000,  0.0000,  0.0000)
  73 O      2.549988    3.708577   25.092044    ( 0.0000,  0.0000,  0.0000)
  74 N      3.326727    2.960453   25.812448    ( 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  19:54:31  -2.69   +inf  -527.306718    3      1      
iter:   2  19:57:45  -3.33  -3.16  -527.669270    3      1      
iter:   3  20:00:59  -3.57  -2.34  -527.323711    3      1      
iter:   4  20:04:12  -3.94  -2.85  -527.316270    3      1      
iter:   5  20:07:20  -4.15  -3.44  -527.313892    3      1      
iter:   6  20:10:27  -4.28  -3.86  -527.312540    2      1      
iter:   7  20:13:34  -4.58  -3.87  -527.310797    3      1      
iter:   8  20:16:41  -4.49  -3.82  -527.310914    2      1      
iter:   9  20:19:43  -5.01  -4.18  -527.310184    2      1      
iter:  10  20:22:45  -5.40  -4.03  -527.311858    2      1      
iter:  11  20:25:46  -5.68  -4.03  -527.310389    2      1      
iter:  12  20:28:48  -5.80  -4.08  -527.312200    2      1      
iter:  13  20:31:53  -6.15  -4.09  -527.311246    2      1      
iter:  14  20:35:17  -6.47  -4.41  -527.311509    2      1      
iter:  15  20:38:41  -6.71  -4.47  -527.311213    2      1      
iter:  16  20:42:03  -6.84  -4.74  -527.311221    2      1      
iter:  17  20:45:28  -7.06  -4.73  -527.310833    2      1      
iter:  18  20:48:50  -7.47  -4.63  -527.311211    2      1      

Converged after 18 iterations.

Dipole moment: (-54.289526, -38.215486, 0.193408) |e|*Ang

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

Kinetic:       +324.567847
Potential:     -489.200844
External:        +0.000000
XC:            -378.297953
Entropy (-ST):   -1.875150
Local:          +16.557314
--------------------------
Free energy:   -528.248786
Extrapolated:  -527.311211

Fermi level: -5.66282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.67214    0.11629
  0   343     -5.66248    0.11092
  0   344     -5.65084    0.10447
  0   345     -5.64796    0.10287

  1   342     -5.78070    0.33988
  1   343     -5.69189    0.25430
  1   344     -5.66864    0.22869
  1   345     -5.63843    0.19526



Forces in eV/Ang:
  0 O     0.00001   -0.01844    2.00584
  1 Ru    0.00005   -0.00432   -2.37607
  2 Ru   -0.00005   -0.00911    1.49131
  3 O    -1.15929    0.00078   -0.56634
  4 O     1.15932    0.00080   -0.56636
  5 O     0.00002   -0.01767   -0.17454
  6 O     0.00002   -0.01584    0.36990
  7 Ru   -0.00004    0.00039   -0.12557
  8 Ru    0.00007   -0.02307    0.16263
  9 O    -0.78854    0.00277    0.06759
 10 O     0.78877    0.00270    0.06765
 11 O    -0.00051   -0.01328   -0.09089
 12 O     0.00006   -0.00404    0.04255
 13 Ru   -0.00077   -0.13320    0.04135
 14 Ru    0.00073    0.00289   -0.02360
 15 O    -0.01318    0.00169    0.01135
 16 O     0.01324    0.00196    0.01103
 17 O     0.00473   -0.01986    0.11266
 18 O     0.00176    0.00740   -0.01801
 19 Ru   -0.00301    0.02785    0.17007
 20 Ru   -0.01479    0.14072   -1.18548
 21 O    -0.19036    0.25812    0.23479
 22 O     0.18772    0.25829    0.23740
 23 O     0.00751   -0.01210   -0.21091
 24 O     0.00002   -0.00187    1.98554
 25 Ru   -0.00012    0.01833   -2.40542
 26 Ru    0.00000    0.00172    1.51678
 27 O    -1.21541   -0.00268   -0.59272
 28 O     1.21548   -0.00268   -0.59272
 29 O     0.00009    0.00827   -0.25135
 30 O    -0.00003    0.00186    0.36176
 31 Ru    0.00002    0.01518   -0.15510
 32 Ru   -0.00033   -0.05262    0.19182
 33 O    -0.84904   -0.00230    0.01700
 34 O     0.84908   -0.00229    0.01696
 35 O    -0.00027   -0.01702   -0.13340
 36 O     0.00091   -0.02991   -0.02001
 37 Ru    0.00133    0.15024    0.02458
 38 Ru    0.00005   -0.00617   -0.01655
 39 O    -0.00600    0.00711    0.00109
 40 O     0.00584    0.00728    0.00054
 41 O    -0.00876    0.01359    0.08390
 42 O    -0.00038   -0.00731   -0.01879
 43 Ru   -0.01883   -0.00268    0.17877
 44 Ru    0.04243    0.01221    0.16955
 45 O    -0.19505   -0.28632    0.12378
 46 O     0.18852   -0.26536    0.14421
 47 O     0.02622    0.00771   -0.11617
 48 O     0.00003    0.02127    2.00335
 49 Ru   -0.00007   -0.01423   -2.39577
 50 Ru   -0.00004    0.00728    1.49266
 51 O    -1.21527    0.00194   -0.59205
 52 O     1.21528    0.00197   -0.59207
 53 O    -0.00001    0.01008   -0.20800
 54 O     0.00001    0.01337    0.36973
 55 Ru    0.00014   -0.01401   -0.16762
 56 Ru    0.00001    0.07011    0.17395
 57 O    -0.86426   -0.00363    0.04055
 58 O     0.86415   -0.00371    0.04057
 59 O    -0.00056    0.02440   -0.11329
 60 O     0.00073    0.04026   -0.05115
 61 Ru    0.00059   -0.02121    0.01176
 62 Ru    0.00104   -0.00848   -0.01370
 63 O    -0.01048    0.00171   -0.00285
 64 O     0.01021    0.00175   -0.00266
 65 O    -0.00014    0.00392    0.05087
 66 O     0.00210    0.02351   -0.01543
 67 Ru   -0.01545   -0.01460    0.10680
 68 Ru    0.00304   -0.10005    0.06163
 69 O     0.03383    0.00206   -0.03661
 70 O    -0.03242    0.00050   -0.03012
 71 O     0.00293   -0.01080   -0.07470
 72 N    -0.23917    0.22356    0.12405
 73 O     0.23572   -0.23587   -0.37972
 74 N     0.11622   -0.03800    0.21322

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                O                 
            O    N                
                                  
          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      3.305526    3.253582   24.077008    ( 0.0000,  0.0000,  0.0000)
  73 O      2.546853    3.684944   25.096426    ( 0.0000,  0.0000,  0.0000)
  74 N      3.332309    2.943642   25.815328    ( 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  21:15:59  -2.68   +inf  -527.406655    3      1      
iter:   2  21:19:13  -2.60  -2.51  -534.418920    3      1      
iter:   3  21:22:24  -2.86  -1.68  -527.366979    3      1      
iter:   4  21:25:29  -3.37  -2.79  -527.342369    3      1      
iter:   5  21:28:31  -3.89  -2.98  -527.323922    3      1      
iter:   6  21:31:32  -4.16  -3.58  -527.318648    2      1      
iter:   7  21:34:33  -4.54  -3.43  -527.321875    2      1      
iter:   8  21:37:35  -4.27  -3.60  -527.317120    2      1      
iter:   9  21:40:37  -4.67  -4.08  -527.316940    2      1      
iter:  10  21:43:38  -4.91  -4.00  -527.318460    2      1      
iter:  11  21:46:53  -5.13  -3.96  -527.318480    2      1      
iter:  12  21:50:16  -5.30  -3.94  -527.316929    2      1      
iter:  13  21:53:38  -5.75  -4.02  -527.317985    2      1      
iter:  14  21:57:00  -5.95  -4.25  -527.317515    2      1      
iter:  15  22:00:20  -5.86  -4.40  -527.317291    2      1      
iter:  16  22:03:41  -6.31  -4.55  -527.317630    2      1      
iter:  17  22:07:03  -6.64  -4.51  -527.317513    2      1      
iter:  18  22:10:24  -6.76  -4.63  -527.317098    2      1      
iter:  19  22:13:45  -6.93  -4.35  -527.317678    2      1      
iter:  20  22:17:03  -6.97  -4.66  -527.317470    2      1      
iter:  21  22:20:21  -7.12  -4.96  -527.317498    2      1      
iter:  22  22:23:39  -7.32  -5.06  -527.317604    2      1      
iter:  23  22:26:54  -7.46  -4.90  -527.317561    2      1      

Converged after 23 iterations.

Dipole moment: (-54.291324, -38.217942, 0.198969) |e|*Ang

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

Kinetic:       +324.393460
Potential:     -489.072437
External:        +0.000000
XC:            -378.258416
Entropy (-ST):   -1.870376
Local:          +16.555020
--------------------------
Free energy:   -528.252749
Extrapolated:  -527.317561

Fermi level: -5.65796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66750    0.11641
  0   343     -5.65808    0.11118
  0   344     -5.64585    0.10439
  0   345     -5.64294    0.10278

  1   342     -5.77592    0.33994
  1   343     -5.68694    0.25419
  1   344     -5.66381    0.22872
  1   345     -5.63340    0.19507



Forces in eV/Ang:
  0 O     0.00001   -0.01836    2.00456
  1 Ru    0.00004   -0.00403   -2.37591
  2 Ru   -0.00005   -0.00902    1.49289
  3 O    -1.15926    0.00094   -0.56622
  4 O     1.15929    0.00096   -0.56623
  5 O     0.00002   -0.01762   -0.17420
  6 O     0.00002   -0.01584    0.37023
  7 Ru   -0.00004    0.00056   -0.12586
  8 Ru    0.00007   -0.02302    0.16228
  9 O    -0.78868    0.00282    0.06762
 10 O     0.78889    0.00276    0.06768
 11 O    -0.00051   -0.01327   -0.09082
 12 O     0.00007   -0.00400    0.04220
 13 Ru   -0.00075   -0.13325    0.04089
 14 Ru    0.00075    0.00293   -0.02421
 15 O    -0.01330    0.00174    0.01101
 16 O     0.01335    0.00200    0.01069
 17 O     0.00449   -0.01991    0.11200
 18 O     0.00175    0.00739   -0.01833
 19 Ru   -0.00292    0.02753    0.16671
 20 Ru   -0.01417    0.13999   -1.18773
 21 O    -0.19018    0.25814    0.23383
 22 O     0.18756    0.25846    0.23665
 23 O     0.00845   -0.01200   -0.21029
 24 O     0.00002   -0.00214    1.98430
 25 Ru   -0.00011    0.01817   -2.40541
 26 Ru   -0.00000    0.00143    1.51831
 27 O    -1.21537   -0.00279   -0.59259
 28 O     1.21543   -0.00280   -0.59259
 29 O     0.00009    0.00805   -0.25095
 30 O    -0.00002    0.00178    0.36218
 31 Ru    0.00003    0.01508   -0.15540
 32 Ru   -0.00031   -0.05274    0.19151
 33 O    -0.84917   -0.00233    0.01702
 34 O     0.84921   -0.00232    0.01698
 35 O    -0.00028   -0.01705   -0.13332
 36 O     0.00088   -0.03008   -0.02033
 37 Ru    0.00134    0.15019    0.02401
 38 Ru    0.00008   -0.00626   -0.01717
 39 O    -0.00608    0.00709    0.00077
 40 O     0.00591    0.00724    0.00022
 41 O    -0.00852    0.01340    0.08263
 42 O    -0.00037   -0.00746   -0.01903
 43 Ru   -0.01860   -0.00265    0.17533
 44 Ru    0.04142    0.01344    0.16899
 45 O    -0.19517   -0.28587    0.12355
 46 O     0.18818   -0.26577    0.14457
 47 O     0.02655    0.00730   -0.11527
 48 O     0.00003    0.02144    2.00216
 49 Ru   -0.00007   -0.01433   -2.39539
 50 Ru   -0.00004    0.00746    1.49417
 51 O    -1.21529    0.00188   -0.59196
 52 O     1.21530    0.00190   -0.59198
 53 O    -0.00001    0.01023   -0.20764
 54 O     0.00001    0.01343    0.37023
 55 Ru    0.00013   -0.01407   -0.16786
 56 Ru    0.00001    0.07019    0.17367
 57 O    -0.86440   -0.00366    0.04058
 58 O     0.86431   -0.00372    0.04061
 59 O    -0.00056    0.02441   -0.11322
 60 O     0.00073    0.04038   -0.05165
 61 Ru    0.00051   -0.02107    0.01122
 62 Ru    0.00105   -0.00842   -0.01431
 63 O    -0.01057    0.00170   -0.00317
 64 O     0.01031    0.00173   -0.00299
 65 O    -0.00013    0.00396    0.04995
 66 O     0.00207    0.02368   -0.01564
 67 Ru   -0.01505   -0.01432    0.10338
 68 Ru    0.00298   -0.10013    0.06130
 69 O     0.03375    0.00201   -0.03739
 70 O    -0.03251    0.00043   -0.03081
 71 O     0.00298   -0.01063   -0.07504
 72 N    -0.22774    0.18352    0.18725
 73 O     0.23164   -0.20617   -0.33837
 74 N     0.05532   -0.00890    0.10464

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ON                
            O    N                
                                  
          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      3.302625    3.251402   24.073549    ( 0.0000,  0.0000,  0.0000)
  73 O      2.543554    3.661322   25.101073    ( 0.0000,  0.0000,  0.0000)
  74 N      3.337658    2.926810   25.818028    ( 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  22:49:39  -2.69   +inf  -527.344809    2      1      
iter:   2  22:52:45  -3.02  -2.75  -529.259763    3      1      
iter:   3  22:56:08  -3.25  -1.97  -527.341805    3      1      
iter:   4  22:59:29  -3.58  -2.87  -527.338165    3      1      
iter:   5  23:02:51  -4.03  -3.12  -527.326110    3      1      
iter:   6  23:06:12  -4.31  -3.69  -527.321606    3      1      
iter:   7  23:09:35  -4.45  -3.63  -527.323048    3      1      
iter:   8  23:12:57  -4.43  -3.72  -527.320558    2      1      
iter:   9  23:16:18  -4.78  -4.01  -527.321071    2      1      
iter:  10  23:19:40  -5.22  -4.04  -527.322406    2      1      
iter:  11  23:23:01  -5.57  -4.11  -527.321284    2      1      
iter:  12  23:26:23  -5.85  -4.13  -527.321840    2      1      
iter:  13  23:29:44  -5.86  -4.12  -527.322872    2      1      
iter:  14  23:33:07  -6.03  -4.00  -527.322233    2      1      
iter:  15  23:36:17  -6.54  -4.37  -527.321699    2      1      
iter:  16  23:39:24  -6.95  -4.63  -527.322003    2      1      
iter:  17  23:42:33  -7.22  -4.66  -527.321842    2      1      
iter:  18  23:45:35  -7.28  -4.75  -527.321645    2      1      
iter:  19  23:48:37  -7.42  -4.72  -527.321790    2      1      

Converged after 19 iterations.

Dipole moment: (-54.293419, -38.220619, 0.204458) |e|*Ang

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

Kinetic:       +324.253680
Potential:     -488.980930
External:        +0.000000
XC:            -378.214099
Entropy (-ST):   -1.866691
Local:          +16.552904
--------------------------
Free energy:   -528.255136
Extrapolated:  -527.321790

Fermi level: -5.65310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.66278    0.11648
  0   343     -5.65348    0.11132
  0   344     -5.64099    0.10439
  0   345     -5.63807    0.10278

  1   342     -5.77120    0.34005
  1   343     -5.68208    0.25420
  1   344     -5.65903    0.22880
  1   345     -5.62853    0.19506



Forces in eV/Ang:
  0 O     0.00001   -0.01831    2.00456
  1 Ru    0.00004   -0.00391   -2.37601
  2 Ru   -0.00005   -0.00895    1.49266
  3 O    -1.15942    0.00096   -0.56615
  4 O     1.15945    0.00098   -0.56616
  5 O     0.00002   -0.01758   -0.17415
  6 O     0.00002   -0.01582    0.37008
  7 Ru   -0.00003    0.00063   -0.12595
  8 Ru    0.00007   -0.02299    0.16216
  9 O    -0.78871    0.00281    0.06767
 10 O     0.78892    0.00275    0.06773
 11 O    -0.00051   -0.01327   -0.09088
 12 O     0.00009   -0.00394    0.04219
 13 Ru   -0.00071   -0.13371    0.04062
 14 Ru    0.00073    0.00296   -0.02466
 15 O    -0.01325    0.00171    0.01108
 16 O     0.01328    0.00196    0.01076
 17 O     0.00423   -0.01985    0.11224
 18 O     0.00175    0.00743   -0.01788
 19 Ru   -0.00321    0.02728    0.16728
 20 Ru   -0.01280    0.13889   -1.18716
 21 O    -0.18972    0.25796    0.23411
 22 O     0.18714    0.25831    0.23693
 23 O     0.00863   -0.01199   -0.20865
 24 O     0.00002   -0.00226    1.98435
 25 Ru   -0.00011    0.01811   -2.40558
 26 Ru   -0.00000    0.00132    1.51807
 27 O    -1.21553   -0.00280   -0.59250
 28 O     1.21559   -0.00280   -0.59250
 29 O     0.00008    0.00801   -0.25093
 30 O    -0.00002    0.00178    0.36209
 31 Ru    0.00003    0.01507   -0.15551
 32 Ru   -0.00029   -0.05277    0.19142
 33 O    -0.84922   -0.00231    0.01708
 34 O     0.84925   -0.00230    0.01703
 35 O    -0.00028   -0.01701   -0.13339
 36 O     0.00087   -0.03016   -0.02034
 37 Ru    0.00140    0.15057    0.02366
 38 Ru    0.00008   -0.00619   -0.01747
 39 O    -0.00601    0.00714    0.00086
 40 O     0.00583    0.00728    0.00033
 41 O    -0.00827    0.01322    0.08261
 42 O    -0.00037   -0.00723   -0.01855
 43 Ru   -0.01912   -0.00258    0.17547
 44 Ru    0.04070    0.01536    0.16936
 45 O    -0.19483   -0.28524    0.12436
 46 O     0.18753   -0.26577    0.14518
 47 O     0.02653    0.00747   -0.11399
 48 O     0.00003    0.02150    2.00224
 49 Ru   -0.00007   -0.01441   -2.39538
 50 Ru   -0.00004    0.00752    1.49391
 51 O    -1.21543    0.00187   -0.59188
 52 O     1.21544    0.00189   -0.59189
 53 O    -0.00001    0.01024   -0.20764
 54 O     0.00001    0.01342    0.37017
 55 Ru    0.00013   -0.01412   -0.16789
 56 Ru    0.00000    0.07019    0.17364
 57 O    -0.86441   -0.00367    0.04066
 58 O     0.86432   -0.00373    0.04068
 59 O    -0.00056    0.02437   -0.11327
 60 O     0.00074    0.04040   -0.05181
 61 Ru    0.00047   -0.02091    0.01109
 62 Ru    0.00103   -0.00850   -0.01462
 63 O    -0.01048    0.00169   -0.00308
 64 O     0.01023    0.00171   -0.00289
 65 O    -0.00011    0.00391    0.05026
 66 O     0.00206    0.02345   -0.01519
 67 Ru   -0.01490   -0.01423    0.10465
 68 Ru    0.00308   -0.10043    0.06266
 69 O     0.03405    0.00190   -0.03721
 70 O    -0.03297    0.00037   -0.03065
 71 O     0.00300   -0.01086   -0.07415
 72 N    -0.20148    0.17278    0.30758
 73 O     0.21084   -0.16960   -0.31495
 74 N     0.10256    0.00609    0.01291

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ON                
            O    N                
                                  
          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      3.299738    3.249750   24.070950    ( 0.0000,  0.0000,  0.0000)
  73 O      2.541495    3.638711   25.105093    ( 0.0000,  0.0000,  0.0000)
  74 N      3.343456    2.910642   25.820921    ( 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  00:18:11  -2.72   +inf  -527.342824    3      1      
iter:   2  00:21:33  -3.12  -2.81  -528.696421    3      1      
iter:   3  00:24:55  -3.30  -2.05  -527.343709    3      1      
iter:   4  00:28:17  -3.61  -2.86  -527.346573    3      1      
iter:   5  00:31:39  -4.03  -3.00  -527.330481    3      1      
iter:   6  00:35:00  -4.40  -3.69  -527.325395    3      1      
iter:   7  00:38:23  -4.44  -3.66  -527.324377    3      1      
iter:   8  00:41:43  -4.55  -3.87  -527.326080    3      1      
iter:   9  00:45:05  -4.64  -3.98  -527.324057    2      1      
iter:  10  00:48:28  -5.14  -3.79  -527.326428    2      1      
iter:  11  00:51:49  -5.48  -4.09  -527.326149    2      1      
iter:  12  00:55:11  -5.73  -4.12  -527.324866    2      1      
iter:  13  00:58:29  -5.86  -3.86  -527.325595    3      1      
iter:  14  01:01:44  -6.02  -4.17  -527.326151    2      1      
iter:  15  01:04:54  -6.35  -4.30  -527.325521    2      1      
iter:  16  01:08:02  -6.73  -4.77  -527.325537    2      1      
iter:  17  01:11:06  -7.01  -4.82  -527.325771    2      1      
iter:  18  01:14:08  -7.22  -4.55  -527.325428    2      1      
iter:  19  01:17:10  -7.44  -4.77  -527.325491    2      1      

Converged after 19 iterations.

Dipole moment: (-54.295340, -38.223430, 0.210444) |e|*Ang

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

Kinetic:       +324.167553
Potential:     -488.923255
External:        +0.000000
XC:            -378.188731
Entropy (-ST):   -1.863644
Local:          +16.550765
--------------------------
Free energy:   -528.257312
Extrapolated:  -527.325491

Fermi level: -5.64793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65778    0.11658
  0   343     -5.64868    0.11153
  0   344     -5.63577    0.10436
  0   345     -5.63286    0.10275

  1   342     -5.76613    0.34013
  1   343     -5.67680    0.25408
  1   344     -5.65389    0.22885
  1   345     -5.62327    0.19496



Forces in eV/Ang:
  0 O     0.00001   -0.01835    2.00379
  1 Ru    0.00004   -0.00396   -2.37651
  2 Ru   -0.00005   -0.00899    1.49324
  3 O    -1.15956    0.00094   -0.56623
  4 O     1.15959    0.00096   -0.56625
  5 O     0.00002   -0.01762   -0.17409
  6 O     0.00001   -0.01583    0.36996
  7 Ru   -0.00003    0.00062   -0.12626
  8 Ru    0.00007   -0.02300    0.16173
  9 O    -0.78872    0.00281    0.06745
 10 O     0.78892    0.00275    0.06751
 11 O    -0.00051   -0.01328   -0.09096
 12 O     0.00010   -0.00391    0.04205
 13 Ru   -0.00068   -0.13387    0.04066
 14 Ru    0.00074    0.00293   -0.02473
 15 O    -0.01329    0.00173    0.01097
 16 O     0.01331    0.00197    0.01062
 17 O     0.00389   -0.01981    0.11222
 18 O     0.00179    0.00739   -0.01775
 19 Ru   -0.00336    0.02700    0.16437
 20 Ru   -0.01146    0.13724   -1.18953
 21 O    -0.18936    0.25802    0.23379
 22 O     0.18682    0.25845    0.23666
 23 O     0.00893   -0.01210   -0.20754
 24 O     0.00002   -0.00221    1.98357
 25 Ru   -0.00011    0.01813   -2.40605
 26 Ru   -0.00000    0.00136    1.51866
 27 O    -1.21567   -0.00279   -0.59259
 28 O     1.21573   -0.00279   -0.59259
 29 O     0.00008    0.00805   -0.25088
 30 O    -0.00002    0.00178    0.36195
 31 Ru    0.00003    0.01505   -0.15581
 32 Ru   -0.00028   -0.05277    0.19097
 33 O    -0.84923   -0.00231    0.01686
 34 O     0.84926   -0.00230    0.01682
 35 O    -0.00029   -0.01702   -0.13345
 36 O     0.00085   -0.03023   -0.02049
 37 Ru    0.00143    0.15059    0.02356
 38 Ru    0.00010   -0.00622   -0.01766
 39 O    -0.00601    0.00712    0.00077
 40 O     0.00581    0.00726    0.00021
 41 O    -0.00809    0.01301    0.08190
 42 O    -0.00029   -0.00734   -0.01836
 43 Ru   -0.01938   -0.00279    0.17134
 44 Ru    0.03981    0.01734    0.16800
 45 O    -0.19456   -0.28491    0.12440
 46 O     0.18671   -0.26609    0.14538
 47 O     0.02659    0.00736   -0.11290
 48 O     0.00003    0.02149    2.00146
 49 Ru   -0.00007   -0.01438   -2.39590
 50 Ru   -0.00004    0.00751    1.49450
 51 O    -1.21557    0.00188   -0.59197
 52 O     1.21558    0.00190   -0.59198
 53 O    -0.00000    0.01024   -0.20762
 54 O     0.00001    0.01342    0.37001
 55 Ru    0.00012   -0.01410   -0.16823
 56 Ru   -0.00000    0.07021    0.17321
 57 O    -0.86441   -0.00367    0.04044
 58 O     0.86433   -0.00372    0.04047
 59 O    -0.00056    0.02439   -0.11332
 60 O     0.00074    0.04045   -0.05218
 61 Ru    0.00041   -0.02073    0.01099
 62 Ru    0.00103   -0.00844   -0.01483
 63 O    -0.01048    0.00168   -0.00320
 64 O     0.01023    0.00171   -0.00303
 65 O    -0.00011    0.00393    0.04992
 66 O     0.00208    0.02361   -0.01492
 67 Ru   -0.01456   -0.01375    0.10140
 68 Ru    0.00304   -0.10049    0.06278
 69 O     0.03412    0.00184   -0.03749
 70 O    -0.03321    0.00023   -0.03089
 71 O     0.00305   -0.01071   -0.07387
 72 N    -0.15710    0.14544    0.37165
 73 O     0.17936   -0.18607   -0.28292
 74 N     0.11867   -0.01531   -0.05945

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ON                
            O    N                
                                  
          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      3.297017    3.248346   24.068134    ( 0.0000,  0.0000,  0.0000)
  73 O      2.539285    3.614813   25.109177    ( 0.0000,  0.0000,  0.0000)
  74 N      3.349900    2.893689   25.824426    ( 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  01:46:21  -2.68   +inf  -527.336601    3      1      
iter:   2  01:49:42  -3.32  -3.11  -527.347887    3      1      
iter:   3  01:53:04  -3.55  -2.95  -527.401462    3      1      
iter:   4  01:56:26  -3.68  -2.58  -527.434411    3      1      
iter:   5  01:59:48  -3.93  -2.64  -527.330797    3      1      
iter:   6  02:03:09  -4.31  -3.91  -527.327923    2      1      
iter:   7  02:06:30  -4.25  -3.94  -527.326880    2      1      
iter:   8  02:09:51  -4.68  -4.01  -527.328300    2      1      
iter:   9  02:13:12  -4.85  -4.11  -527.327792    2      1      
iter:  10  02:16:34  -5.22  -4.05  -527.328165    2      1      
iter:  11  02:19:49  -5.58  -4.04  -527.329501    2      1      
iter:  12  02:23:03  -5.76  -3.98  -527.327242    2      1      
iter:  13  02:26:16  -5.91  -3.91  -527.328386    2      1      
iter:  14  02:29:30  -6.11  -4.49  -527.328520    2      1      
iter:  15  02:32:39  -6.34  -4.53  -527.328060    2      1      
iter:  16  02:35:47  -6.74  -4.55  -527.328260    2      1      
iter:  17  02:38:54  -6.95  -4.52  -527.328473    2      1      
iter:  18  02:42:01  -7.17  -4.53  -527.327979    2      1      
iter:  19  02:45:02  -7.50  -4.66  -527.328206    2      1      

Converged after 19 iterations.

Dipole moment: (-54.297126, -38.226327, 0.215572) |e|*Ang

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

Kinetic:       +324.034388
Potential:     -488.837531
External:        +0.000000
XC:            -378.143844
Entropy (-ST):   -1.860825
Local:          +16.549194
--------------------------
Free energy:   -528.258618
Extrapolated:  -527.328206

Fermi level: -5.64344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -5.65337    0.11662
  0   343     -5.64437    0.11163
  0   344     -5.63146    0.10446
  0   345     -5.62855    0.10285

  1   342     -5.76171    0.34019
  1   343     -5.67237    0.25414
  1   344     -5.64945    0.22889
  1   345     -5.61896    0.19516



Forces in eV/Ang:
  0 O     0.00001   -0.01798    2.00384
  1 Ru    0.00003   -0.00376   -2.37667
  2 Ru   -0.00004   -0.00855    1.49220
  3 O    -1.15931    0.00100   -0.56667
  4 O     1.15934    0.00102   -0.56669
  5 O     0.00002   -0.01734   -0.17453
  6 O     0.00001   -0.01573    0.36958
  7 Ru   -0.00003    0.00080   -0.12651
  8 Ru    0.00006   -0.02271    0.16141
  9 O    -0.78856    0.00287    0.06745
 10 O     0.78875    0.00281    0.06750
 11 O    -0.00050   -0.01318   -0.09095
 12 O     0.00012   -0.00375    0.04236
 13 Ru   -0.00066   -0.13391    0.04157
 14 Ru    0.00074    0.00323   -0.02382
 15 O    -0.01326    0.00184    0.01155
 16 O     0.01327    0.00207    0.01120
 17 O     0.00358   -0.01955    0.11286
 18 O     0.00178    0.00778   -0.01793
 19 Ru   -0.00356    0.02703    0.16502
 20 Ru   -0.01005    0.13604   -1.19119
 21 O    -0.18927    0.25803    0.23440
 22 O     0.18679    0.25854    0.23738
 23 O     0.00945   -0.01164   -0.20552
 24 O     0.00002   -0.00235    1.98355
 25 Ru   -0.00011    0.01839   -2.40678
 26 Ru   -0.00000    0.00119    1.51769
 27 O    -1.21537   -0.00267   -0.59298
 28 O     1.21543   -0.00267   -0.59298
 29 O     0.00008    0.00793   -0.25134
 30 O    -0.00002    0.00175    0.36140
 31 Ru    0.00004    0.01522   -0.15613
 32 Ru   -0.00026   -0.05294    0.19055
 33 O    -0.84908   -0.00226    0.01682
 34 O     0.84910   -0.00225    0.01677
 35 O    -0.00029   -0.01709   -0.13347
 36 O     0.00083   -0.03034   -0.02020
 37 Ru    0.00149    0.15084    0.02437
 38 Ru    0.00011   -0.00643   -0.01674
 39 O    -0.00600    0.00717    0.00145
 40 O     0.00579    0.00730    0.00089
 41 O    -0.00784    0.01261    0.08216
 42 O    -0.00027   -0.00762   -0.01850
 43 Ru   -0.01967   -0.00284    0.17227
 44 Ru    0.03894    0.01904    0.16651
 45 O    -0.19461   -0.28414    0.12555
 46 O     0.18629   -0.26615    0.14692
 47 O     0.02659    0.00698   -0.11087
 48 O     0.00003    0.02127    2.00158
 49 Ru   -0.00006   -0.01484   -2.39641
 50 Ru   -0.00004    0.00724    1.49340
 51 O    -1.21529    0.00170   -0.59237
 52 O     1.21530    0.00171   -0.59238
 53 O    -0.00001    0.01007   -0.20807
 54 O     0.00001    0.01335    0.36971
 55 Ru    0.00011   -0.01444   -0.16854
 56 Ru   -0.00000    0.07008    0.17292
 57 O    -0.86424   -0.00378    0.04040
 58 O     0.86417   -0.00383    0.04043
 59 O    -0.00056    0.02435   -0.11330
 60 O     0.00076    0.04039   -0.05210
 61 Ru    0.00036   -0.02090    0.01194
 62 Ru    0.00102   -0.00852   -0.01405
 63 O    -0.01044    0.00154   -0.00262
 64 O     0.01020    0.00155   -0.00246
 65 O    -0.00009    0.00391    0.05032
 66 O     0.00207    0.02348   -0.01509
 67 Ru   -0.01427   -0.01381    0.10259
 68 Ru    0.00306   -0.10068    0.06296
 69 O     0.03399    0.00149   -0.03685
 70 O    -0.03324   -0.00009   -0.03021
 71 O     0.00307   -0.01083   -0.07266
 72 N    -0.14942    0.10986    0.44869
 73 O     0.17606   -0.13245   -0.24329
 74 N     0.06950    0.11636   -0.19540

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                ON                
            O    N                
                                  
          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      3.293950    3.247265   24.065623    ( 0.0000,  0.0000,  0.0000)
  73 O      2.539281    3.592085   25.112378    ( 0.0000,  0.0000,  0.0000)
  74 N      3.355695    2.878997   25.827847    ( 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  03:20:16  -2.72   +inf  -527.340344    3      1      
iter:   2  03:23:38  -3.32  -3.07  -527.641251    3      1      
iter:   3  03:27:00  -3.53  -2.37  -527.357752    3      1      
iter:   4  03:30:22  -3.79  -2.75  -527.344319    3      1      
iter:   5  03:33:43  -4.08  -3.09  -527.332248    3      1      
iter:   6  03:37:05  -4.41  -3.77  -527.329585    2      1      
iter:   7  03:40:26  -4.45  -3.74  -527.327515    3      1      
iter:   8  03:43:46  -4.56  -3.75  -527.330317    2      1      
iter:   9  03:47:00  -4.79  -3.80  -527.327810    2      1      
iter:  10  03:50:15  -4.96  -3.76  -527.330373    2      1      
iter:  11  03:53:30  -5.18  -4.04  -527.329763    2      1      
iter:  12  03:56:39  -5.48  -4.06  -527.330063    2      1      
iter:  13  03:59:41  -5.71  -4.16  -527.329153    2      1      
iter:  14  04:02:44  -5.85  -4.23  -527.330514    2      1      
iter:  15  04:05:46  -6.04  -4.03  -527.328788    2      1      
iter:  16  04:08:47  -6.34  -4.10  -527.329567    2      1      
iter:  17  04:11:47  -6.55  -4.71  -527.329375    2      1      
iter:  18  04:14:48  -6.63  -4.55  -527.329442    2      1      
iter:  19  04:17:48  -6.52  -4.44  -527.329220    2      1      
