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

User:   hao@node057.cluster
Date:   Mon Jan 17 08:01:00 2022
Arch:   x86_64
Pid:    46490
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

Ti-setup:
  name: Titanium
  id: 1b6312fe6618ebc651a5d1ca323325ce
  Z: 22
  valence: 12
  core: 10
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz
  cutoffs: 1.22(comp), 2.23(filt), 1.02(core), lmax=2
  valence states:
                energy  radius
    3s(2.00)   -62.726   1.270
    4s(2.00)    -4.420   1.270
    3p(6.00)   -38.898   1.058
    4p(0.00)    -1.472   1.058
    3d(2.00)    -4.207   1.058
    *d          23.004   1.058

  Using partial waves for Ti 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: -760588.448039

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): 2

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 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    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

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*48*180 grid
  Fine grid: 72*96*360 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*96*360 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: 144.51 MiB
  Calculator: 958.91 MiB
    Density: 70.45 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.41 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.58 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 874.88 MiB
      Arrays psit_nG: 419.98 MiB
      Eigensolver: 445.78 MiB
      Projections: 1.51 MiB
      Projectors: 7.61 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 362
Bands to converge: occupied states only
Number of valence electrons: 596

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.396882   25.403500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.477995   25.266991    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283482   23.740190    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:38  +0.74   +inf  -738.075494    5      1      
iter:   2  08:05:27  -0.09  -0.89  -692.405522    28     1      
iter:   3  08:07:15  +0.62  -0.94  -609.097670    33     1      
iter:   4  08:09:04  +0.18  -1.27  -615.663985    3      1      
iter:   5  08:10:52  -0.18  -1.26  -611.764526    4      1      
iter:   6  08:12:39  -0.57  -1.35  -612.892950    28     1      
iter:   7  08:14:27  -0.68  -1.37  -615.816065    34     1      
iter:   8  08:16:15  -0.91  -1.48  -612.964930    34     1      
iter:   9  08:18:01  -0.75  -1.54  -617.642963    36     1      
iter:  10  08:19:46  -1.15  -1.71  -616.339595    34     1      
iter:  11  08:21:35  -1.31  -1.71  -616.504835    4      1      
iter:  12  08:23:23  -1.50  -1.71  -614.206569    4      1      
iter:  13  08:25:12  -1.46  -1.67  -614.186793    3      1      
iter:  14  08:27:00  -1.27  -1.94  -615.237199    5      1      
iter:  15  08:28:49  -1.64  -1.87  -614.302178    3      1      
iter:  16  08:30:37  -2.28  -2.03  -614.350419    4      1      
iter:  17  08:32:25  -2.41  -2.05  -614.037479    4      1      
iter:  18  08:34:14  -1.50  -2.09  -613.480681    34     1      
iter:  19  08:36:03  -1.99  -2.24  -613.547539    3      1      
iter:  20  08:37:52  -1.95  -2.32  -613.521385    4      1      
iter:  21  08:39:40  -2.21  -2.42  -613.532824    3      1      
iter:  22  08:41:28  -2.58  -2.48  -613.498513    4      1      
iter:  23  08:43:17  -2.74  -2.62  -613.505391    3      1      
iter:  24  08:45:07  -3.35  -2.80  -613.499096    3      1      
iter:  25  08:46:54  -3.25  -2.85  -613.505435    2      1      
iter:  26  08:48:47  -3.56  -3.08  -613.497667    3      1      
iter:  27  08:50:38  -3.54  -3.18  -613.502676    3      1      
iter:  28  08:52:28  -3.92  -3.26  -613.498122    2      1      
iter:  29  08:54:14  -4.18  -3.34  -613.499910    3      1      
iter:  30  08:56:00  -4.22  -3.39  -613.501101    3      1      
iter:  31  08:57:46  -4.74  -3.44  -613.500631    2      1      
iter:  32  08:59:35  -4.55  -3.51  -613.498838    3      1      
iter:  33  09:01:20  -4.66  -3.63  -613.500753    3      1      
iter:  34  09:03:09  -5.05  -3.72  -613.499903    2      1      
iter:  35  09:04:53  -5.57  -3.78  -613.500064    2      1      
iter:  36  09:06:38  -5.06  -3.83  -613.499442    2      1      
iter:  37  09:08:22  -5.35  -4.10  -613.500115    2      1      
iter:  38  09:10:08  -5.90  -4.17  -613.499556    2      1      
iter:  39  09:11:57  -5.93  -4.24  -613.499613    2      1      
iter:  40  09:13:47  -5.74  -4.34  -613.499882    2      1      
iter:  41  09:15:39  -6.18  -4.64  -613.499919    2      1      
iter:  42  09:17:27  -6.51  -4.65  -613.499897    2      1      
iter:  43  09:19:13  -6.41  -4.65  -613.499953    2      1      
iter:  44  09:20:58  -6.20  -4.61  -613.500003    2      1      
iter:  45  09:22:47  -6.79  -4.57  -613.499982    2      1      
iter:  46  09:24:35  -6.96  -4.57  -613.499967    2      1      
iter:  47  09:26:25  -6.73  -4.55  -613.499967    2      1      
iter:  48  09:28:16  -7.05  -4.61  -613.499965    1      1      
iter:  49  09:30:05  -6.35  -4.58  -613.499883    2      1      
iter:  50  09:31:52  -6.52  -4.57  -613.499917    2      1      
iter:  51  09:33:42  -7.33  -4.69  -613.499886    2      1      
iter:  52  09:35:31  -6.16  -4.68  -613.499821    2      1      
iter:  53  09:37:18  -5.82  -4.76  -613.500073    2      1      
iter:  54  09:39:02  -6.80  -4.75  -613.499936    2      1      
iter:  55  09:40:47  -7.02  -4.78  -613.500034    2      1      
iter:  56  09:42:31  -6.36  -4.82  -613.500024    2      1      
iter:  57  09:44:08  -7.03  -5.01  -613.500007    2      1      
iter:  58  09:45:38  -6.83  -5.14  -613.499972    2      1      
iter:  59  09:47:00  -7.46  -5.21  -613.499990    2      1      

Converged after 59 iterations.

Dipole moment: (-53.294973, -62.355205, -0.485494) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +658.914956
Potential:     -816.693280
External:        +0.000000
XC:            -486.534371
Entropy (-ST):   -0.262249
Local:          +30.943830
--------------------------
Free energy:   -613.631114
Extrapolated:  -613.499990

Fermi level: -7.12783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.49286    0.21659
  0   297     -7.38721    0.20677
  0   298     -6.87773    0.01684
  0   299     -6.75513    0.00522

  1   296     -7.44852    0.42715
  1   297     -7.42515    0.42282
  1   298     -6.92329    0.05089
  1   299     -6.77465    0.01263



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.19016
  1 Ti    0.00000   -0.04640   -3.46271
  2 Ti    0.00000   -0.00327    3.04516
  3 O    -2.42736    0.00283   -0.96196
  4 O     2.42736    0.00283   -0.96196
  5 O    -0.00000    0.00140    1.29244
  6 O    -0.00000    0.01236   -1.65867
  7 Ti   -0.00000    0.01979    2.13949
  8 Ti   -0.00000    0.00278   -1.21668
  9 O    -0.86509    0.06633    0.13221
 10 O     0.86509    0.06633    0.13221
 11 O     0.00000   -0.01215   -1.02515
 12 O     0.00000   -0.08101    0.02497
 13 Ti    0.00000   -0.00832   -0.00278
 14 Ti   -0.00000    0.03664   -0.10889
 15 O     0.10608   -0.02431   -0.01108
 16 O    -0.10608   -0.02431   -0.01108
 17 O     0.00000   -0.05425   -0.19268
 18 O     0.00000   -0.05296    0.17360
 19 Ti   -0.00000    0.06694    0.00226
 20 Ru   -0.00000    0.23177   -0.32606
 21 O    -0.03455    0.06050    0.14830
 22 O     0.03455    0.06050    0.14830
 23 O     0.00000   -0.05937   -0.08022
 24 O     0.00000   -0.00991    2.17827
 25 Ti   -0.00000    0.02297   -3.47682
 26 Ti   -0.00000    0.00443    3.04447
 27 O    -2.42513   -0.00038   -0.96048
 28 O     2.42513   -0.00038   -0.96048
 29 O     0.00000   -0.00950    1.20961
 30 O     0.00000   -0.00745   -1.65113
 31 Ti    0.00000   -0.03331    2.14637
 32 Ti   -0.00000    0.18308   -1.43571
 33 O    -0.91890   -0.01267    0.18306
 34 O     0.91890   -0.01267    0.18306
 35 O     0.00000   -0.01693   -0.92676
 36 O     0.00000   -0.06794    0.05340
 37 Ti   -0.00000    0.06449   -0.02247
 38 Ti   -0.00000    0.02345   -0.05381
 39 O     0.04999    0.03232   -0.01301
 40 O    -0.04999    0.03232   -0.01301
 41 O     0.00000   -0.05544    0.03338
 42 O    -0.00000    0.04595    0.00169
 43 Ti    0.00000   -0.00159    0.04030
 44 Ti    0.00000   -0.87780    0.47397
 45 O    -0.07507   -0.09088   -0.19643
 46 O     0.07507   -0.09088   -0.19643
 47 O    -0.00000    0.02097    0.04933
 48 O    -0.00000    0.00539    2.17384
 49 Ti   -0.00000    0.02230   -3.42520
 50 Ti    0.00000   -0.00110    3.04937
 51 O    -2.42891   -0.00221   -0.96271
 52 O     2.42891   -0.00221   -0.96271
 53 O    -0.00000    0.01747    1.13508
 54 O     0.00000   -0.00031   -1.65630
 55 Ti   -0.00000    0.01289    2.12035
 56 Ti    0.00000   -0.19133   -1.33542
 57 O    -0.85201   -0.02519    0.08599
 58 O     0.85201   -0.02519    0.08599
 59 O    -0.00000    0.07819   -0.92105
 60 O    -0.00000    0.03449    0.08642
 61 Ti   -0.00000    0.07212   -0.06708
 62 Ti    0.00000   -0.02456   -0.03702
 63 O     0.01695    0.01197    0.07109
 64 O    -0.01695    0.01197    0.07109
 65 O    -0.00000    0.05629    0.03836
 66 O     0.00000   -0.03698    0.02552
 67 Ti    0.00000   -0.05496   -0.06794
 68 Ti   -0.00000    0.09564   -0.04213
 69 O    -0.06816    0.04266    0.22415
 70 O     0.06816    0.04266    0.22415
 71 O     0.00000   -0.04847    0.07662
 72 N     0.00000   -2.28879    0.27003
 73 N    -0.00000    2.20897   -0.18593
 74 O    -0.00000    0.74276   -0.41965

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.382345   25.404834    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.493046   25.266153    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283773   23.741950    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:58:26  -2.13   +inf  -613.810787    35     1      
iter:   2  10:00:09  -1.99  -2.28  -614.285804    34     1      
iter:   3  10:01:54  -2.91  -2.41  -613.816645    33     1      
iter:   4  10:03:39  -3.36  -2.68  -613.747539    4      1      
iter:   5  10:05:22  -2.63  -2.75  -613.563038    33     1      
iter:   6  10:07:07  -2.90  -3.12  -613.522763    3      1      
iter:   7  10:08:51  -3.24  -3.32  -613.565690    3      1      
iter:   8  10:10:35  -3.16  -3.14  -613.507956    4      1      
iter:   9  10:12:17  -3.44  -3.44  -613.516703    3      1      
iter:  10  10:14:00  -3.78  -3.45  -613.503462    3      1      
iter:  11  10:15:43  -4.06  -3.56  -613.507551    2      1      
iter:  12  10:17:26  -4.18  -3.70  -613.496978    3      1      
iter:  13  10:19:08  -4.74  -3.65  -613.504951    3      1      
iter:  14  10:20:52  -4.91  -3.78  -613.503174    3      1      
iter:  15  10:22:37  -4.94  -3.88  -613.505205    3      1      
iter:  16  10:24:20  -5.11  -3.94  -613.503803    3      1      
iter:  17  10:26:05  -5.39  -4.07  -613.503092    2      1      
iter:  18  10:27:49  -5.33  -4.15  -613.502697    2      1      
iter:  19  10:29:34  -5.69  -4.29  -613.502545    2      1      
iter:  20  10:31:20  -5.82  -4.35  -613.502670    3      1      
iter:  21  10:33:04  -5.81  -4.41  -613.502925    2      1      
iter:  22  10:34:49  -5.97  -4.63  -613.502314    2      1      
iter:  23  10:36:34  -6.57  -4.71  -613.502723    2      1      
iter:  24  10:38:19  -6.76  -4.77  -613.502520    2      1      
iter:  25  10:39:59  -6.95  -4.86  -613.502747    2      1      
iter:  26  10:41:39  -6.92  -5.04  -613.502588    2      1      
iter:  27  10:43:16  -7.28  -5.19  -613.502569    2      1      
iter:  28  10:44:55  -7.40  -5.24  -613.502562    2      1      

Converged after 28 iterations.

Dipole moment: (-53.294973, -62.708191, -0.487327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +653.880080
Potential:     -812.661847
External:        +0.000000
XC:            -485.529091
Entropy (-ST):   -0.262238
Local:          +30.939416
--------------------------
Free energy:   -613.633681
Extrapolated:  -613.502562

Fermi level: -7.12971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.49466    0.21659
  0   297     -7.38902    0.20676
  0   298     -6.87956    0.01683
  0   299     -6.75694    0.00522

  1   296     -7.45037    0.42715
  1   297     -7.42695    0.42281
  1   298     -6.92512    0.05088
  1   299     -6.77646    0.01262



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18971
  1 Ti    0.00000   -0.04639   -3.46239
  2 Ti    0.00000   -0.00326    3.04512
  3 O    -2.42798    0.00283   -0.96203
  4 O     2.42798    0.00283   -0.96203
  5 O    -0.00000    0.00141    1.29329
  6 O    -0.00000    0.01236   -1.65876
  7 Ti   -0.00000    0.01981    2.13933
  8 Ti   -0.00000    0.00276   -1.21623
  9 O    -0.86478    0.06635    0.13216
 10 O     0.86478    0.06635    0.13216
 11 O     0.00000   -0.01218   -1.02485
 12 O     0.00000   -0.08095    0.02493
 13 Ti    0.00000   -0.00826   -0.00283
 14 Ti   -0.00000    0.03662   -0.10854
 15 O     0.10630   -0.02441   -0.01115
 16 O    -0.10630   -0.02441   -0.01115
 17 O     0.00000   -0.05405   -0.19373
 18 O     0.00000   -0.05282    0.17303
 19 Ti   -0.00000    0.06837    0.00331
 20 Ru   -0.00000    0.22850   -0.32379
 21 O    -0.03485    0.05995    0.14609
 22 O     0.03485    0.05995    0.14609
 23 O     0.00000   -0.05838   -0.08262
 24 O     0.00000   -0.00992    2.17783
 25 Ti   -0.00000    0.02295   -3.47649
 26 Ti   -0.00000    0.00442    3.04443
 27 O    -2.42575   -0.00039   -0.96055
 28 O     2.42575   -0.00039   -0.96055
 29 O     0.00000   -0.00951    1.21046
 30 O     0.00000   -0.00748   -1.65125
 31 Ti    0.00000   -0.03331    2.14618
 32 Ti   -0.00000    0.18305   -1.43534
 33 O    -0.91858   -0.01269    0.18300
 34 O     0.91858   -0.01269    0.18300
 35 O     0.00000   -0.01694   -0.92644
 36 O     0.00000   -0.06778    0.05350
 37 Ti   -0.00000    0.06426   -0.02259
 38 Ti   -0.00000    0.02328   -0.05358
 39 O     0.05019    0.03242   -0.01319
 40 O    -0.05019    0.03242   -0.01319
 41 O     0.00000   -0.05514    0.03462
 42 O    -0.00000    0.04636    0.00141
 43 Ti    0.00000   -0.00304    0.04079
 44 Ti    0.00000   -0.88632    0.52982
 45 O    -0.07738   -0.08650   -0.19568
 46 O     0.07738   -0.08650   -0.19568
 47 O    -0.00000    0.02162    0.04882
 48 O    -0.00000    0.00539    2.17340
 49 Ti   -0.00000    0.02230   -3.42489
 50 Ti    0.00000   -0.00110    3.04933
 51 O    -2.42953   -0.00221   -0.96278
 52 O     2.42953   -0.00221   -0.96278
 53 O    -0.00000    0.01747    1.13592
 54 O     0.00000   -0.00028   -1.65641
 55 Ti   -0.00000    0.01288    2.12014
 56 Ti    0.00000   -0.19127   -1.33499
 57 O    -0.85167   -0.02518    0.08593
 58 O     0.85167   -0.02518    0.08593
 59 O    -0.00000    0.07823   -0.92069
 60 O    -0.00000    0.03425    0.08654
 61 Ti   -0.00000    0.07220   -0.06736
 62 Ti    0.00000   -0.02436   -0.03689
 63 O     0.01731    0.01202    0.07109
 64 O    -0.01731    0.01202    0.07109
 65 O    -0.00000    0.05595    0.03904
 66 O     0.00000   -0.03738    0.02538
 67 Ti    0.00000   -0.05435   -0.06748
 68 Ti   -0.00000    0.09908   -0.04304
 69 O    -0.07076    0.03837    0.22475
 70 O     0.07076    0.03837    0.22475
 71 O     0.00000   -0.05032    0.07538
 72 N    -0.00000    1.82748   -0.26499
 73 N     0.00000   -1.95313    0.32995
 74 O    -0.00000    0.75789   -0.48940

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.385771   25.403586    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.490288   25.267945    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283899   23.744420    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:16  -3.54   +inf  -613.543896    3      1      
iter:   2  10:57:02  -4.15  -3.32  -613.505151    3      1      
iter:   3  10:58:48  -4.70  -3.46  -613.516398    3      1      
iter:   4  11:00:34  -4.55  -3.70  -613.511192    3      1      
iter:   5  11:02:18  -4.42  -3.83  -613.519528    3      1      
iter:   6  11:04:04  -4.20  -3.86  -613.505039    3      1      
iter:   7  11:05:50  -4.85  -3.83  -613.509144    3      1      
iter:   8  11:07:36  -5.17  -4.07  -613.510873    2      1      
iter:   9  11:09:20  -5.74  -4.29  -613.511223    2      1      
iter:  10  11:11:04  -5.93  -4.39  -613.511109    2      1      
iter:  11  11:12:50  -5.82  -4.48  -613.511411    3      1      
iter:  12  11:14:34  -6.17  -4.63  -613.511320    2      1      
iter:  13  11:16:20  -6.36  -4.65  -613.511271    2      1      
iter:  14  11:18:06  -6.50  -4.74  -613.511237    2      1      
iter:  15  11:19:52  -6.85  -5.02  -613.511297    2      1      
iter:  16  11:21:39  -7.04  -5.11  -613.511131    2      1      
iter:  17  11:23:24  -7.11  -5.18  -613.511258    2      1      
iter:  18  11:25:10  -7.47  -5.29  -613.511257    2      1      

Converged after 18 iterations.

Dipole moment: (-53.295023, -62.623695, -0.489792) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.675493
Potential:     -813.300138
External:        +0.000000
XC:            -485.697132
Entropy (-ST):   -0.262068
Local:          +30.941555
--------------------------
Free energy:   -613.642291
Extrapolated:  -613.511257

Fermi level: -7.13171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.49681    0.21660
  0   297     -7.39114    0.20678
  0   298     -6.88139    0.01681
  0   299     -6.75884    0.00521

  1   296     -7.45247    0.42716
  1   297     -7.42910    0.42284
  1   298     -6.92698    0.05081
  1   299     -6.77838    0.01261



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18938
  1 Ti    0.00000   -0.04640   -3.46323
  2 Ti    0.00000   -0.00326    3.04524
  3 O    -2.42747    0.00282   -0.96202
  4 O     2.42747    0.00282   -0.96202
  5 O    -0.00000    0.00141    1.29282
  6 O    -0.00000    0.01236   -1.65892
  7 Ti   -0.00000    0.01972    2.13899
  8 Ti   -0.00000    0.00276   -1.21686
  9 O    -0.86499    0.06631    0.13222
 10 O     0.86499    0.06631    0.13222
 11 O     0.00000   -0.01217   -1.02465
 12 O     0.00000   -0.08094    0.02507
 13 Ti    0.00000   -0.00767   -0.00319
 14 Ti   -0.00000    0.03664   -0.10887
 15 O     0.10619   -0.02451   -0.01104
 16 O    -0.10619   -0.02451   -0.01104
 17 O     0.00000   -0.05395   -0.19462
 18 O     0.00000   -0.05268    0.17353
 19 Ti   -0.00000    0.06877    0.00537
 20 Ru   -0.00000    0.22699   -0.32298
 21 O    -0.03501    0.05905    0.14871
 22 O     0.03501    0.05905    0.14871
 23 O     0.00000   -0.05883   -0.08005
 24 O     0.00000   -0.00992    2.17754
 25 Ti   -0.00000    0.02298   -3.47732
 26 Ti   -0.00000    0.00445    3.04459
 27 O    -2.42523   -0.00038   -0.96054
 28 O     2.42523   -0.00038   -0.96054
 29 O     0.00000   -0.00948    1.21001
 30 O     0.00000   -0.00745   -1.65140
 31 Ti    0.00000   -0.03320    2.14586
 32 Ti   -0.00000    0.18308   -1.43604
 33 O    -0.91879   -0.01266    0.18306
 34 O     0.91879   -0.01266    0.18306
 35 O     0.00000   -0.01693   -0.92620
 36 O     0.00000   -0.06771    0.05370
 37 Ti   -0.00000    0.06359   -0.02303
 38 Ti   -0.00000    0.02312   -0.05416
 39 O     0.05004    0.03249   -0.01309
 40 O    -0.05004    0.03249   -0.01309
 41 O     0.00000   -0.05489    0.03565
 42 O    -0.00000    0.04653    0.00184
 43 Ti    0.00000   -0.00330    0.04313
 44 Ti    0.00000   -0.90046    0.62055
 45 O    -0.07978   -0.08269   -0.19184
 46 O     0.07978   -0.08269   -0.19184
 47 O    -0.00000    0.02174    0.05013
 48 O    -0.00000    0.00539    2.17310
 49 Ti   -0.00000    0.02230   -3.42569
 50 Ti    0.00000   -0.00113    3.04948
 51 O    -2.42901   -0.00221   -0.96275
 52 O     2.42901   -0.00221   -0.96275
 53 O    -0.00000    0.01745    1.13547
 54 O     0.00000   -0.00031   -1.65656
 55 Ti   -0.00000    0.01286    2.11981
 56 Ti    0.00000   -0.19131   -1.33570
 57 O    -0.85187   -0.02519    0.08596
 58 O     0.85187   -0.02519    0.08596
 59 O    -0.00000    0.07821   -0.92050
 60 O    -0.00000    0.03424    0.08672
 61 Ti   -0.00000    0.07218   -0.06836
 62 Ti    0.00000   -0.02423   -0.03752
 63 O     0.01731    0.01205    0.07119
 64 O    -0.01731    0.01205    0.07119
 65 O    -0.00000    0.05571    0.04004
 66 O     0.00000   -0.03783    0.02601
 67 Ti    0.00000   -0.05442   -0.06527
 68 Ti   -0.00000    0.10248   -0.04243
 69 O    -0.07315    0.03452    0.22650
 70 O     0.07315    0.03452    0.22650
 71 O     0.00000   -0.05004    0.07729
 72 N    -0.00000    0.99657   -0.15867
 73 N     0.00000   -1.09951    0.21415
 74 O    -0.00000    0.77680   -0.58909

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.385847   25.402791    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.491221   25.269157    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283831   23.746612    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:23  -4.27   +inf  -613.500456    3      1      
iter:   2  11:44:07  -4.70  -3.73  -613.517876    3      1      
iter:   3  11:45:52  -5.19  -3.83  -613.510257    3      1      
iter:   4  11:47:37  -5.25  -4.17  -613.508772    3      1      
iter:   5  11:49:23  -5.39  -4.48  -613.510570    2      1      
iter:   6  11:51:08  -5.21  -4.42  -613.509308    3      1      
iter:   7  11:52:52  -5.78  -4.78  -613.509531    2      1      
iter:   8  11:54:37  -5.90  -4.76  -613.509278    2      1      
iter:   9  11:56:22  -5.97  -4.82  -613.509292    2      1      
iter:  10  11:58:05  -6.06  -4.99  -613.509259    2      1      
iter:  11  11:59:49  -6.37  -5.08  -613.509271    2      1      
iter:  12  12:01:33  -6.72  -5.10  -613.509201    2      1      
iter:  13  12:03:18  -6.89  -5.25  -613.509297    2      1      
iter:  14  12:05:01  -6.90  -5.33  -613.509219    2      1      
iter:  15  12:06:45  -7.17  -5.33  -613.509242    2      1      
iter:  16  12:08:31  -7.52  -5.36  -613.509240    2      1      

Converged after 16 iterations.

Dipole moment: (-53.295007, -62.621052, -0.490914) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.433024
Potential:     -813.112326
External:        +0.000000
XC:            -485.640699
Entropy (-ST):   -0.262037
Local:          +30.941780
--------------------------
Free energy:   -613.640258
Extrapolated:  -613.509240

Fermi level: -7.13289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.49792    0.21659
  0   297     -7.39228    0.20677
  0   298     -6.88248    0.01679
  0   299     -6.75998    0.00521

  1   296     -7.45363    0.42716
  1   297     -7.43021    0.42282
  1   298     -6.92808    0.05077
  1   299     -6.77953    0.01261



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.19027
  1 Ti    0.00000   -0.04639   -3.46273
  2 Ti    0.00000   -0.00326    3.04523
  3 O    -2.42765    0.00283   -0.96163
  4 O     2.42765    0.00283   -0.96163
  5 O    -0.00000    0.00141    1.29339
  6 O    -0.00000    0.01236   -1.65862
  7 Ti   -0.00000    0.01980    2.13894
  8 Ti   -0.00000    0.00273   -1.21703
  9 O    -0.86498    0.06632    0.13224
 10 O     0.86498    0.06632    0.13224
 11 O     0.00000   -0.01218   -1.02464
 12 O     0.00000   -0.08090    0.02506
 13 Ti    0.00000   -0.00706   -0.00318
 14 Ti   -0.00000    0.03659   -0.10926
 15 O     0.10627   -0.02464   -0.01117
 16 O    -0.10627   -0.02464   -0.01117
 17 O     0.00000   -0.05380   -0.19542
 18 O     0.00000   -0.05255    0.17323
 19 Ti   -0.00000    0.06900    0.00349
 20 Ru   -0.00000    0.22526   -0.32237
 21 O    -0.03457    0.05782    0.14567
 22 O     0.03457    0.05782    0.14567
 23 O     0.00000   -0.05819   -0.08242
 24 O     0.00000   -0.00992    2.17842
 25 Ti   -0.00000    0.02296   -3.47683
 26 Ti   -0.00000    0.00444    3.04455
 27 O    -2.42541   -0.00038   -0.96016
 28 O     2.42541   -0.00038   -0.96016
 29 O     0.00000   -0.00949    1.21063
 30 O     0.00000   -0.00745   -1.65111
 31 Ti    0.00000   -0.03330    2.14578
 32 Ti   -0.00000    0.18301   -1.43632
 33 O    -0.91877   -0.01265    0.18306
 34 O     0.91877   -0.01265    0.18306
 35 O     0.00000   -0.01693   -0.92618
 36 O     0.00000   -0.06760    0.05387
 37 Ti   -0.00000    0.06274   -0.02312
 38 Ti   -0.00000    0.02291   -0.05457
 39 O     0.05015    0.03264   -0.01325
 40 O    -0.05015    0.03264   -0.01325
 41 O     0.00000   -0.05470    0.03652
 42 O    -0.00000    0.04656    0.00137
 43 Ti    0.00000   -0.00333    0.04152
 44 Ti    0.00000   -0.91354    0.69780
 45 O    -0.08183   -0.07805   -0.19316
 46 O     0.08183   -0.07805   -0.19316
 47 O    -0.00000    0.02217    0.04727
 48 O    -0.00000    0.00539    2.17398
 49 Ti   -0.00000    0.02231   -3.42523
 50 Ti    0.00000   -0.00111    3.04945
 51 O    -2.42919   -0.00221   -0.96238
 52 O     2.42919   -0.00221   -0.96238
 53 O    -0.00000    0.01746    1.13606
 54 O     0.00000   -0.00032   -1.65627
 55 Ti   -0.00000    0.01288    2.11968
 56 Ti    0.00000   -0.19121   -1.33594
 57 O    -0.85183   -0.02519    0.08594
 58 O     0.85183   -0.02519    0.08594
 59 O    -0.00000    0.07822   -0.92048
 60 O    -0.00000    0.03415    0.08683
 61 Ti   -0.00000    0.07230   -0.06905
 62 Ti    0.00000   -0.02394   -0.03799
 63 O     0.01760    0.01204    0.07109
 64 O    -0.01760    0.01204    0.07109
 65 O    -0.00000    0.05542    0.04067
 66 O     0.00000   -0.03812    0.02586
 67 Ti    0.00000   -0.05423   -0.06664
 68 Ti   -0.00000    0.10589   -0.04468
 69 O    -0.07536    0.03091    0.22505
 70 O     0.07536    0.03091    0.22505
 71 O     0.00000   -0.05141    0.07502
 72 N    -0.00000    1.08651   -0.16297
 73 N     0.00000   -1.19422    0.22073
 74 O    -0.00000    0.79294   -0.68557

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.386793   25.401944    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.491450   25.270370    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283611   23.748595    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:37  -4.46   +inf  -613.508338    3      1      
iter:   2  12:33:21  -5.07  -4.40  -613.509194    2      1      
iter:   3  12:35:04  -5.42  -4.47  -613.508557    2      1      
iter:   4  12:36:47  -5.41  -4.54  -613.509309    2      1      
iter:   5  12:38:31  -5.84  -4.64  -613.508907    2      1      
iter:   6  12:40:13  -5.65  -4.80  -613.508813    2      1      
iter:   7  12:41:57  -5.76  -4.94  -613.508816    2      1      
iter:   8  12:43:40  -6.25  -5.00  -613.508826    2      1      
iter:   9  12:45:22  -6.29  -5.07  -613.508762    2      1      
iter:  10  12:47:05  -6.69  -5.17  -613.508882    2      1      
iter:  11  12:48:50  -6.80  -5.18  -613.508799    2      1      
iter:  12  12:50:33  -6.91  -5.24  -613.508809    2      1      
iter:  13  12:52:16  -6.94  -5.33  -613.508782    2      1      
iter:  14  12:54:01  -7.10  -5.44  -613.508835    2      1      
iter:  15  12:55:45  -7.58  -5.55  -613.508816    2      1      

Converged after 15 iterations.

Dipole moment: (-53.295003, -62.597289, -0.492716) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.423601
Potential:     -813.104833
External:        +0.000000
XC:            -485.639270
Entropy (-ST):   -0.261909
Local:          +30.942640
--------------------------
Free energy:   -613.639771
Extrapolated:  -613.508816

Fermi level: -7.13439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.49952    0.21660
  0   297     -7.39388    0.20678
  0   298     -6.88385    0.01677
  0   299     -6.76141    0.00521

  1   296     -7.45524    0.42718
  1   297     -7.43181    0.42284
  1   298     -6.92946    0.05072
  1   299     -6.78097    0.01260



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.19010
  1 Ti    0.00000   -0.04640   -3.46318
  2 Ti    0.00000   -0.00326    3.04496
  3 O    -2.42760    0.00283   -0.96187
  4 O     2.42760    0.00283   -0.96187
  5 O    -0.00000    0.00141    1.29330
  6 O    -0.00000    0.01237   -1.65856
  7 Ti   -0.00000    0.01978    2.13878
  8 Ti   -0.00000    0.00273   -1.21729
  9 O    -0.86498    0.06631    0.13227
 10 O     0.86498    0.06631    0.13227
 11 O     0.00000   -0.01217   -1.02444
 12 O     0.00000   -0.08089    0.02527
 13 Ti    0.00000   -0.00679   -0.00331
 14 Ti   -0.00000    0.03662   -0.10939
 15 O     0.10613   -0.02474   -0.01103
 16 O    -0.10613   -0.02474   -0.01103
 17 O     0.00000   -0.05365   -0.19619
 18 O     0.00000   -0.05239    0.17365
 19 Ti   -0.00000    0.06935    0.00414
 20 Ru   -0.00000    0.22384   -0.32113
 21 O    -0.03446    0.05694    0.14606
 22 O     0.03446    0.05694    0.14606
 23 O     0.00000   -0.05785   -0.08300
 24 O     0.00000   -0.00991    2.17824
 25 Ti   -0.00000    0.02296   -3.47728
 26 Ti   -0.00000    0.00444    3.04430
 27 O    -2.42537   -0.00038   -0.96039
 28 O     2.42537   -0.00038   -0.96039
 29 O     0.00000   -0.00949    1.21053
 30 O     0.00000   -0.00745   -1.65105
 31 Ti    0.00000   -0.03327    2.14563
 32 Ti   -0.00000    0.18305   -1.43656
 33 O    -0.91877   -0.01265    0.18311
 34 O     0.91877   -0.01265    0.18311
 35 O     0.00000   -0.01690   -0.92595
 36 O     0.00000   -0.06750    0.05420
 37 Ti   -0.00000    0.06242   -0.02325
 38 Ti   -0.00000    0.02283   -0.05475
 39 O     0.05003    0.03274   -0.01309
 40 O    -0.05003    0.03274   -0.01309
 41 O     0.00000   -0.05459    0.03725
 42 O    -0.00000    0.04668    0.00199
 43 Ti    0.00000   -0.00369    0.04284
 44 Ti    0.00000   -0.92500    0.76586
 45 O    -0.08361   -0.07488   -0.19061
 46 O     0.08361   -0.07488   -0.19061
 47 O    -0.00000    0.02254    0.04745
 48 O    -0.00000    0.00538    2.17381
 49 Ti   -0.00000    0.02231   -3.42566
 50 Ti    0.00000   -0.00112    3.04919
 51 O    -2.42915   -0.00221   -0.96261
 52 O     2.42915   -0.00221   -0.96261
 53 O    -0.00000    0.01745    1.13597
 54 O     0.00000   -0.00031   -1.65621
 55 Ti   -0.00000    0.01287    2.11957
 56 Ti    0.00000   -0.19126   -1.33615
 57 O    -0.85185   -0.02520    0.08600
 58 O     0.85185   -0.02520    0.08600
 59 O    -0.00000    0.07819   -0.92024
 60 O    -0.00000    0.03411    0.08711
 61 Ti   -0.00000    0.07225   -0.06967
 62 Ti    0.00000   -0.02388   -0.03828
 63 O     0.01759    0.01203    0.07129
 64 O    -0.01759    0.01203    0.07129
 65 O    -0.00000    0.05519    0.04160
 66 O     0.00000   -0.03844    0.02648
 67 Ti    0.00000   -0.05427   -0.06521
 68 Ti   -0.00000    0.10917   -0.04492
 69 O    -0.07702    0.02755    0.22660
 70 O     0.07702    0.02755    0.22660
 71 O     0.00000   -0.05216    0.07480
 72 N    -0.00000    0.95832   -0.15086
 73 N     0.00000   -1.06617    0.20538
 74 O    -0.00000    0.80854   -0.75954

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.387593   25.401110    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.491855   25.271551    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283397   23.750546    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:09:20  -4.47   +inf  -613.504793    3      1      
iter:   2  13:11:07  -5.04  -4.16  -613.510296    3      1      
iter:   3  13:12:52  -5.41  -4.25  -613.507793    2      1      
iter:   4  13:14:37  -5.55  -4.55  -613.507789    2      1      
iter:   5  13:16:22  -5.67  -4.69  -613.507986    2      1      
iter:   6  13:18:05  -5.48  -4.79  -613.507835    2      1      
iter:   7  13:19:48  -6.06  -4.94  -613.507828    2      1      
iter:   8  13:21:32  -6.03  -5.06  -613.507759    2      1      
iter:   9  13:23:16  -6.18  -5.13  -613.507853    2      1      
iter:  10  13:25:00  -6.49  -5.19  -613.507776    2      1      
iter:  11  13:26:44  -6.76  -5.22  -613.507778    2      1      
iter:  12  13:28:28  -6.49  -5.22  -613.507797    2      1      
iter:  13  13:30:13  -6.84  -5.10  -613.507827    2      1      
iter:  14  13:31:57  -7.26  -5.38  -613.507799    2      1      
iter:  15  13:33:42  -7.30  -5.44  -613.507790    2      1      
iter:  16  13:35:28  -7.22  -5.49  -613.507843    2      1      
iter:  17  13:37:13  -7.33  -5.45  -613.507868    2      1      
iter:  18  13:38:55  -7.91  -5.56  -613.507829    2      1      

Converged after 18 iterations.

Dipole moment: (-53.295004, -62.576997, -0.493889) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.374533
Potential:     -813.067546
External:        +0.000000
XC:            -485.626912
Entropy (-ST):   -0.261811
Local:          +30.943002
--------------------------
Free energy:   -613.638734
Extrapolated:  -613.507829

Fermi level: -7.13548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50064    0.21660
  0   297     -7.39500    0.20679
  0   298     -6.88482    0.01675
  0   299     -6.76243    0.00520

  1   296     -7.45638    0.42719
  1   297     -7.43293    0.42285
  1   298     -6.93045    0.05068
  1   299     -6.78199    0.01259



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.19017
  1 Ti    0.00000   -0.04639   -3.46332
  2 Ti    0.00000   -0.00326    3.04478
  3 O    -2.42765    0.00283   -0.96182
  4 O     2.42765    0.00283   -0.96182
  5 O    -0.00000    0.00141    1.29345
  6 O    -0.00000    0.01237   -1.65842
  7 Ti   -0.00000    0.01980    2.13867
  8 Ti   -0.00000    0.00273   -1.21751
  9 O    -0.86498    0.06631    0.13232
 10 O     0.86498    0.06631    0.13232
 11 O     0.00000   -0.01217   -1.02434
 12 O     0.00000   -0.08086    0.02541
 13 Ti    0.00000   -0.00625   -0.00329
 14 Ti   -0.00000    0.03661   -0.10952
 15 O     0.10608   -0.02483   -0.01097
 16 O    -0.10608   -0.02483   -0.01097
 17 O     0.00000   -0.05358   -0.19688
 18 O     0.00000   -0.05226    0.17378
 19 Ti   -0.00000    0.06979    0.00429
 20 Ru   -0.00000    0.22239   -0.32042
 21 O    -0.03447    0.05616    0.14599
 22 O     0.03447    0.05616    0.14599
 23 O     0.00000   -0.05764   -0.08319
 24 O     0.00000   -0.00991    2.17831
 25 Ti   -0.00000    0.02296   -3.47743
 26 Ti   -0.00000    0.00444    3.04410
 27 O    -2.42541   -0.00038   -0.96034
 28 O     2.42541   -0.00038   -0.96034
 29 O     0.00000   -0.00949    1.21069
 30 O     0.00000   -0.00745   -1.65091
 31 Ti    0.00000   -0.03330    2.14551
 32 Ti   -0.00000    0.18303   -1.43683
 33 O    -0.91877   -0.01264    0.18315
 34 O     0.91877   -0.01264    0.18315
 35 O     0.00000   -0.01689   -0.92582
 36 O     0.00000   -0.06740    0.05446
 37 Ti   -0.00000    0.06173   -0.02327
 38 Ti   -0.00000    0.02262   -0.05502
 39 O     0.04999    0.03283   -0.01304
 40 O    -0.04999    0.03283   -0.01304
 41 O     0.00000   -0.05441    0.03803
 42 O    -0.00000    0.04677    0.00209
 43 Ti    0.00000   -0.00400    0.04311
 44 Ti    0.00000   -0.93608    0.83071
 45 O    -0.08542   -0.07142   -0.18971
 46 O     0.08542   -0.07142   -0.18971
 47 O    -0.00000    0.02285    0.04683
 48 O    -0.00000    0.00538    2.17388
 49 Ti   -0.00000    0.02231   -3.42582
 50 Ti    0.00000   -0.00111    3.04900
 51 O    -2.42919   -0.00221   -0.96256
 52 O     2.42919   -0.00221   -0.96256
 53 O    -0.00000    0.01745    1.13612
 54 O     0.00000   -0.00031   -1.65607
 55 Ti   -0.00000    0.01288    2.11943
 56 Ti    0.00000   -0.19124   -1.33640
 57 O    -0.85184   -0.02520    0.08604
 58 O     0.85184   -0.02520    0.08604
 59 O    -0.00000    0.07818   -0.92012
 60 O    -0.00000    0.03404    0.08731
 61 Ti   -0.00000    0.07226   -0.07030
 62 Ti    0.00000   -0.02366   -0.03861
 63 O     0.01769    0.01204    0.07137
 64 O    -0.01769    0.01204    0.07137
 65 O    -0.00000    0.05499    0.04231
 66 O     0.00000   -0.03874    0.02672
 67 Ti    0.00000   -0.05424   -0.06489
 68 Ti   -0.00000    0.11244   -0.04553
 69 O    -0.07904    0.02417    0.22714
 70 O     0.07904    0.02417    0.22714
 71 O     0.00000   -0.05274    0.07456
 72 N    -0.00000    0.87874   -0.14105
 73 N     0.00000   -0.98433    0.19978
 74 O    -0.00000    0.82251   -0.83654

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.388853   25.400235    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.491951   25.272825    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283188   23.752480    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:41  -4.44   +inf  -613.507711    3      1      
iter:   2  13:57:27  -5.08  -4.26  -613.507124    2      1      
iter:   3  13:59:12  -5.40  -4.33  -613.507727    2      1      
iter:   4  14:00:58  -5.45  -4.46  -613.506924    2      1      
iter:   5  14:02:45  -5.60  -4.57  -613.507371    2      1      
iter:   6  14:04:32  -5.54  -4.77  -613.507169    3      1      
iter:   7  14:06:18  -5.96  -4.82  -613.507190    2      1      
iter:   8  14:08:03  -6.22  -4.88  -613.507224    2      1      
iter:   9  14:09:49  -6.53  -5.00  -613.507237    2      1      
iter:  10  14:11:36  -6.67  -5.07  -613.507198    2      1      
iter:  11  14:13:24  -6.75  -5.17  -613.507325    2      1      
iter:  12  14:15:11  -7.11  -5.21  -613.507229    2      1      
iter:  13  14:16:57  -7.30  -5.25  -613.507268    2      1      
iter:  14  14:18:45  -7.38  -5.32  -613.507188    2      1      
iter:  15  14:20:31  -7.69  -5.55  -613.507206    2      1      

Converged after 15 iterations.

Dipole moment: (-53.295012, -62.545459, -0.495316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.440988
Potential:     -813.121540
External:        +0.000000
XC:            -485.639674
Entropy (-ST):   -0.261865
Local:          +30.943952
--------------------------
Free energy:   -613.638139
Extrapolated:  -613.507206

Fermi level: -7.13689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50191    0.21659
  0   297     -7.39628    0.20677
  0   298     -6.88617    0.01675
  0   299     -6.76386    0.00521

  1   296     -7.45770    0.42717
  1   297     -7.43420    0.42282
  1   298     -6.93181    0.05066
  1   299     -6.78343    0.01260



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.18992
  1 Ti    0.00000   -0.04639   -3.46393
  2 Ti    0.00000   -0.00326    3.04441
  3 O    -2.42761    0.00283   -0.96195
  4 O     2.42761    0.00283   -0.96195
  5 O    -0.00000    0.00141    1.29354
  6 O    -0.00000    0.01237   -1.65822
  7 Ti   -0.00000    0.01981    2.13832
  8 Ti   -0.00000    0.00271   -1.21796
  9 O    -0.86499    0.06632    0.13235
 10 O     0.86499    0.06632    0.13235
 11 O     0.00000   -0.01217   -1.02413
 12 O     0.00000   -0.08085    0.02565
 13 Ti    0.00000   -0.00589   -0.00340
 14 Ti   -0.00000    0.03649   -0.10971
 15 O     0.10602   -0.02492   -0.01089
 16 O    -0.10602   -0.02492   -0.01089
 17 O     0.00000   -0.05357   -0.19777
 18 O     0.00000   -0.05221    0.17395
 19 Ti   -0.00000    0.06997    0.00447
 20 Ru   -0.00000    0.22054   -0.31876
 21 O    -0.03444    0.05511    0.14583
 22 O     0.03444    0.05511    0.14583
 23 O     0.00000   -0.05744   -0.08383
 24 O     0.00000   -0.00991    2.17805
 25 Ti   -0.00000    0.02295   -3.47804
 26 Ti   -0.00000    0.00444    3.04373
 27 O    -2.42537   -0.00038   -0.96047
 28 O     2.42537   -0.00038   -0.96047
 29 O     0.00000   -0.00949    1.21079
 30 O     0.00000   -0.00746   -1.65072
 31 Ti    0.00000   -0.03332    2.14515
 32 Ti   -0.00000    0.18304   -1.43734
 33 O    -0.91878   -0.01264    0.18317
 34 O     0.91878   -0.01264    0.18317
 35 O     0.00000   -0.01688   -0.92562
 36 O     0.00000   -0.06732    0.05480
 37 Ti   -0.00000    0.06117   -0.02351
 38 Ti   -0.00000    0.02253   -0.05536
 39 O     0.04995    0.03289   -0.01300
 40 O    -0.04995    0.03289   -0.01300
 41 O     0.00000   -0.05421    0.03886
 42 O    -0.00000    0.04692    0.00235
 43 Ti    0.00000   -0.00426    0.04390
 44 Ti    0.00000   -0.94752    0.89959
 45 O    -0.08748   -0.06732   -0.18819
 46 O     0.08748   -0.06732   -0.18819
 47 O    -0.00000    0.02323    0.04665
 48 O    -0.00000    0.00539    2.17361
 49 Ti   -0.00000    0.02232   -3.42644
 50 Ti    0.00000   -0.00111    3.04863
 51 O    -2.42914   -0.00221   -0.96269
 52 O     2.42914   -0.00221   -0.96269
 53 O    -0.00000    0.01745    1.13621
 54 O     0.00000   -0.00031   -1.65587
 55 Ti   -0.00000    0.01289    2.11907
 56 Ti    0.00000   -0.19122   -1.33688
 57 O    -0.85185   -0.02520    0.08605
 58 O     0.85185   -0.02520    0.08605
 59 O    -0.00000    0.07818   -0.91990
 60 O    -0.00000    0.03401    0.08763
 61 Ti   -0.00000    0.07238   -0.07096
 62 Ti    0.00000   -0.02343   -0.03890
 63 O     0.01778    0.01207    0.07149
 64 O    -0.01778    0.01207    0.07149
 65 O    -0.00000    0.05479    0.04317
 66 O     0.00000   -0.03902    0.02715
 67 Ti    0.00000   -0.05407   -0.06398
 68 Ti   -0.00000    0.11589   -0.04605
 69 O    -0.08118    0.02070    0.22827
 70 O     0.08118    0.02070    0.22827
 71 O     0.00000   -0.05343    0.07412
 72 N    -0.00000    0.69228   -0.11320
 73 N     0.00000   -0.79639    0.16929
 74 O    -0.00000    0.83653   -0.91134

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.389526   25.399518    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.492861   25.273898    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283011   23.754326    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:44:00  -4.48   +inf  -613.501220    2      1      
iter:   2  14:45:47  -5.02  -4.02  -613.508961    3      1      
iter:   3  14:47:33  -5.41  -4.12  -613.505655    2      1      
iter:   4  14:49:18  -5.53  -4.40  -613.505378    2      1      
iter:   5  14:51:05  -5.63  -4.65  -613.505684    2      1      
iter:   6  14:52:49  -5.54  -4.73  -613.505464    2      1      
iter:   7  14:54:32  -6.08  -4.93  -613.505446    2      1      
iter:   8  14:56:16  -6.01  -4.98  -613.505383    2      1      
iter:   9  14:58:01  -6.05  -5.05  -613.505439    2      1      
iter:  10  14:59:45  -6.31  -5.20  -613.505399    2      1      
iter:  11  15:01:32  -6.43  -5.24  -613.505332    2      1      
iter:  12  15:03:16  -6.51  -5.21  -613.505389    2      1      
iter:  13  15:05:01  -6.28  -5.16  -613.505392    2      1      
iter:  14  15:06:47  -7.03  -5.05  -613.505350    2      1      
iter:  15  15:08:30  -6.70  -5.15  -613.505364    2      1      
iter:  16  15:10:14  -6.68  -5.03  -613.505368    2      1      
iter:  17  15:11:59  -7.26  -5.20  -613.505374    2      1      
iter:  18  15:13:41  -7.37  -5.27  -613.505380    2      1      
iter:  19  15:15:24  -6.59  -5.32  -613.505434    2      1      
iter:  20  15:17:05  -7.10  -5.50  -613.505374    2      1      
iter:  21  15:18:40  -7.04  -5.53  -613.505420    2      1      
iter:  22  15:20:08  -7.52  -5.47  -613.505413    2      1      

Converged after 22 iterations.

Dipole moment: (-53.295018, -62.527873, -0.496662) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.299719
Potential:     -813.011580
External:        +0.000000
XC:            -485.607419
Entropy (-ST):   -0.261686
Local:          +30.944710
--------------------------
Free energy:   -613.636256
Extrapolated:  -613.505413

Fermi level: -7.13798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50316    0.21660
  0   297     -7.39754    0.20679
  0   298     -6.88712    0.01672
  0   299     -6.76486    0.00520

  1   296     -7.45894    0.42720
  1   297     -7.43546    0.42285
  1   298     -6.93277    0.05059
  1   299     -6.78444    0.01259



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19067
  1 Ti    0.00000   -0.04639   -3.46322
  2 Ti    0.00000   -0.00326    3.04481
  3 O    -2.42767    0.00283   -0.96160
  4 O     2.42767    0.00283   -0.96160
  5 O    -0.00000    0.00141    1.29379
  6 O    -0.00000    0.01237   -1.65826
  7 Ti   -0.00000    0.01980    2.13834
  8 Ti   -0.00000    0.00273   -1.21800
  9 O    -0.86500    0.06631    0.13236
 10 O     0.86500    0.06631    0.13236
 11 O     0.00000   -0.01217   -1.02412
 12 O     0.00000   -0.08083    0.02565
 13 Ti    0.00000   -0.00550   -0.00363
 14 Ti   -0.00000    0.03662   -0.11003
 15 O     0.10599   -0.02503   -0.01092
 16 O    -0.10599   -0.02503   -0.01092
 17 O     0.00000   -0.05333   -0.19825
 18 O     0.00000   -0.05203    0.17386
 19 Ti   -0.00000    0.07033    0.00367
 20 Ru   -0.00000    0.21969   -0.31859
 21 O    -0.03415    0.05432    0.14493
 22 O     0.03415    0.05432    0.14493
 23 O     0.00000   -0.05700   -0.08464
 24 O     0.00000   -0.00991    2.17883
 25 Ti   -0.00000    0.02295   -3.47733
 26 Ti   -0.00000    0.00444    3.04414
 27 O    -2.42544   -0.00038   -0.96012
 28 O     2.42544   -0.00038   -0.96012
 29 O     0.00000   -0.00949    1.21107
 30 O     0.00000   -0.00745   -1.65076
 31 Ti    0.00000   -0.03330    2.14519
 32 Ti   -0.00000    0.18306   -1.43737
 33 O    -0.91879   -0.01264    0.18320
 34 O     0.91879   -0.01264    0.18320
 35 O     0.00000   -0.01687   -0.92557
 36 O     0.00000   -0.06723    0.05500
 37 Ti   -0.00000    0.06074   -0.02358
 38 Ti   -0.00000    0.02240   -0.05570
 39 O     0.04994    0.03302   -0.01303
 40 O    -0.04994    0.03302   -0.01303
 41 O     0.00000   -0.05401    0.03997
 42 O    -0.00000    0.04697    0.00241
 43 Ti    0.00000   -0.00369    0.04356
 44 Ti    0.00000   -0.95715    0.95402
 45 O    -0.08961   -0.06357   -0.18738
 46 O     0.08961   -0.06357   -0.18738
 47 O    -0.00000    0.02347    0.04537
 48 O    -0.00000    0.00538    2.17438
 49 Ti   -0.00000    0.02231   -3.42572
 50 Ti    0.00000   -0.00112    3.04904
 51 O    -2.42921   -0.00221   -0.96234
 52 O     2.42921   -0.00221   -0.96234
 53 O    -0.00000    0.01745    1.13649
 54 O     0.00000   -0.00031   -1.65592
 55 Ti   -0.00000    0.01288    2.11914
 56 Ti    0.00000   -0.19126   -1.33689
 57 O    -0.85186   -0.02521    0.08610
 58 O     0.85186   -0.02521    0.08610
 59 O    -0.00000    0.07817   -0.91987
 60 O    -0.00000    0.03392    0.08778
 61 Ti   -0.00000    0.07229   -0.07149
 62 Ti    0.00000   -0.02343   -0.03943
 63 O     0.01792    0.01207    0.07152
 64 O    -0.01792    0.01207    0.07152
 65 O    -0.00000    0.05445    0.04389
 66 O     0.00000   -0.03935    0.02723
 67 Ti    0.00000   -0.05465   -0.06432
 68 Ti   -0.00000    0.11825   -0.04706
 69 O    -0.08358    0.01708    0.22841
 70 O     0.08358    0.01708    0.22841
 71 O     0.00000   -0.05427    0.07319
 72 N    -0.00000    0.69824   -0.10619
 73 N     0.00000   -0.81025    0.16466
 74 O    -0.00000    0.84792   -0.97946

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.391630   25.398748    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.492584   25.274984    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.282879   23.756143    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:25:11  -4.25   +inf  -613.512286    3      1      
iter:   2  15:26:57  -4.91  -3.80  -613.501446    3      1      
iter:   3  15:28:44  -5.37  -3.89  -613.505414    3      1      
iter:   4  15:30:32  -5.26  -4.09  -613.505002    3      1      
iter:   5  15:32:18  -5.20  -4.28  -613.506050    3      1      
iter:   6  15:34:05  -5.02  -4.46  -613.504711    3      1      
iter:   7  15:35:52  -5.66  -4.45  -613.504694    2      1      
iter:   8  15:37:38  -5.96  -4.63  -613.504850    2      1      
iter:   9  15:39:24  -6.46  -4.71  -613.504890    2      1      
iter:  10  15:41:10  -6.44  -4.79  -613.505101    2      1      
iter:  11  15:42:57  -6.81  -4.96  -613.504964    2      1      
iter:  12  15:44:44  -6.99  -5.00  -613.505087    2      1      
iter:  13  15:46:31  -6.73  -5.03  -613.504978    2      1      
iter:  14  15:48:17  -7.08  -5.24  -613.505024    2      1      
iter:  15  15:50:04  -7.38  -5.34  -613.505003    2      1      
iter:  16  15:51:50  -7.61  -5.44  -613.504978    2      1      

Converged after 16 iterations.

Dipole moment: (-53.295027, -62.475489, -0.498466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.562874
Potential:     -813.221252
External:        +0.000000
XC:            -485.661883
Entropy (-ST):   -0.261670
Local:          +30.946118
--------------------------
Free energy:   -613.635813
Extrapolated:  -613.504978

Fermi level: -7.13965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50478    0.21660
  0   297     -7.39917    0.20679
  0   298     -6.88870    0.01671
  0   299     -6.76651    0.00520

  1   296     -7.46061    0.42720
  1   297     -7.43708    0.42284
  1   298     -6.93437    0.05056
  1   299     -6.78609    0.01259



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19011
  1 Ti    0.00000   -0.04639   -3.46441
  2 Ti    0.00000   -0.00326    3.04416
  3 O    -2.42765    0.00283   -0.96188
  4 O     2.42765    0.00283   -0.96188
  5 O    -0.00000    0.00141    1.29376
  6 O    -0.00000    0.01237   -1.65802
  7 Ti   -0.00000    0.01985    2.13815
  8 Ti   -0.00000    0.00271   -1.21835
  9 O    -0.86500    0.06633    0.13243
 10 O     0.86500    0.06633    0.13243
 11 O     0.00000   -0.01218   -1.02384
 12 O     0.00000   -0.08083    0.02603
 13 Ti    0.00000   -0.00500   -0.00339
 14 Ti   -0.00000    0.03649   -0.10984
 15 O     0.10596   -0.02507   -0.01075
 16 O    -0.10596   -0.02507   -0.01075
 17 O     0.00000   -0.05328   -0.19932
 18 O     0.00000   -0.05196    0.17416
 19 Ti   -0.00000    0.07063    0.00480
 20 Ru   -0.00000    0.21810   -0.31711
 21 O    -0.03432    0.05343    0.14571
 22 O     0.03432    0.05343    0.14571
 23 O     0.00000   -0.05697   -0.08471
 24 O     0.00000   -0.00991    2.17825
 25 Ti   -0.00000    0.02295   -3.47852
 26 Ti   -0.00000    0.00443    3.04348
 27 O    -2.42542   -0.00038   -0.96040
 28 O     2.42542   -0.00038   -0.96040
 29 O     0.00000   -0.00949    1.21101
 30 O     0.00000   -0.00746   -1.65052
 31 Ti    0.00000   -0.03337    2.14498
 32 Ti   -0.00000    0.18300   -1.43783
 33 O    -0.91879   -0.01265    0.18326
 34 O     0.91879   -0.01265    0.18326
 35 O     0.00000   -0.01687   -0.92535
 36 O     0.00000   -0.06719    0.05536
 37 Ti   -0.00000    0.06009   -0.02345
 38 Ti   -0.00000    0.02222   -0.05560
 39 O     0.04994    0.03301   -0.01285
 40 O    -0.04994    0.03301   -0.01285
 41 O     0.00000   -0.05392    0.04074
 42 O    -0.00000    0.04716    0.00283
 43 Ti    0.00000   -0.00436    0.04497
 44 Ti    0.00000   -0.96773    1.01967
 45 O    -0.09147   -0.06007   -0.18558
 46 O     0.09147   -0.06007   -0.18558
 47 O    -0.00000    0.02384    0.04575
 48 O    -0.00000    0.00538    2.17381
 49 Ti   -0.00000    0.02232   -3.42693
 50 Ti    0.00000   -0.00111    3.04837
 51 O    -2.42919   -0.00221   -0.96263
 52 O     2.42919   -0.00221   -0.96263
 53 O    -0.00000    0.01745    1.13643
 54 O     0.00000   -0.00030   -1.65568
 55 Ti   -0.00000    0.01289    2.11886
 56 Ti    0.00000   -0.19119   -1.33734
 57 O    -0.85185   -0.02521    0.08611
 58 O     0.85185   -0.02521    0.08611
 59 O    -0.00000    0.07817   -0.91960
 60 O    -0.00000    0.03395    0.08808
 61 Ti   -0.00000    0.07234   -0.07182
 62 Ti    0.00000   -0.02312   -0.03929
 63 O     0.01798    0.01210    0.07175
 64 O    -0.01798    0.01210    0.07175
 65 O    -0.00000    0.05433    0.04469
 66 O     0.00000   -0.03960    0.02774
 67 Ti    0.00000   -0.05437   -0.06279
 68 Ti   -0.00000    0.12173   -0.04706
 69 O    -0.08538    0.01378    0.22991
 70 O     0.08538    0.01378    0.22991
 71 O     0.00000   -0.05472    0.07327
 72 N    -0.00000    0.34461   -0.06446
 73 N     0.00000   -0.45719    0.12095
 74 O    -0.00000    0.86025   -1.04991

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.392213   25.398180    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.494075   25.275841    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.282899   23.757822    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:01:47  -4.43   +inf  -613.494929    3      1      
iter:   2  16:03:30  -4.86  -3.76  -613.510361    3      1      
iter:   3  16:05:13  -5.37  -3.87  -613.503722    3      1      
iter:   4  16:06:57  -5.38  -4.20  -613.502543    3      1      
iter:   5  16:08:41  -5.57  -4.51  -613.503811    2      1      
iter:   6  16:10:24  -5.34  -4.49  -613.502717    3      1      
iter:   7  16:12:08  -5.96  -4.80  -613.503120    2      1      
iter:   8  16:13:52  -5.93  -4.80  -613.502867    2      1      
iter:   9  16:15:37  -6.03  -4.86  -613.502876    2      1      
iter:  10  16:17:21  -6.25  -5.03  -613.502856    2      1      
iter:  11  16:19:06  -6.57  -5.08  -613.502851    2      1      
iter:  12  16:20:50  -6.98  -5.10  -613.502804    2      1      
iter:  13  16:22:35  -6.94  -5.18  -613.502896    2      1      
iter:  14  16:24:19  -6.87  -5.27  -613.502780    2      1      
iter:  15  16:26:03  -7.13  -5.30  -613.502829    2      1      
iter:  16  16:27:49  -7.54  -5.30  -613.502821    2      1      

Converged after 16 iterations.

Dipole moment: (-53.295026, -62.460195, -0.498963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.329669
Potential:     -813.037731
External:        +0.000000
XC:            -485.610113
Entropy (-ST):   -0.261633
Local:          +30.946170
--------------------------
Free energy:   -613.633637
Extrapolated:  -613.502821

Fermi level: -7.14023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50536    0.21660
  0   297     -7.39975    0.20679
  0   298     -6.88920    0.01670
  0   299     -6.76704    0.00520

  1   296     -7.46120    0.42720
  1   297     -7.43765    0.42284
  1   298     -6.93488    0.05053
  1   299     -6.78663    0.01258



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19063
  1 Ti    0.00000   -0.04639   -3.46367
  2 Ti    0.00000   -0.00326    3.04428
  3 O    -2.42771    0.00283   -0.96147
  4 O     2.42771    0.00283   -0.96147
  5 O    -0.00000    0.00142    1.29421
  6 O    -0.00000    0.01237   -1.65784
  7 Ti   -0.00000    0.01984    2.13811
  8 Ti   -0.00000    0.00271   -1.21842
  9 O    -0.86501    0.06630    0.13249
 10 O     0.86501    0.06630    0.13249
 11 O     0.00000   -0.01217   -1.02390
 12 O     0.00000   -0.08077    0.02596
 13 Ti    0.00000   -0.00446   -0.00361
 14 Ti   -0.00000    0.03650   -0.11034
 15 O     0.10593   -0.02519   -0.01089
 16 O    -0.10593   -0.02519   -0.01089
 17 O     0.00000   -0.05316   -0.20000
 18 O     0.00000   -0.05184    0.17384
 19 Ti   -0.00000    0.07101    0.00453
 20 Ru   -0.00000    0.21663   -0.31545
 21 O    -0.03411    0.05257    0.14434
 22 O     0.03411    0.05257    0.14434
 23 O     0.00000   -0.05654   -0.08449
 24 O     0.00000   -0.00992    2.17878
 25 Ti   -0.00000    0.02294   -3.47779
 26 Ti   -0.00000    0.00444    3.04361
 27 O    -2.42548   -0.00038   -0.95999
 28 O     2.42548   -0.00038   -0.95999
 29 O     0.00000   -0.00949    1.21155
 30 O     0.00000   -0.00744   -1.65034
 31 Ti    0.00000   -0.03335    2.14494
 32 Ti   -0.00000    0.18300   -1.43794
 33 O    -0.91880   -0.01262    0.18332
 34 O     0.91880   -0.01262    0.18332
 35 O     0.00000   -0.01686   -0.92532
 36 O     0.00000   -0.06701    0.05542
 37 Ti   -0.00000    0.05932   -0.02386
 38 Ti   -0.00000    0.02203   -0.05634
 39 O     0.04992    0.03315   -0.01301
 40 O    -0.04992    0.03315   -0.01301
 41 O     0.00000   -0.05372    0.04107
 42 O    -0.00000    0.04715    0.00243
 43 Ti    0.00000   -0.00450    0.04479
 44 Ti    0.00000   -0.97650    1.07356
 45 O    -0.09302   -0.05697   -0.18527
 46 O     0.09302   -0.05697   -0.18527
 47 O    -0.00000    0.02404    0.04497
 48 O    -0.00000    0.00539    2.17433
 49 Ti   -0.00000    0.02232   -3.42620
 50 Ti    0.00000   -0.00111    3.04851
 51 O    -2.42925   -0.00221   -0.96222
 52 O     2.42925   -0.00221   -0.96222
 53 O    -0.00000    0.01744    1.13695
 54 O     0.00000   -0.00032   -1.65550
 55 Ti   -0.00000    0.01289    2.11881
 56 Ti    0.00000   -0.19119   -1.33743
 57 O    -0.85186   -0.02521    0.08618
 58 O     0.85186   -0.02521    0.08618
 59 O    -0.00000    0.07815   -0.91962
 60 O    -0.00000    0.03377    0.08812
 61 Ti   -0.00000    0.07248   -0.07283
 62 Ti    0.00000   -0.02292   -0.04006
 63 O     0.01814    0.01208    0.07158
 64 O    -0.01814    0.01208    0.07158
 65 O    -0.00000    0.05408    0.04509
 66 O     0.00000   -0.03988    0.02745
 67 Ti    0.00000   -0.05428   -0.06283
 68 Ti   -0.00000    0.12437   -0.04779
 69 O    -0.08702    0.01111    0.22949
 70 O     0.08702    0.01111    0.22949
 71 O     0.00000   -0.05562    0.07318
 72 N    -0.00000    0.44694   -0.06740
 73 N     0.00000   -0.57104    0.13097
 74 O    -0.00000    0.86795   -1.11012

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.394516   25.397526    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.494155   25.276779    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283080   23.759501    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:43:25  -4.31   +inf  -613.509809    3      1      
iter:   2  16:45:10  -4.92  -3.81  -613.497698    3      1      
iter:   3  16:46:55  -5.38  -3.90  -613.502195    3      1      
iter:   4  16:48:40  -5.35  -4.14  -613.501805    3      1      
iter:   5  16:50:25  -5.25  -4.31  -613.503125    3      1      
iter:   6  16:52:12  -5.12  -4.46  -613.501573    3      1      
iter:   7  16:54:05  -5.76  -4.51  -613.501483    2      1      
iter:   8  16:55:56  -6.07  -4.65  -613.501741    2      1      
iter:   9  16:57:50  -6.53  -4.76  -613.501748    2      1      
iter:  10  16:59:47  -6.64  -4.87  -613.501908    2      1      
iter:  11  17:01:43  -6.75  -5.01  -613.501875    2      1      
iter:  12  17:03:36  -6.92  -5.08  -613.501934    2      1      
iter:  13  17:05:33  -7.06  -5.09  -613.501893    2      1      
iter:  14  17:07:29  -7.23  -5.17  -613.501918    2      1      
iter:  15  17:09:26  -7.48  -5.30  -613.501853    2      1      

Converged after 15 iterations.

Dipole moment: (-53.295034, -62.402812, -0.501250) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.577486
Potential:     -813.235022
External:        +0.000000
XC:            -485.661466
Entropy (-ST):   -0.261567
Local:          +30.947933
--------------------------
Free energy:   -613.632636
Extrapolated:  -613.501853

Fermi level: -7.14223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50739    0.21660
  0   297     -7.40179    0.20680
  0   298     -6.89111    0.01668
  0   299     -6.76898    0.00519

  1   296     -7.46326    0.42721
  1   297     -7.43969    0.42285
  1   298     -6.93680    0.05050
  1   299     -6.78858    0.01257



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19018
  1 Ti    0.00000   -0.04640   -3.46492
  2 Ti    0.00000   -0.00326    3.04381
  3 O    -2.42766    0.00283   -0.96193
  4 O     2.42766    0.00283   -0.96193
  5 O    -0.00000    0.00142    1.29392
  6 O    -0.00000    0.01237   -1.65790
  7 Ti   -0.00000    0.01981    2.13789
  8 Ti   -0.00000    0.00273   -1.21865
  9 O    -0.86501    0.06631    0.13250
 10 O     0.86501    0.06631    0.13250
 11 O     0.00000   -0.01216   -1.02365
 12 O     0.00000   -0.08076    0.02627
 13 Ti    0.00000   -0.00419   -0.00353
 14 Ti   -0.00000    0.03651   -0.11038
 15 O     0.10588   -0.02521   -0.01068
 16 O    -0.10588   -0.02521   -0.01068
 17 O     0.00000   -0.05314   -0.20079
 18 O     0.00000   -0.05178    0.17434
 19 Ti   -0.00000    0.07119    0.00678
 20 Ru   -0.00000    0.21503   -0.31446
 21 O    -0.03422    0.05197    0.14573
 22 O     0.03422    0.05197    0.14573
 23 O     0.00000   -0.05663   -0.08413
 24 O     0.00000   -0.00991    2.17833
 25 Ti   -0.00000    0.02296   -3.47903
 26 Ti   -0.00000    0.00444    3.04315
 27 O    -2.42543   -0.00038   -0.96045
 28 O     2.42543   -0.00038   -0.96045
 29 O     0.00000   -0.00949    1.21121
 30 O     0.00000   -0.00745   -1.65039
 31 Ti    0.00000   -0.03330    2.14474
 32 Ti   -0.00000    0.18305   -1.43815
 33 O    -0.91880   -0.01262    0.18334
 34 O     0.91880   -0.01262    0.18334
 35 O     0.00000   -0.01685   -0.92512
 36 O     0.00000   -0.06699    0.05576
 37 Ti   -0.00000    0.05902   -0.02371
 38 Ti   -0.00000    0.02196   -0.05640
 39 O     0.04988    0.03316   -0.01282
 40 O    -0.04988    0.03316   -0.01282
 41 O     0.00000   -0.05365    0.04183
 42 O    -0.00000    0.04731    0.00296
 43 Ti    0.00000   -0.00500    0.04705
 44 Ti    0.00000   -0.98381    1.12674
 45 O    -0.09442   -0.05417   -0.18262
 46 O     0.09442   -0.05417   -0.18262
 47 O    -0.00000    0.02426    0.04567
 48 O    -0.00000    0.00538    2.17388
 49 Ti   -0.00000    0.02232   -3.42742
 50 Ti    0.00000   -0.00112    3.04804
 51 O    -2.42920   -0.00221   -0.96267
 52 O     2.42920   -0.00221   -0.96267
 53 O    -0.00000    0.01745    1.13662
 54 O     0.00000   -0.00031   -1.65555
 55 Ti   -0.00000    0.01287    2.11864
 56 Ti    0.00000   -0.19126   -1.33763
 57 O    -0.85187   -0.02521    0.08621
 58 O     0.85187   -0.02521    0.08621
 59 O    -0.00000    0.07814   -0.91938
 60 O    -0.00000    0.03379    0.08842
 61 Ti   -0.00000    0.07241   -0.07312
 62 Ti    0.00000   -0.02286   -0.04018
 63 O     0.01813    0.01210    0.07180
 64 O    -0.01813    0.01210    0.07180
 65 O    -0.00000    0.05396    0.04583
 66 O     0.00000   -0.04008    0.02822
 67 Ti    0.00000   -0.05404   -0.06050
 68 Ti   -0.00000    0.12698   -0.04693
 69 O    -0.08863    0.00848    0.23120
 70 O     0.08863    0.00848    0.23120
 71 O     0.00000   -0.05587    0.07371
 72 N    -0.00000    0.10851   -0.02670
 73 N     0.00000   -0.24324    0.08931
 74 O    -0.00000    0.87554   -1.16712

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.396112   25.397029    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.495275   25.277499    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.283511   23.760993    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:27:29  -4.65   +inf  -613.499162    3      1      
iter:   2  17:29:28  -5.29  -4.43  -613.501351    2      1      
iter:   3  17:31:25  -5.65  -4.51  -613.500289    2      1      
iter:   4  17:33:23  -5.87  -4.69  -613.500466    1      1      
iter:   5  17:35:22  -5.97  -4.81  -613.500478    2      1      
iter:   6  17:37:19  -5.81  -4.93  -613.500416    2      1      
iter:   7  17:39:17  -6.41  -5.05  -613.500430    2      1      
iter:   8  17:41:17  -6.30  -5.19  -613.500327    2      1      
iter:   9  17:43:12  -6.43  -5.24  -613.500409    2      1      
iter:  10  17:45:11  -6.85  -5.27  -613.500411    2      1      
iter:  11  17:47:07  -6.83  -5.29  -613.500326    2      1      
iter:  12  17:49:09  -7.26  -5.23  -613.500308    2      1      
iter:  13  17:51:11  -7.49  -5.22  -613.500309    2      1      

Converged after 13 iterations.

Dipole moment: (-53.295028, -62.362377, -0.502653) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.596118
Potential:     -813.254979
External:        +0.000000
XC:            -485.660642
Entropy (-ST):   -0.261757
Local:          +30.950073
--------------------------
Free energy:   -613.631188
Extrapolated:  -613.500309

Fermi level: -7.14363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50856    0.21659
  0   297     -7.40296    0.20676
  0   298     -6.89255    0.01669
  0   299     -6.77048    0.00520

  1   296     -7.46444    0.42717
  1   297     -7.44085    0.42280
  1   298     -6.93825    0.05052
  1   299     -6.79008    0.01259



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19061
  1 Ti    0.00000   -0.04639   -3.46415
  2 Ti    0.00000   -0.00326    3.04428
  3 O    -2.42765    0.00283   -0.96161
  4 O     2.42765    0.00283   -0.96161
  5 O    -0.00000    0.00142    1.29419
  6 O    -0.00000    0.01237   -1.65771
  7 Ti   -0.00000    0.01981    2.13762
  8 Ti   -0.00000    0.00272   -1.21904
  9 O    -0.86500    0.06631    0.13251
 10 O     0.86500    0.06631    0.13251
 11 O     0.00000   -0.01217   -1.02357
 12 O     0.00000   -0.08079    0.02626
 13 Ti    0.00000   -0.00411   -0.00401
 14 Ti   -0.00000    0.03651   -0.11072
 15 O     0.10586   -0.02532   -0.01078
 16 O    -0.10586   -0.02532   -0.01078
 17 O     0.00000   -0.05303   -0.20101
 18 O     0.00000   -0.05175    0.17439
 19 Ti   -0.00000    0.07138    0.00332
 20 Ru   -0.00000    0.21397   -0.31453
 21 O    -0.03385    0.05098    0.14283
 22 O     0.03385    0.05098    0.14283
 23 O     0.00000   -0.05561   -0.08694
 24 O     0.00000   -0.00992    2.17874
 25 Ti   -0.00000    0.02294   -3.47827
 26 Ti   -0.00000    0.00444    3.04362
 27 O    -2.42542   -0.00038   -0.96013
 28 O     2.42542   -0.00038   -0.96013
 29 O     0.00000   -0.00949    1.21147
 30 O     0.00000   -0.00746   -1.65021
 31 Ti    0.00000   -0.03332    2.14447
 32 Ti   -0.00000    0.18306   -1.43852
 33 O    -0.91879   -0.01263    0.18335
 34 O     0.91879   -0.01263    0.18335
 35 O     0.00000   -0.01684   -0.92500
 36 O     0.00000   -0.06690    0.05589
 37 Ti   -0.00000    0.05891   -0.02419
 38 Ti   -0.00000    0.02194   -0.05673
 39 O     0.04989    0.03327   -0.01290
 40 O    -0.04989    0.03327   -0.01290
 41 O     0.00000   -0.05351    0.04241
 42 O    -0.00000    0.04738    0.00332
 43 Ti    0.00000   -0.00432    0.04537
 44 Ti    0.00000   -0.99063    1.16735
 45 O    -0.09617   -0.05029   -0.18216
 46 O     0.09617   -0.05029   -0.18216
 47 O    -0.00000    0.02444    0.04368
 48 O    -0.00000    0.00539    2.17429
 49 Ti   -0.00000    0.02232   -3.42667
 50 Ti    0.00000   -0.00112    3.04851
 51 O    -2.42919   -0.00221   -0.96236
 52 O     2.42919   -0.00221   -0.96236
 53 O    -0.00000    0.01745    1.13688
 54 O     0.00000   -0.00030   -1.65537
 55 Ti   -0.00000    0.01288    2.11840
 56 Ti    0.00000   -0.19126   -1.33798
 57 O    -0.85187   -0.02521    0.08623
 58 O     0.85187   -0.02521    0.08623
 59 O    -0.00000    0.07814   -0.91927
 60 O    -0.00000    0.03373    0.08850
 61 Ti   -0.00000    0.07241   -0.07385
 62 Ti    0.00000   -0.02284   -0.04059
 63 O     0.01824    0.01209    0.07178
 64 O    -0.01824    0.01209    0.07178
 65 O    -0.00000    0.05375    0.04668
 66 O     0.00000   -0.04027    0.02830
 67 Ti    0.00000   -0.05479   -0.06222
 68 Ti   -0.00000    0.12876   -0.04967
 69 O    -0.09026    0.00535    0.23062
 70 O     0.09026    0.00535    0.23062
 71 O     0.00000   -0.05706    0.07088
 72 N    -0.00000    0.02033   -0.00623
 73 N     0.00000   -0.17176    0.06846
 74 O    -0.00000    0.87924   -1.21162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.397685   25.396675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.496635   25.277992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.284253   23.762448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:32  -4.60   +inf  -613.499869    2      1      
iter:   2  18:17:31  -5.20  -4.44  -613.498505    2      1      
iter:   3  18:19:33  -5.58  -4.57  -613.499319    2      1      
iter:   4  18:21:33  -5.94  -4.63  -613.499077    2      1      
iter:   5  18:23:34  -5.90  -4.72  -613.499141    2      1      
iter:   6  18:25:31  -5.07  -4.86  -613.499137    2      1      
iter:   7  18:27:30  -5.90  -4.89  -613.499086    2      1      
iter:   8  18:29:31  -5.64  -5.12  -613.499153    2      1      
iter:   9  18:31:33  -6.63  -4.90  -613.499171    2      1      
iter:  10  18:33:34  -5.60  -5.06  -613.498991    2      1      
iter:  11  18:35:35  -6.16  -5.26  -613.499095    2      1      
iter:  12  18:37:35  -6.78  -5.27  -613.499073    2      1      
iter:  13  18:39:34  -6.71  -5.33  -613.499058    2      1      
iter:  14  18:41:33  -6.02  -5.34  -613.499056    2      1      
iter:  15  18:43:35  -6.66  -5.21  -613.499106    2      1      
iter:  16  18:45:33  -6.63  -5.49  -613.499068    2      1      
iter:  17  18:47:26  -6.58  -5.63  -613.499109    2      1      
iter:  18  18:49:21  -7.70  -5.67  -613.499079    2      1      

Converged after 18 iterations.

Dipole moment: (-53.295024, -62.323860, -0.502609) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.538071
Potential:     -813.207309
External:        +0.000000
XC:            -485.648277
Entropy (-ST):   -0.261580
Local:          +30.949227
--------------------------
Free energy:   -613.629869
Extrapolated:  -613.499079

Fermi level: -7.14347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50861    0.21660
  0   297     -7.40301    0.20679
  0   298     -6.89227    0.01667
  0   299     -6.77020    0.00519

  1   296     -7.46448    0.42721
  1   297     -7.44091    0.42285
  1   298     -6.93799    0.05047
  1   299     -6.78981    0.01257



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19074
  1 Ti    0.00000   -0.04639   -3.46418
  2 Ti    0.00000   -0.00326    3.04415
  3 O    -2.42776    0.00283   -0.96160
  4 O     2.42776    0.00283   -0.96160
  5 O    -0.00000    0.00142    1.29430
  6 O    -0.00000    0.01237   -1.65768
  7 Ti   -0.00000    0.01983    2.13773
  8 Ti   -0.00000    0.00271   -1.21899
  9 O    -0.86499    0.06630    0.13255
 10 O     0.86499    0.06630    0.13255
 11 O     0.00000   -0.01217   -1.02354
 12 O     0.00000   -0.08076    0.02629
 13 Ti    0.00000   -0.00375   -0.00387
 14 Ti   -0.00000    0.03652   -0.11086
 15 O     0.10577   -0.02536   -0.01075
 16 O    -0.10577   -0.02536   -0.01075
 17 O     0.00000   -0.05287   -0.20151
 18 O     0.00000   -0.05158    0.17447
 19 Ti   -0.00000    0.07143    0.00451
 20 Ru   -0.00000    0.21283   -0.31439
 21 O    -0.03380    0.05077    0.14383
 22 O     0.03380    0.05077    0.14383
 23 O     0.00000   -0.05581   -0.08603
 24 O     0.00000   -0.00991    2.17888
 25 Ti   -0.00000    0.02294   -3.47830
 26 Ti   -0.00000    0.00444    3.04348
 27 O    -2.42553   -0.00039   -0.96012
 28 O     2.42553   -0.00039   -0.96012
 29 O     0.00000   -0.00949    1.21161
 30 O     0.00000   -0.00746   -1.65018
 31 Ti    0.00000   -0.03334    2.14457
 32 Ti   -0.00000    0.18304   -1.43853
 33 O    -0.91878   -0.01262    0.18339
 34 O     0.91878   -0.01262    0.18339
 35 O     0.00000   -0.01684   -0.92495
 36 O     0.00000   -0.06687    0.05602
 37 Ti   -0.00000    0.05841   -0.02408
 38 Ti   -0.00000    0.02180   -0.05690
 39 O     0.04980    0.03330   -0.01287
 40 O    -0.04980    0.03330   -0.01287
 41 O     0.00000   -0.05340    0.04275
 42 O    -0.00000    0.04736    0.00322
 43 Ti    0.00000   -0.00477    0.04573
 44 Ti    0.00000   -0.99524    1.21638
 45 O    -0.09715   -0.04858   -0.18078
 46 O     0.09715   -0.04858   -0.18078
 47 O    -0.00000    0.02450    0.04355
 48 O    -0.00000    0.00538    2.17444
 49 Ti   -0.00000    0.02233   -3.42671
 50 Ti    0.00000   -0.00112    3.04838
 51 O    -2.42930   -0.00221   -0.96234
 52 O     2.42930   -0.00221   -0.96234
 53 O    -0.00000    0.01745    1.13701
 54 O     0.00000   -0.00031   -1.65534
 55 Ti   -0.00000    0.01289    2.11848
 56 Ti    0.00000   -0.19123   -1.33798
 57 O    -0.85185   -0.02521    0.08626
 58 O     0.85185   -0.02521    0.08626
 59 O    -0.00000    0.07814   -0.91923
 60 O    -0.00000    0.03371    0.08861
 61 Ti   -0.00000    0.07246   -0.07412
 62 Ti    0.00000   -0.02270   -0.04082
 63 O     0.01826    0.01210    0.07182
 64 O    -0.01826    0.01210    0.07182
 65 O    -0.00000    0.05363    0.04683
 66 O     0.00000   -0.04049    0.02844
 67 Ti    0.00000   -0.05431   -0.06153
 68 Ti   -0.00000    0.13051   -0.04914
 69 O    -0.09131    0.00366    0.23051
 70 O     0.09131    0.00366    0.23051
 71 O     0.00000   -0.05703    0.07168
 72 N     0.00000   -0.03263    0.00070
 73 N     0.00000   -0.12425    0.06688
 74 O    -0.00000    0.87706   -1.27005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.400601   25.396222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.497067   25.278525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.285239   23.763714    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:59:02  -4.22   +inf  -613.508393    3      1      
iter:   2  19:00:59  -4.83  -3.70  -613.492634    3      1      
iter:   3  19:02:58  -5.36  -3.82  -613.498291    3      1      
iter:   4  19:04:59  -5.31  -4.07  -613.497549    3      1      
iter:   5  19:06:56  -5.19  -4.23  -613.499336    3      1      
iter:   6  19:08:56  -4.99  -4.40  -613.497101    3      1      
iter:   7  19:10:56  -5.63  -4.43  -613.497331    2      1      
iter:   8  19:12:57  -5.95  -4.58  -613.497631    2      1      
iter:   9  19:14:56  -6.50  -4.71  -613.497622    2      1      
iter:  10  19:16:53  -6.58  -4.78  -613.497761    2      1      
iter:  11  19:18:56  -6.53  -4.97  -613.497755    2      1      
iter:  12  19:20:54  -6.74  -4.97  -613.497833    2      1      
iter:  13  19:22:55  -7.04  -5.07  -613.497687    2      1      
iter:  14  19:25:00  -7.11  -5.19  -613.497774    2      1      
iter:  15  19:27:01  -7.73  -5.25  -613.497732    2      1      

Converged after 15 iterations.

Dipole moment: (-53.295034, -62.252128, -0.504637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.867655
Potential:     -813.470374
External:        +0.000000
XC:            -485.715499
Entropy (-ST):   -0.261576
Local:          +30.951274
--------------------------
Free energy:   -613.628520
Extrapolated:  -613.497732

Fermi level: -7.14527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51045    0.21660
  0   297     -7.40485    0.20680
  0   298     -6.89405    0.01667
  0   299     -6.77198    0.00519

  1   296     -7.46632    0.42721
  1   297     -7.44275    0.42285
  1   298     -6.93977    0.05047
  1   299     -6.79159    0.01257



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19045
  1 Ti    0.00000   -0.04640   -3.46495
  2 Ti    0.00000   -0.00326    3.04379
  3 O    -2.42767    0.00283   -0.96189
  4 O     2.42767    0.00283   -0.96189
  5 O    -0.00000    0.00142    1.29410
  6 O    -0.00000    0.01237   -1.65769
  7 Ti   -0.00000    0.01980    2.13772
  8 Ti   -0.00000    0.00272   -1.21905
  9 O    -0.86499    0.06631    0.13259
 10 O     0.86499    0.06631    0.13259
 11 O     0.00000   -0.01217   -1.02336
 12 O     0.00000   -0.08075    0.02651
 13 Ti    0.00000   -0.00371   -0.00379
 14 Ti   -0.00000    0.03652   -0.11066
 15 O     0.10572   -0.02536   -0.01061
 16 O    -0.10572   -0.02536   -0.01061
 17 O     0.00000   -0.05268   -0.20227
 18 O     0.00000   -0.05152    0.17469
 19 Ti   -0.00000    0.07138    0.00616
 20 Ru   -0.00000    0.21166   -0.31333
 21 O    -0.03389    0.05049    0.14501
 22 O     0.03389    0.05049    0.14501
 23 O     0.00000   -0.05588   -0.08588
 24 O     0.00000   -0.00991    2.17860
 25 Ti   -0.00000    0.02295   -3.47906
 26 Ti   -0.00000    0.00445    3.04313
 27 O    -2.42544   -0.00038   -0.96041
 28 O     2.42544   -0.00038   -0.96041
 29 O     0.00000   -0.00949    1.21139
 30 O     0.00000   -0.00746   -1.65019
 31 Ti    0.00000   -0.03331    2.14457
 32 Ti   -0.00000    0.18306   -1.43858
 33 O    -0.91878   -0.01263    0.18343
 34 O     0.91878   -0.01263    0.18343
 35 O     0.00000   -0.01684   -0.92481
 36 O     0.00000   -0.06685    0.05619
 37 Ti   -0.00000    0.05831   -0.02401
 38 Ti   -0.00000    0.02180   -0.05666
 39 O     0.04976    0.03328   -0.01271
 40 O    -0.04976    0.03328   -0.01271
 41 O     0.00000   -0.05340    0.04318
 42 O    -0.00000    0.04745    0.00355
 43 Ti    0.00000   -0.00475    0.04740
 44 Ti    0.00000   -0.99688    1.24966
 45 O    -0.09801   -0.04682   -0.17805
 46 O     0.09801   -0.04682   -0.17805
 47 O    -0.00000    0.02460    0.04409
 48 O    -0.00000    0.00538    2.17415
 49 Ti   -0.00000    0.02233   -3.42745
 50 Ti    0.00000   -0.00112    3.04803
 51 O    -2.42921   -0.00221   -0.96262
 52 O     2.42921   -0.00221   -0.96262
 53 O    -0.00000    0.01745    1.13680
 54 O     0.00000   -0.00030   -1.65535
 55 Ti   -0.00000    0.01288    2.11849
 56 Ti    0.00000   -0.19126   -1.33803
 57 O    -0.85186   -0.02522    0.08630
 58 O     0.85186   -0.02522    0.08630
 59 O    -0.00000    0.07814   -0.91906
 60 O    -0.00000    0.03370    0.08878
 61 Ti   -0.00000    0.07251   -0.07413
 62 Ti    0.00000   -0.02270   -0.04065
 63 O     0.01822    0.01212    0.07199
 64 O    -0.01822    0.01212    0.07199
 65 O    -0.00000    0.05361    0.04712
 66 O     0.00000   -0.04055    0.02878
 67 Ti    0.00000   -0.05445   -0.05958
 68 Ti   -0.00000    0.13152   -0.04775
 69 O    -0.09257    0.00190    0.23146
 70 O     0.09257    0.00190    0.23146
 71 O     0.00000   -0.05708    0.07172
 72 N     0.00000   -0.40459    0.04999
 73 N    -0.00000    0.23520    0.02235
 74 O    -0.00000    0.87709   -1.30290

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.402078   25.396054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.499341   25.278782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.286772   23.764724    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:00  -4.48   +inf  -613.491865    3      1      
iter:   2  19:48:56  -5.02  -3.90  -613.502790    3      1      
iter:   3  19:50:56  -5.47  -4.01  -613.498067    3      1      
iter:   4  19:52:54  -5.62  -4.33  -613.497555    2      1      
iter:   5  19:54:52  -5.77  -4.59  -613.498147    2      1      
iter:   6  19:56:51  -5.58  -4.65  -613.497579    2      1      
iter:   7  19:58:47  -6.14  -4.88  -613.497729    2      1      
iter:   8  20:00:43  -5.97  -4.96  -613.497629    2      1      
iter:   9  20:02:40  -6.13  -5.04  -613.497641    2      1      
iter:  10  20:04:38  -6.57  -5.12  -613.497674    2      1      
iter:  11  20:06:37  -6.06  -5.09  -613.497628    2      1      
iter:  12  20:08:34  -6.62  -4.98  -613.497722    2      1      
iter:  13  20:10:30  -6.98  -4.96  -613.497710    2      1      
iter:  14  20:12:26  -6.50  -5.06  -613.497674    2      1      
iter:  15  20:14:21  -6.54  -5.13  -613.497657    2      1      
iter:  16  20:16:17  -6.95  -5.20  -613.497613    2      1      
iter:  17  20:18:16  -6.78  -5.33  -613.497620    2      1      
iter:  18  20:20:13  -7.53  -5.40  -613.497563    2      1      

Converged after 18 iterations.

Dipole moment: (-53.295048, -62.215369, -0.504408) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.698566
Potential:     -813.338100
External:        +0.000000
XC:            -485.677987
Entropy (-ST):   -0.261743
Local:          +30.950829
--------------------------
Free energy:   -613.628434
Extrapolated:  -613.497563

Fermi level: -7.14539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51039    0.21659
  0   297     -7.40481    0.20677
  0   298     -6.89425    0.01668
  0   299     -6.77216    0.00519

  1   296     -7.46631    0.42719
  1   297     -7.44268    0.42282
  1   298     -6.93998    0.05050
  1   299     -6.79177    0.01258



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19050
  1 Ti    0.00000   -0.04639   -3.46459
  2 Ti    0.00000   -0.00326    3.04350
  3 O    -2.42767    0.00283   -0.96167
  4 O     2.42767    0.00283   -0.96167
  5 O    -0.00000    0.00142    1.29447
  6 O    -0.00000    0.01237   -1.65749
  7 Ti   -0.00000    0.01986    2.13763
  8 Ti   -0.00000    0.00270   -1.21914
  9 O    -0.86500    0.06631    0.13258
 10 O     0.86500    0.06631    0.13258
 11 O     0.00000   -0.01217   -1.02355
 12 O     0.00000   -0.08070    0.02636
 13 Ti    0.00000   -0.00336   -0.00372
 14 Ti   -0.00000    0.03646   -0.11089
 15 O     0.10577   -0.02537   -0.01079
 16 O    -0.10577   -0.02537   -0.01079
 17 O     0.00000   -0.05270   -0.20244
 18 O     0.00000   -0.05142    0.17416
 19 Ti   -0.00000    0.07115    0.00580
 20 Ru   -0.00000    0.20996   -0.31163
 21 O    -0.03393    0.05031    0.14393
 22 O     0.03393    0.05031    0.14393
 23 O     0.00000   -0.05557   -0.08523
 24 O     0.00000   -0.00992    2.17863
 25 Ti   -0.00000    0.02294   -3.47872
 26 Ti   -0.00000    0.00444    3.04282
 27 O    -2.42544   -0.00038   -0.96019
 28 O     2.42544   -0.00038   -0.96019
 29 O     0.00000   -0.00949    1.21180
 30 O     0.00000   -0.00745   -1.65000
 31 Ti    0.00000   -0.03338    2.14446
 32 Ti   -0.00000    0.18298   -1.43876
 33 O    -0.91879   -0.01262    0.18342
 34 O     0.91879   -0.01262    0.18342
 35 O     0.00000   -0.01685   -0.92495
 36 O     0.00000   -0.06680    0.05607
 37 Ti   -0.00000    0.05780   -0.02416
 38 Ti   -0.00000    0.02167   -0.05692
 39 O     0.04982    0.03332   -0.01293
 40 O    -0.04982    0.03332   -0.01293
 41 O     0.00000   -0.05334    0.04284
 42 O    -0.00000    0.04734    0.00279
 43 Ti    0.00000   -0.00438    0.04702
 44 Ti    0.00000   -0.99665    1.27454
 45 O    -0.09858   -0.04540   -0.17696
 46 O     0.09858   -0.04540   -0.17696
 47 O    -0.00000    0.02424    0.04340
 48 O    -0.00000    0.00538    2.17418
 49 Ti   -0.00000    0.02233   -3.42714
 50 Ti    0.00000   -0.00111    3.04772
 51 O    -2.42921   -0.00221   -0.96241
 52 O     2.42921   -0.00221   -0.96241
 53 O    -0.00000    0.01745    1.13720
 54 O     0.00000   -0.00031   -1.65516
 55 Ti   -0.00000    0.01289    2.11832
 56 Ti    0.00000   -0.19117   -1.33819
 57 O    -0.85185   -0.02522    0.08626
 58 O     0.85185   -0.02522    0.08626
 59 O    -0.00000    0.07815   -0.91923
 60 O    -0.00000    0.03365    0.08865
 61 Ti   -0.00000    0.07266   -0.07445
 62 Ti    0.00000   -0.02251   -0.04086
 63 O     0.01836    0.01211    0.07173
 64 O    -0.01836    0.01211    0.07173
 65 O    -0.00000    0.05364    0.04680
 66 O     0.00000   -0.04050    0.02812
 67 Ti    0.00000   -0.05452   -0.05986
 68 Ti   -0.00000    0.13190   -0.04756
 69 O    -0.09335    0.00091    0.22980
 70 O     0.09335    0.00091    0.22980
 71 O     0.00000   -0.05732    0.07170
 72 N     0.00000   -0.29193    0.04593
 73 N    -0.00000    0.12394    0.03762
 74 O    -0.00000    0.86595   -1.32822

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.405867   25.395782    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.499891   25.279184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.288835   23.765670    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:46:32  -3.98   +inf  -613.514778    3      1      
iter:   2  20:48:29  -4.53  -3.53  -613.488969    3      1      
iter:   3  20:50:26  -5.09  -3.66  -613.497843    3      1      
iter:   4  20:52:29  -5.05  -3.96  -613.495813    3      1      
iter:   5  20:54:31  -4.95  -4.10  -613.499434    3      1      
iter:   6  20:56:34  -4.79  -4.20  -613.494079    3      1      
iter:   7  20:58:36  -5.19  -4.21  -613.495150    3      1      
iter:   8  21:00:40  -5.62  -4.37  -613.496180    2      1      
iter:   9  21:02:40  -6.22  -4.58  -613.496184    2      1      
iter:  10  21:04:38  -6.52  -4.65  -613.496221    2      1      
iter:  11  21:06:43  -6.44  -4.78  -613.496259    2      1      
iter:  12  21:08:46  -6.19  -4.86  -613.496410    2      1      
iter:  13  21:10:48  -6.95  -5.01  -613.496237    2      1      
iter:  14  21:12:53  -7.41  -5.14  -613.496309    2      1      

Converged after 14 iterations.

Dipole moment: (-53.295038, -62.122730, -0.507849) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +655.189961
Potential:     -813.731198
External:        +0.000000
XC:            -485.778695
Entropy (-ST):   -0.261680
Local:          +30.954463
--------------------------
Free energy:   -613.627149
Extrapolated:  -613.496309

Fermi level: -7.14821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51339    0.21660
  0   297     -7.40779    0.20680
  0   298     -6.89706    0.01668
  0   299     -6.77493    0.00519

  1   296     -7.46926    0.42721
  1   297     -7.44568    0.42285
  1   298     -6.94279    0.05050
  1   299     -6.79453    0.01257



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19065
  1 Ti    0.00000   -0.04639   -3.46515
  2 Ti    0.00000   -0.00327    3.04370
  3 O    -2.42774    0.00283   -0.96181
  4 O     2.42774    0.00283   -0.96181
  5 O    -0.00000    0.00141    1.29422
  6 O    -0.00000    0.01236   -1.65753
  7 Ti   -0.00000    0.01983    2.13777
  8 Ti   -0.00000    0.00271   -1.21901
  9 O    -0.86494    0.06632    0.13268
 10 O     0.86494    0.06632    0.13268
 11 O     0.00000   -0.01216   -1.02327
 12 O     0.00000   -0.08076    0.02651
 13 Ti    0.00000   -0.00379   -0.00372
 14 Ti   -0.00000    0.03657   -0.11074
 15 O     0.10571   -0.02534   -0.01064
 16 O    -0.10571   -0.02534   -0.01064
 17 O     0.00000   -0.05237   -0.20215
 18 O     0.00000   -0.05136    0.17463
 19 Ti   -0.00000    0.07082    0.00715
 20 Ru   -0.00000    0.20916   -0.31479
 21 O    -0.03405    0.05078    0.14455
 22 O     0.03405    0.05078    0.14455
 23 O     0.00000   -0.05565   -0.08689
 24 O     0.00000   -0.00991    2.17878
 25 Ti   -0.00000    0.02294   -3.47928
 26 Ti   -0.00000    0.00443    3.04301
 27 O    -2.42551   -0.00038   -0.96033
 28 O     2.42551   -0.00038   -0.96033
 29 O     0.00000   -0.00949    1.21151
 30 O     0.00000   -0.00747   -1.65003
 31 Ti    0.00000   -0.03335    2.14462
 32 Ti   -0.00000    0.18306   -1.43852
 33 O    -0.91874   -0.01264    0.18352
 34 O     0.91874   -0.01264    0.18352
 35 O     0.00000   -0.01684   -0.92475
 36 O     0.00000   -0.06686    0.05624
 37 Ti   -0.00000    0.05841   -0.02380
 38 Ti   -0.00000    0.02182   -0.05642
 39 O     0.04977    0.03329   -0.01267
 40 O    -0.04977    0.03329   -0.01267
 41 O     0.00000   -0.05346    0.04337
 42 O    -0.00000    0.04740    0.00337
 43 Ti    0.00000   -0.00437    0.04796
 44 Ti    0.00000   -0.99265    1.29321
 45 O    -0.09920   -0.04415   -0.17473
 46 O     0.09920   -0.04415   -0.17473
 47 O    -0.00000    0.02411    0.04306
 48 O    -0.00000    0.00538    2.17434
 49 Ti   -0.00000    0.02233   -3.42767
 50 Ti    0.00000   -0.00111    3.04792
 51 O    -2.42928   -0.00221   -0.96256
 52 O     2.42928   -0.00221   -0.96256
 53 O    -0.00000    0.01745    1.13692
 54 O     0.00000   -0.00029   -1.65519
 55 Ti   -0.00000    0.01290    2.11859
 56 Ti    0.00000   -0.19124   -1.33796
 57 O    -0.85182   -0.02521    0.08640
 58 O     0.85182   -0.02521    0.08640
 59 O    -0.00000    0.07814   -0.91897
 60 O    -0.00000    0.03372    0.08879
 61 Ti   -0.00000    0.07252   -0.07406
 62 Ti    0.00000   -0.02281   -0.04066
 63 O     0.01821    0.01211    0.07203
 64 O    -0.01821    0.01211    0.07203
 65 O    -0.00000    0.05360    0.04689
 66 O     0.00000   -0.04055    0.02868
 67 Ti    0.00000   -0.05445   -0.05816
 68 Ti   -0.00000    0.13145   -0.04653
 69 O    -0.09413   -0.00022    0.23011
 70 O     0.09413   -0.00022    0.23011
 71 O     0.00000   -0.05714    0.07060
 72 N     0.00000   -0.76100    0.09735
 73 N    -0.00000    0.58193   -0.02166
 74 O    -0.00000    0.85864   -1.34693

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.407713   25.395801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.502752   25.279205    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.291699   23.766337    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:34:04  -4.27   +inf  -613.492095    3      1      
iter:   2  21:36:01  -4.86  -3.89  -613.503351    3      1      
iter:   3  21:38:02  -5.27  -3.99  -613.498549    3      1      
iter:   4  21:40:01  -5.49  -4.28  -613.497955    2      1      
iter:   5  21:42:01  -5.59  -4.50  -613.498647    2      1      
iter:   6  21:44:02  -5.39  -4.57  -613.497815    3      1      
iter:   7  21:46:03  -5.98  -4.74  -613.498131    2      1      
iter:   8  21:48:02  -5.93  -4.87  -613.498036    2      1      
iter:   9  21:50:07  -6.00  -4.96  -613.498043    2      1      
iter:  10  21:52:12  -6.55  -5.02  -613.498064    2      1      
iter:  11  21:54:15  -6.22  -5.01  -613.498025    2      1      
iter:  12  21:56:15  -6.76  -4.93  -613.497871    2      1      
iter:  13  21:58:13  -6.89  -5.00  -613.498017    2      1      
iter:  14  22:00:15  -7.19  -5.08  -613.498009    2      1      
iter:  15  22:02:13  -6.56  -5.13  -613.498029    2      1      
iter:  16  22:04:19  -6.44  -5.32  -613.497979    2      1      
iter:  17  22:06:20  -7.40  -5.24  -613.497967    2      1      
iter:  18  22:08:20  -7.61  -5.23  -613.497931    2      1      

Converged after 18 iterations.

Dipole moment: (-53.295045, -62.078782, -0.505698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +655.028062
Potential:     -813.605269
External:        +0.000000
XC:            -485.742399
Entropy (-ST):   -0.261959
Local:          +30.952655
--------------------------
Free energy:   -613.628910
Extrapolated:  -613.497931

Fermi level: -7.14665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51157    0.21659
  0   297     -7.40601    0.20677
  0   298     -6.89567    0.01671
  0   299     -6.77345    0.00520

  1   296     -7.46753    0.42718
  1   297     -7.44387    0.42280
  1   298     -6.94141    0.05058
  1   299     -6.79306    0.01258



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19018
  1 Ti    0.00000   -0.04639   -3.46498
  2 Ti    0.00000   -0.00327    3.04305
  3 O    -2.42762    0.00283   -0.96182
  4 O     2.42762    0.00283   -0.96182
  5 O    -0.00000    0.00142    1.29443
  6 O    -0.00000    0.01237   -1.65748
  7 Ti   -0.00000    0.01989    2.13766
  8 Ti   -0.00000    0.00270   -1.21904
  9 O    -0.86501    0.06631    0.13252
 10 O     0.86501    0.06631    0.13252
 11 O     0.00000   -0.01217   -1.02367
 12 O     0.00000   -0.08066    0.02629
 13 Ti    0.00000   -0.00335   -0.00328
 14 Ti   -0.00000    0.03638   -0.11047
 15 O     0.10579   -0.02528   -0.01074
 16 O    -0.10579   -0.02528   -0.01074
 17 O     0.00000   -0.05252   -0.20229
 18 O     0.00000   -0.05140    0.17398
 19 Ti   -0.00000    0.07034    0.00654
 20 Ru   -0.00000    0.20691   -0.31264
 21 O    -0.03417    0.05104    0.14400
 22 O     0.03417    0.05104    0.14400
 23 O     0.00000   -0.05534   -0.08466
 24 O     0.00000   -0.00991    2.17831
 25 Ti   -0.00000    0.02294   -3.47910
 26 Ti   -0.00000    0.00443    3.04235
 27 O    -2.42539   -0.00038   -0.96034
 28 O     2.42539   -0.00038   -0.96034
 29 O     0.00000   -0.00949    1.21175
 30 O     0.00000   -0.00745   -1.65000
 31 Ti    0.00000   -0.03340    2.14448
 32 Ti   -0.00000    0.18294   -1.43868
 33 O    -0.91880   -0.01262    0.18335
 34 O     0.91880   -0.01262    0.18335
 35 O     0.00000   -0.01685   -0.92507
 36 O     0.00000   -0.06683    0.05588
 37 Ti   -0.00000    0.05783   -0.02384
 38 Ti   -0.00000    0.02168   -0.05640
 39 O     0.04987    0.03324   -0.01289
 40 O    -0.04987    0.03324   -0.01289
 41 O     0.00000   -0.05336    0.04249
 42 O    -0.00000    0.04720    0.00241
 43 Ti    0.00000   -0.00377    0.04755
 44 Ti    0.00000   -0.98533    1.30154
 45 O    -0.09867   -0.04419   -0.17253
 46 O     0.09867   -0.04419   -0.17253
 47 O    -0.00000    0.02349    0.04323
 48 O    -0.00000    0.00538    2.17386
 49 Ti   -0.00000    0.02233   -3.42754
 50 Ti    0.00000   -0.00111    3.04725
 51 O    -2.42916   -0.00221   -0.96257
 52 O     2.42916   -0.00221   -0.96257
 53 O    -0.00000    0.01745    1.13714
 54 O     0.00000   -0.00032   -1.65515
 55 Ti   -0.00000    0.01289    2.11829
 56 Ti    0.00000   -0.19113   -1.33812
 57 O    -0.85185   -0.02522    0.08617
 58 O     0.85185   -0.02522    0.08617
 59 O    -0.00000    0.07814   -0.91937
 60 O    -0.00000    0.03362    0.08847
 61 Ti   -0.00000    0.07273   -0.07396
 62 Ti    0.00000   -0.02246   -0.04032
 63 O     0.01835    0.01210    0.07173
 64 O    -0.01835    0.01210    0.07173
 65 O    -0.00000    0.05383    0.04627
 66 O     0.00000   -0.04023    0.02775
 67 Ti    0.00000   -0.05460   -0.05825
 68 Ti   -0.00000    0.13028   -0.04537
 69 O    -0.09438    0.00020    0.22758
 70 O     0.09438    0.00020    0.22758
 71 O     0.00000   -0.05702    0.07152
 72 N     0.00000   -0.60946    0.08440
 73 N    -0.00000    0.44117   -0.00113
 74 O    -0.00000    0.84063   -1.34958

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.411612   25.395627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.503883   25.279420    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.295182   23.766869    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:35:49  -3.96   +inf  -613.515248    3      1      
iter:   2  22:37:48  -4.49  -3.55  -613.490207    3      1      
iter:   3  22:39:47  -5.00  -3.70  -613.499105    3      1      
iter:   4  22:41:39  -5.08  -4.02  -613.497245    3      1      
iter:   5  22:43:34  -4.99  -4.14  -613.500392    3      1      
iter:   6  22:45:30  -4.86  -4.24  -613.495647    3      1      
iter:   7  22:47:28  -5.29  -4.26  -613.496699    2      1      
iter:   8  22:49:31  -5.65  -4.43  -613.497593    2      1      
iter:   9  22:51:30  -6.20  -4.63  -613.497600    2      1      
iter:  10  22:53:26  -6.55  -4.70  -613.497606    2      1      
iter:  11  22:55:24  -6.46  -4.79  -613.497686    2      1      
iter:  12  22:57:22  -6.23  -4.93  -613.497752    2      1      
iter:  13  22:59:18  -7.00  -4.99  -613.497628    2      1      
iter:  14  23:01:16  -7.29  -5.11  -613.497761    2      1      
iter:  15  23:03:13  -7.34  -5.14  -613.497619    2      1      
iter:  16  23:05:10  -7.00  -5.21  -613.497667    2      1      
iter:  17  23:07:07  -7.25  -5.44  -613.497672    2      1      
iter:  18  23:09:06  -7.62  -5.43  -613.497665    2      1      

Converged after 18 iterations.

Dipole moment: (-53.295044, -61.985849, -0.507178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +655.497215
Potential:     -813.981588
External:        +0.000000
XC:            -485.837244
Entropy (-ST):   -0.262055
Local:          +30.954979
--------------------------
Free energy:   -613.628692
Extrapolated:  -613.497665

Fermi level: -7.14778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51279    0.21659
  0   297     -7.40717    0.20677
  0   298     -6.89692    0.01673
  0   299     -6.77461    0.00520

  1   296     -7.46862    0.42718
  1   297     -7.44508    0.42282
  1   298     -6.94265    0.05063
  1   299     -6.79421    0.01258



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19039
  1 Ti    0.00000   -0.04639   -3.46425
  2 Ti    0.00000   -0.00326    3.04417
  3 O    -2.42765    0.00283   -0.96160
  4 O     2.42765    0.00283   -0.96160
  5 O    -0.00000    0.00142    1.29406
  6 O    -0.00000    0.01237   -1.65785
  7 Ti   -0.00000    0.01982    2.13791
  8 Ti   -0.00000    0.00271   -1.21873
  9 O    -0.86501    0.06631    0.13252
 10 O     0.86501    0.06631    0.13252
 11 O     0.00000   -0.01217   -1.02370
 12 O     0.00000   -0.08071    0.02615
 13 Ti    0.00000   -0.00408   -0.00352
 14 Ti   -0.00000    0.03640   -0.11040
 15 O     0.10581   -0.02520   -0.01074
 16 O    -0.10581   -0.02520   -0.01074
 17 O     0.00000   -0.05226   -0.20142
 18 O     0.00000   -0.05147    0.17429
 19 Ti   -0.00000    0.06956    0.00524
 20 Ru   -0.00000    0.20637   -0.31688
 21 O    -0.03432    0.05188    0.14399
 22 O     0.03432    0.05188    0.14399
 23 O     0.00000   -0.05533   -0.08552
 24 O     0.00000   -0.00991    2.17853
 25 Ti   -0.00000    0.02294   -3.47837
 26 Ti   -0.00000    0.00444    3.04351
 27 O    -2.42542   -0.00038   -0.96012
 28 O     2.42542   -0.00038   -0.96012
 29 O     0.00000   -0.00948    1.21136
 30 O     0.00000   -0.00745   -1.65036
 31 Ti    0.00000   -0.03332    2.14474
 32 Ti   -0.00000    0.18301   -1.43829
 33 O    -0.91880   -0.01262    0.18336
 34 O     0.91880   -0.01262    0.18336
 35 O     0.00000   -0.01686   -0.92517
 36 O     0.00000   -0.06694    0.05573
 37 Ti   -0.00000    0.05872   -0.02398
 38 Ti   -0.00000    0.02197   -0.05596
 39 O     0.04989    0.03315   -0.01287
 40 O    -0.04989    0.03315   -0.01287
 41 O     0.00000   -0.05349    0.04240
 42 O    -0.00000    0.04714    0.00270
 43 Ti    0.00000   -0.00281    0.04649
 44 Ti    0.00000   -0.97403    1.29940
 45 O    -0.09872   -0.04407   -0.17014
 46 O     0.09872   -0.04407   -0.17014
 47 O    -0.00000    0.02280    0.04254
 48 O    -0.00000    0.00538    2.17409
 49 Ti   -0.00000    0.02233   -3.42677
 50 Ti    0.00000   -0.00112    3.04840
 51 O    -2.42919   -0.00221   -0.96234
 52 O     2.42919   -0.00221   -0.96234
 53 O    -0.00000    0.01744    1.13677
 54 O     0.00000   -0.00031   -1.65551
 55 Ti   -0.00000    0.01288    2.11862
 56 Ti    0.00000   -0.19120   -1.33773
 57 O    -0.85187   -0.02521    0.08621
 58 O     0.85187   -0.02521    0.08621
 59 O    -0.00000    0.07816   -0.91944
 60 O    -0.00000    0.03368    0.08832
 61 Ti   -0.00000    0.07272   -0.07362
 62 Ti    0.00000   -0.02283   -0.03998
 63 O     0.01824    0.01213    0.07176
 64 O    -0.01824    0.01213    0.07176
 65 O    -0.00000    0.05394    0.04608
 66 O     0.00000   -0.04000    0.02795
 67 Ti    0.00000   -0.05522   -0.05907
 68 Ti   -0.00000    0.12754   -0.04553
 69 O    -0.09467    0.00022    0.22585
 70 O     0.09467    0.00022    0.22585
 71 O     0.00000   -0.05618    0.07018
 72 N     0.00000   -1.00234    0.11228
 73 N    -0.00000    0.84997   -0.05006
 74 O    -0.00000    0.84035   -1.34229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.414490   25.395431    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.506315   25.279448    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.299486   23.767183    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:21:16  -4.10   +inf  -613.503822    3      1      
iter:   2  23:23:14  -4.73  -4.09  -613.497377    3      1      
iter:   3  23:25:13  -5.08  -4.18  -613.499977    2      1      
iter:   4  23:27:11  -5.36  -4.43  -613.499890    2      1      
iter:   5  23:29:07  -5.45  -4.50  -613.500172    2      1      
iter:   6  23:31:05  -4.89  -4.72  -613.499799    3      1      
iter:   7  23:33:03  -5.69  -4.75  -613.499919    2      1      
iter:   8  23:35:03  -6.02  -4.90  -613.500034    2      1      
iter:   9  23:37:06  -5.63  -4.84  -613.500154    2      1      
iter:  10  23:39:06  -5.31  -4.70  -613.500171    2      1      
iter:  11  23:41:04  -5.59  -4.54  -613.499942    2      1      
iter:  12  23:43:05  -5.62  -4.57  -613.499863    2      1      
iter:  13  23:45:09  -6.12  -4.82  -613.499725    2      1      
iter:  14  23:47:08  -5.98  -4.75  -613.499726    2      1      
iter:  15  23:49:07  -5.30  -4.82  -613.499773    2      1      
iter:  16  23:51:01  -5.86  -4.90  -613.500087    2      1      
iter:  17  23:52:56  -5.70  -5.00  -613.499912    2      1      
iter:  18  23:54:50  -6.69  -5.01  -613.499939    2      1      
iter:  19  23:56:38  -5.47  -5.07  -613.499865    2      1      
iter:  20  23:58:17  -6.45  -4.92  -613.499900    2      1      
iter:  21  23:59:56  -6.47  -5.08  -613.499894    2      1      
iter:  22  00:01:39  -6.29  -5.23  -613.499942    2      1      
iter:  23  00:03:18  -6.18  -5.44  -613.499890    2      1      
iter:  24  00:05:01  -7.60  -5.52  -613.499931    2      1      

Converged after 24 iterations.

Dipole moment: (-53.295031, -61.918138, -0.506923) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +655.610735
Potential:     -814.076339
External:        +0.000000
XC:            -485.858295
Entropy (-ST):   -0.262236
Local:          +30.955086
--------------------------
Free energy:   -613.631049
Extrapolated:  -613.499931

Fermi level: -7.14765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51264    0.21659
  0   297     -7.40702    0.20677
  0   298     -6.89699    0.01675
  0   299     -6.77453    0.00520

  1   296     -7.46846    0.42717
  1   297     -7.44494    0.42281
  1   298     -6.94271    0.05072
  1   299     -6.79413    0.01259



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19045
  1 Ti    0.00000   -0.04639   -3.46390
  2 Ti    0.00000   -0.00326    3.04395
  3 O    -2.42757    0.00283   -0.96169
  4 O     2.42757    0.00283   -0.96169
  5 O    -0.00000    0.00142    1.29400
  6 O    -0.00000    0.01236   -1.65790
  7 Ti   -0.00000    0.01980    2.13808
  8 Ti   -0.00000    0.00272   -1.21839
  9 O    -0.86501    0.06632    0.13247
 10 O     0.86501    0.06632    0.13247
 11 O     0.00000   -0.01216   -1.02387
 12 O     0.00000   -0.08072    0.02600
 13 Ti    0.00000   -0.00461   -0.00341
 14 Ti   -0.00000    0.03647   -0.11038
 15 O     0.10591   -0.02506   -0.01075
 16 O    -0.10591   -0.02506   -0.01075
 17 O     0.00000   -0.05207   -0.20080
 18 O     0.00000   -0.05141    0.17382
 19 Ti   -0.00000    0.06837    0.00585
 20 Ru   -0.00000    0.20471   -0.31768
 21 O    -0.03450    0.05301    0.14414
 22 O     0.03450    0.05301    0.14414
 23 O     0.00000   -0.05531   -0.08497
 24 O     0.00000   -0.00991    2.17860
 25 Ti   -0.00000    0.02294   -3.47802
 26 Ti   -0.00000    0.00444    3.04328
 27 O    -2.42533   -0.00038   -0.96021
 28 O     2.42533   -0.00038   -0.96021
 29 O     0.00000   -0.00949    1.21127
 30 O     0.00000   -0.00746   -1.65040
 31 Ti    0.00000   -0.03330    2.14493
 32 Ti   -0.00000    0.18305   -1.43783
 33 O    -0.91881   -0.01263    0.18332
 34 O     0.91881   -0.01263    0.18332
 35 O     0.00000   -0.01687   -0.92538
 36 O     0.00000   -0.06704    0.05541
 37 Ti   -0.00000    0.05941   -0.02379
 38 Ti   -0.00000    0.02222   -0.05551
 39 O     0.04997    0.03303   -0.01285
 40 O    -0.04997    0.03303   -0.01285
 41 O     0.00000   -0.05367    0.04174
 42 O    -0.00000    0.04690    0.00211
 43 Ti    0.00000   -0.00169    0.04653
 44 Ti    0.00000   -0.95857    1.28837
 45 O    -0.09782   -0.04509   -0.16692
 46 O     0.09782   -0.04509   -0.16692
 47 O    -0.00000    0.02196    0.04208
 48 O    -0.00000    0.00538    2.17415
 49 Ti   -0.00000    0.02232   -3.42642
 50 Ti    0.00000   -0.00111    3.04818
 51 O    -2.42910   -0.00221   -0.96243
 52 O     2.42910   -0.00221   -0.96243
 53 O    -0.00000    0.01745    1.13669
 54 O     0.00000   -0.00030   -1.65555
 55 Ti   -0.00000    0.01288    2.11886
 56 Ti    0.00000   -0.19125   -1.33730
 57 O    -0.85188   -0.02521    0.08620
 58 O     0.85188   -0.02521    0.08620
 59 O    -0.00000    0.07816   -0.91965
 60 O    -0.00000    0.03373    0.08808
 61 Ti   -0.00000    0.07270   -0.07286
 62 Ti    0.00000   -0.02317   -0.03971
 63 O     0.01812    0.01211    0.07175
 64 O    -0.01812    0.01211    0.07175
 65 O    -0.00000    0.05420    0.04492
 66 O     0.00000   -0.03960    0.02732
 67 Ti    0.00000   -0.05546   -0.05826
 68 Ti   -0.00000    0.12404   -0.04311
 69 O    -0.09450    0.00162    0.22343
 70 O     0.09450    0.00162    0.22343
 71 O     0.00000   -0.05546    0.06997
 72 N     0.00000   -1.06183    0.10769
 73 N    -0.00000    0.92619   -0.06003
 74 O    -0.00000    0.84152   -1.32058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.417731   25.395037    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.508659   25.279428    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.304753   23.767380    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:44  -3.95   +inf  -613.509379    3      1      
iter:   2  00:12:39  -4.56  -3.88  -613.498690    3      1      
iter:   3  00:14:37  -4.91  -3.99  -613.502823    3      1      
iter:   4  00:16:36  -5.19  -4.26  -613.502522    2      1      
iter:   5  00:18:31  -5.24  -4.37  -613.503232    3      1      
iter:   6  00:20:28  -4.91  -4.56  -613.502554    3      1      
iter:   7  00:22:26  -5.60  -4.67  -613.502587    2      1      
iter:   8  00:24:27  -5.82  -4.80  -613.502601    2      1      
iter:   9  00:26:22  -5.63  -4.85  -613.502541    2      1      
iter:  10  00:28:23  -6.13  -4.95  -613.502574    2      1      
iter:  11  00:30:19  -6.25  -5.02  -613.502621    2      1      
iter:  12  00:32:17  -6.39  -5.10  -613.502687    2      1      
iter:  13  00:34:16  -7.06  -5.20  -613.502622    2      1      
iter:  14  00:36:16  -7.39  -5.33  -613.502722    2      1      
iter:  15  00:38:14  -7.42  -5.38  -613.502659    2      1      

Converged after 15 iterations.

Dipole moment: (-53.295031, -61.842096, -0.507386) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +655.813148
Potential:     -814.239872
External:        +0.000000
XC:            -485.900663
Entropy (-ST):   -0.262515
Local:          +30.955984
--------------------------
Free energy:   -613.633917
Extrapolated:  -613.502659

Fermi level: -7.14814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51303    0.21659
  0   297     -7.40740    0.20675
  0   298     -6.89775    0.01680
  0   299     -6.77511    0.00521

  1   296     -7.46881    0.42715
  1   297     -7.44533    0.42279
  1   298     -6.94345    0.05083
  1   299     -6.79469    0.01260



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19017
  1 Ti    0.00000   -0.04638   -3.46393
  2 Ti    0.00000   -0.00327    3.04416
  3 O    -2.42752    0.00282   -0.96186
  4 O     2.42752    0.00282   -0.96186
  5 O    -0.00000    0.00141    1.29349
  6 O    -0.00000    0.01236   -1.65813
  7 Ti   -0.00000    0.01987    2.13839
  8 Ti   -0.00000    0.00271   -1.21796
  9 O    -0.86497    0.06635    0.13242
 10 O     0.86497    0.06635    0.13242
 11 O     0.00000   -0.01217   -1.02391
 12 O     0.00000   -0.08074    0.02590
 13 Ti    0.00000   -0.00506   -0.00309
 14 Ti   -0.00000    0.03638   -0.11002
 15 O     0.10601   -0.02488   -0.01079
 16 O    -0.10601   -0.02488   -0.01079
 17 O     0.00000   -0.05200   -0.19965
 18 O     0.00000   -0.05152    0.17409
 19 Ti   -0.00000    0.06728    0.00591
 20 Ru   -0.00000    0.20310   -0.32083
 21 O    -0.03481    0.05440    0.14426
 22 O     0.03481    0.05440    0.14426
 23 O     0.00000   -0.05547   -0.08468
 24 O     0.00000   -0.00991    2.17830
 25 Ti   -0.00000    0.02294   -3.47805
 26 Ti   -0.00000    0.00443    3.04346
 27 O    -2.42529   -0.00038   -0.96038
 28 O     2.42529   -0.00038   -0.96038
 29 O     0.00000   -0.00949    1.21072
 30 O     0.00000   -0.00746   -1.65064
 31 Ti    0.00000   -0.03338    2.14522
 32 Ti   -0.00000    0.18296   -1.43746
 33 O    -0.91877   -0.01267    0.18325
 34 O     0.91877   -0.01267    0.18325
 35 O     0.00000   -0.01691   -0.92553
 36 O     0.00000   -0.06723    0.05515
 37 Ti   -0.00000    0.05993   -0.02354
 38 Ti   -0.00000    0.02236   -0.05480
 39 O     0.05010    0.03282   -0.01287
 40 O    -0.05010    0.03282   -0.01287
 41 O     0.00000   -0.05393    0.04086
 42 O    -0.00000    0.04675    0.00209
 43 Ti    0.00000   -0.00104    0.04605
 44 Ti    0.00000   -0.93974    1.27092
 45 O    -0.09688   -0.04616   -0.16341
 46 O     0.09688   -0.04616   -0.16341
 47 O    -0.00000    0.02094    0.04184
 48 O    -0.00000    0.00538    2.17387
 49 Ti   -0.00000    0.02233   -3.42647
 50 Ti    0.00000   -0.00110    3.04836
 51 O    -2.42906   -0.00221   -0.96262
 52 O     2.42906   -0.00221   -0.96262
 53 O    -0.00000    0.01745    1.13614
 54 O     0.00000   -0.00029   -1.65579
 55 Ti   -0.00000    0.01289    2.11910
 56 Ti    0.00000   -0.19115   -1.33693
 57 O    -0.85184   -0.02521    0.08610
 58 O     0.85184   -0.02521    0.08610
 59 O    -0.00000    0.07822   -0.91974
 60 O    -0.00000    0.03389    0.08780
 61 Ti   -0.00000    0.07283   -0.07205
 62 Ti    0.00000   -0.02325   -0.03894
 63 O     0.01806    0.01214    0.07163
 64 O    -0.01806    0.01214    0.07163
 65 O    -0.00000    0.05466    0.04424
 66 O     0.00000   -0.03913    0.02730
 67 Ti    0.00000   -0.05559   -0.05805
 68 Ti   -0.00000    0.11999   -0.04148
 69 O    -0.09402    0.00287    0.22024
 70 O     0.09402    0.00287    0.22024
 71 O     0.00000   -0.05441    0.06940
 72 N     0.00000   -1.20408    0.11047
 73 N    -0.00000    1.05547   -0.07843
 74 O    -0.00000    0.86364   -1.30138

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.420922   25.394511    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.511018   25.279294    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.310851   23.767663    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:50:23  -3.87   +inf  -613.512715    3      1      
iter:   2  00:52:21  -4.50  -3.87  -613.501990    3      1      
iter:   3  00:54:16  -4.84  -3.97  -613.506151    3      1      
iter:   4  00:56:12  -5.09  -4.23  -613.505785    2      1      
iter:   5  00:58:08  -5.16  -4.36  -613.506557    3      1      
iter:   6  01:00:02  -4.97  -4.55  -613.505985    3      1      
iter:   7  01:02:00  -5.51  -4.67  -613.505893    2      1      
iter:   8  01:04:00  -5.48  -4.81  -613.505913    2      1      
iter:   9  01:05:57  -5.55  -4.86  -613.505906    2      1      
iter:  10  01:07:55  -5.92  -4.93  -613.506125    2      1      
iter:  11  01:09:52  -6.19  -4.93  -613.506244    2      1      
iter:  12  01:11:50  -6.36  -4.87  -613.506066    2      1      
iter:  13  01:13:52  -6.52  -5.06  -613.506078    2      1      
iter:  14  01:15:49  -6.45  -5.08  -613.506075    2      1      
iter:  15  01:17:46  -6.45  -5.13  -613.506076    2      1      
iter:  16  01:19:36  -7.23  -5.35  -613.505960    2      1      
iter:  17  01:21:28  -7.42  -5.48  -613.506009    2      1      

Converged after 17 iterations.

Dipole moment: (-53.295030, -61.768324, -0.507824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.010543
Potential:     -814.401189
External:        +0.000000
XC:            -485.940790
Entropy (-ST):   -0.262786
Local:          +30.956820
--------------------------
Free energy:   -613.637402
Extrapolated:  -613.506009

Fermi level: -7.14862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51348    0.21658
  0   297     -7.40783    0.20674
  0   298     -6.89850    0.01684
  0   299     -6.77566    0.00521

  1   296     -7.46922    0.42714
  1   297     -7.44577    0.42279
  1   298     -6.94420    0.05095
  1   299     -6.79523    0.01261



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19004
  1 Ti    0.00000   -0.04638   -3.46374
  2 Ti    0.00000   -0.00326    3.04418
  3 O    -2.42742    0.00282   -0.96190
  4 O     2.42742    0.00282   -0.96190
  5 O    -0.00000    0.00141    1.29325
  6 O    -0.00000    0.01236   -1.65833
  7 Ti   -0.00000    0.01980    2.13857
  8 Ti   -0.00000    0.00272   -1.21756
  9 O    -0.86498    0.06632    0.13232
 10 O     0.86498    0.06632    0.13232
 11 O     0.00000   -0.01216   -1.02419
 12 O     0.00000   -0.08070    0.02555
 13 Ti    0.00000   -0.00585   -0.00289
 14 Ti   -0.00000    0.03644   -0.10963
 15 O     0.10600   -0.02474   -0.01083
 16 O    -0.10600   -0.02474   -0.01083
 17 O     0.00000   -0.05170   -0.19869
 18 O     0.00000   -0.05144    0.17388
 19 Ti   -0.00000    0.06583    0.00679
 20 Ru   -0.00000    0.20109   -0.32204
 21 O    -0.03517    0.05605    0.14470
 22 O     0.03517    0.05605    0.14470
 23 O     0.00000   -0.05545   -0.08374
 24 O     0.00000   -0.00991    2.17818
 25 Ti   -0.00000    0.02294   -3.47785
 26 Ti   -0.00000    0.00443    3.04349
 27 O    -2.42518   -0.00038   -0.96042
 28 O     2.42518   -0.00038   -0.96042
 29 O     0.00000   -0.00949    1.21049
 30 O     0.00000   -0.00745   -1.65084
 31 Ti    0.00000   -0.03331    2.14542
 32 Ti   -0.00000    0.18301   -1.43694
 33 O    -0.91878   -0.01264    0.18316
 34 O     0.91878   -0.01264    0.18316
 35 O     0.00000   -0.01690   -0.92577
 36 O     0.00000   -0.06730    0.05469
 37 Ti   -0.00000    0.06091   -0.02334
 38 Ti   -0.00000    0.02267   -0.05399
 39 O     0.05010    0.03275   -0.01286
 40 O    -0.05010    0.03275   -0.01286
 41 O     0.00000   -0.05417    0.03985
 42 O    -0.00000    0.04644    0.00156
 43 Ti    0.00000    0.00017    0.04618
 44 Ti    0.00000   -0.91754    1.25279
 45 O    -0.09559   -0.04791   -0.15876
 46 O     0.09559   -0.04791   -0.15876
 47 O    -0.00000    0.01968    0.04171
 48 O    -0.00000    0.00537    2.17374
 49 Ti   -0.00000    0.02232   -3.42625
 50 Ti    0.00000   -0.00111    3.04839
 51 O    -2.42895   -0.00221   -0.96264
 52 O     2.42895   -0.00221   -0.96264
 53 O    -0.00000    0.01745    1.13591
 54 O     0.00000   -0.00031   -1.65599
 55 Ti   -0.00000    0.01288    2.11935
 56 Ti    0.00000   -0.19121   -1.33642
 57 O    -0.85185   -0.02521    0.08604
 58 O     0.85185   -0.02521    0.08604
 59 O    -0.00000    0.07819   -0.92002
 60 O    -0.00000    0.03385    0.08738
 61 Ti   -0.00000    0.07288   -0.07108
 62 Ti    0.00000   -0.02365   -0.03823
 63 O     0.01792    0.01209    0.07150
 64 O    -0.01792    0.01209    0.07150
 65 O    -0.00000    0.05500    0.04289
 66 O     0.00000   -0.03858    0.02669
 67 Ti    0.00000   -0.05591   -0.05692
 68 Ti   -0.00000    0.11503   -0.03823
 69 O    -0.09348    0.00474    0.21686
 70 O     0.09348    0.00474    0.21686
 71 O     0.00000   -0.05328    0.06933
 72 N     0.00000   -1.33566    0.11345
 73 N    -0.00000    1.17578   -0.09130
 74 O    -0.00000    0.84687   -1.29184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.423903   25.393852    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.513499   25.279114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.317370   23.767681    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:30:05  -3.85   +inf  -613.515488    3      1      
iter:   2  01:31:57  -4.49  -3.95  -613.506762    3      1      
iter:   3  01:33:53  -4.83  -4.04  -613.510205    3      1      
iter:   4  01:35:49  -5.08  -4.28  -613.509941    2      1      
iter:   5  01:37:46  -5.17  -4.39  -613.510477    3      1      
iter:   6  01:39:41  -4.97  -4.59  -613.510086    2      1      
iter:   7  01:41:38  -5.54  -4.71  -613.510039    2      1      
iter:   8  01:43:34  -5.57  -4.84  -613.509997    2      1      
iter:   9  01:45:31  -5.46  -4.87  -613.509988    2      1      
iter:  10  01:47:30  -6.04  -4.96  -613.510240    2      1      
iter:  11  01:49:28  -6.21  -4.97  -613.510316    2      1      
iter:  12  01:51:24  -6.33  -4.92  -613.510292    2      1      
iter:  13  01:53:17  -6.59  -4.97  -613.510258    2      1      
iter:  14  01:55:13  -6.10  -4.96  -613.510249    2      1      
iter:  15  01:57:10  -6.37  -4.93  -613.510192    2      1      
iter:  16  01:59:00  -6.95  -5.26  -613.510053    2      1      
iter:  17  02:00:44  -7.36  -5.47  -613.510119    2      1      
iter:  18  02:02:22  -7.81  -5.54  -613.510091    2      1      

Converged after 18 iterations.

Dipole moment: (-53.295030, -61.699815, -0.508478) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.180590
Potential:     -814.541549
External:        +0.000000
XC:            -485.975325
Entropy (-ST):   -0.263147
Local:          +30.957767
--------------------------
Free energy:   -613.641664
Extrapolated:  -613.510091

Fermi level: -7.14936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51410    0.21658
  0   297     -7.40843    0.20672
  0   298     -6.89958    0.01689
  0   299     -6.77652    0.00522

  1   296     -7.46979    0.42711
  1   297     -7.44640    0.42276
  1   298     -6.94526    0.05110
  1   299     -6.79608    0.01262



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.18991
  1 Ti    0.00000   -0.04638   -3.46326
  2 Ti    0.00000   -0.00326    3.04445
  3 O    -2.42734    0.00282   -0.96193
  4 O     2.42734    0.00282   -0.96193
  5 O    -0.00000    0.00141    1.29297
  6 O    -0.00000    0.01236   -1.65862
  7 Ti   -0.00000    0.01977    2.13878
  8 Ti   -0.00000    0.00273   -1.21714
  9 O    -0.86499    0.06633    0.13220
 10 O     0.86499    0.06633    0.13220
 11 O     0.00000   -0.01216   -1.02451
 12 O     0.00000   -0.08070    0.02516
 13 Ti    0.00000   -0.00672   -0.00285
 14 Ti   -0.00000    0.03643   -0.10942
 15 O     0.10609   -0.02454   -0.01100
 16 O    -0.10609   -0.02454   -0.01100
 17 O     0.00000   -0.05153   -0.19773
 18 O     0.00000   -0.05151    0.17342
 19 Ti   -0.00000    0.06434    0.00713
 20 Ru   -0.00000    0.19909   -0.32393
 21 O    -0.03548    0.05778    0.14460
 22 O     0.03548    0.05778    0.14460
 23 O     0.00000   -0.05542   -0.08302
 24 O     0.00000   -0.00991    2.17804
 25 Ti   -0.00000    0.02294   -3.47737
 26 Ti   -0.00000    0.00444    3.04377
 27 O    -2.42511   -0.00038   -0.96046
 28 O     2.42511   -0.00038   -0.96046
 29 O     0.00000   -0.00949    1.21019
 30 O     0.00000   -0.00745   -1.65113
 31 Ti    0.00000   -0.03326    2.14564
 32 Ti   -0.00000    0.18304   -1.43642
 33 O    -0.91879   -0.01265    0.18304
 34 O     0.91879   -0.01265    0.18304
 35 O     0.00000   -0.01693   -0.92613
 36 O     0.00000   -0.06746    0.05410
 37 Ti   -0.00000    0.06191   -0.02344
 38 Ti   -0.00000    0.02297   -0.05337
 39 O     0.05019    0.03257   -0.01303
 40 O    -0.05019    0.03257   -0.01303
 41 O     0.00000   -0.05444    0.03843
 42 O    -0.00000    0.04616    0.00078
 43 Ti   -0.00000    0.00128    0.04591
 44 Ti    0.00000   -0.89464    1.22494
 45 O    -0.09377   -0.05016   -0.15460
 46 O     0.09377   -0.05016   -0.15460
 47 O    -0.00000    0.01823    0.04153
 48 O    -0.00000    0.00538    2.17361
 49 Ti   -0.00000    0.02232   -3.42576
 50 Ti    0.00000   -0.00111    3.04867
 51 O    -2.42888   -0.00221   -0.96268
 52 O     2.42888   -0.00221   -0.96268
 53 O    -0.00000    0.01745    1.13562
 54 O     0.00000   -0.00031   -1.65628
 55 Ti   -0.00000    0.01287    2.11959
 56 Ti    0.00000   -0.19125   -1.33592
 57 O    -0.85186   -0.02521    0.08592
 58 O     0.85186   -0.02521    0.08592
 59 O    -0.00000    0.07822   -0.92038
 60 O    -0.00000    0.03390    0.08685
 61 Ti   -0.00000    0.07307   -0.07031
 62 Ti    0.00000   -0.02399   -0.03762
 63 O     0.01780    0.01209    0.07125
 64 O    -0.01780    0.01209    0.07125
 65 O    -0.00000    0.05549    0.04133
 66 O     0.00000   -0.03794    0.02580
 67 Ti    0.00000   -0.05616   -0.05637
 68 Ti   -0.00000    0.10943   -0.03532
 69 O    -0.09263    0.00725    0.21269
 70 O     0.09263    0.00725    0.21269
 71 O     0.00000   -0.05197    0.06891
 72 N     0.00000   -1.41958    0.11505
 73 N    -0.00000    1.23836   -0.09806
 74 O    -0.00000    0.79139   -1.27907

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.427015   25.393049    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.515688   25.278975    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.324088   23.767364    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:48  -3.80   +inf  -613.523129    3      1      
iter:   2  02:12:45  -4.40  -3.76  -613.508411    3      1      
iter:   3  02:14:41  -4.77  -3.87  -613.513989    3      1      
iter:   4  02:16:37  -4.98  -4.15  -613.513255    3      1      
iter:   5  02:18:33  -5.05  -4.29  -613.514484    3      1      
iter:   6  02:20:29  -4.94  -4.46  -613.513554    3      1      
iter:   7  02:22:29  -5.23  -4.61  -613.513320    2      1      
iter:   8  02:24:27  -5.33  -4.74  -613.513560    2      1      
iter:   9  02:26:23  -5.86  -4.82  -613.513565    2      1      
iter:  10  02:28:20  -5.93  -4.87  -613.513680    2      1      
iter:  11  02:30:18  -5.94  -4.84  -613.513777    2      1      
iter:  12  02:32:18  -6.37  -4.85  -613.513637    2      1      
iter:  13  02:34:18  -6.57  -5.05  -613.513658    2      1      
iter:  14  02:36:18  -6.74  -5.12  -613.513643    2      1      
iter:  15  02:38:15  -7.14  -5.16  -613.513676    2      1      
iter:  16  02:40:12  -7.18  -5.21  -613.513608    2      1      
iter:  17  02:42:07  -7.21  -5.39  -613.513621    2      1      
iter:  18  02:43:58  -7.45  -5.42  -613.513634    2      1      

Converged after 18 iterations.

Dipole moment: (-53.295025, -61.629325, -0.508739) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.445658
Potential:     -814.756908
External:        +0.000000
XC:            -486.029663
Entropy (-ST):   -0.263453
Local:          +30.959007
--------------------------
Free energy:   -613.645360
Extrapolated:  -613.513634

Fermi level: -7.14964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51433    0.21658
  0   297     -7.40865    0.20672
  0   298     -6.90019    0.01694
  0   299     -6.77690    0.00522

  1   296     -7.46998    0.42709
  1   297     -7.44662    0.42275
  1   298     -6.94586    0.05124
  1   299     -6.79644    0.01263



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18974
  1 Ti    0.00000   -0.04638   -3.46307
  2 Ti    0.00000   -0.00326    3.04461
  3 O    -2.42727    0.00282   -0.96194
  4 O     2.42727    0.00282   -0.96194
  5 O    -0.00000    0.00141    1.29269
  6 O    -0.00000    0.01236   -1.65886
  7 Ti   -0.00000    0.01979    2.13920
  8 Ti   -0.00000    0.00273   -1.21649
  9 O    -0.86498    0.06634    0.13214
 10 O     0.86498    0.06634    0.13214
 11 O     0.00000   -0.01216   -1.02479
 12 O     0.00000   -0.08070    0.02484
 13 Ti    0.00000   -0.00746   -0.00234
 14 Ti   -0.00000    0.03637   -0.10885
 15 O     0.10622   -0.02431   -0.01107
 16 O    -0.10622   -0.02431   -0.01107
 17 O     0.00000   -0.05133   -0.19637
 18 O     0.00000   -0.05161    0.17313
 19 Ti   -0.00000    0.06283    0.00717
 20 Ru   -0.00000    0.19767   -0.32745
 21 O    -0.03578    0.05989    0.14475
 22 O     0.03578    0.05989    0.14475
 23 O     0.00000   -0.05544   -0.08242
 24 O     0.00000   -0.00991    2.17787
 25 Ti   -0.00000    0.02294   -3.47717
 26 Ti   -0.00000    0.00443    3.04393
 27 O    -2.42503   -0.00038   -0.96046
 28 O     2.42503   -0.00038   -0.96046
 29 O     0.00000   -0.00949    1.20988
 30 O     0.00000   -0.00745   -1.65136
 31 Ti    0.00000   -0.03328    2.14605
 32 Ti   -0.00000    0.18300   -1.43577
 33 O    -0.91878   -0.01266    0.18297
 34 O     0.91878   -0.01266    0.18297
 35 O     0.00000   -0.01696   -0.92649
 36 O     0.00000   -0.06768    0.05358
 37 Ti   -0.00000    0.06285   -0.02295
 38 Ti   -0.00000    0.02328   -0.05228
 39 O     0.05033    0.03236   -0.01309
 40 O    -0.05033    0.03236   -0.01309
 41 O     0.00000   -0.05472    0.03733
 42 O    -0.00000    0.04588    0.00025
 43 Ti   -0.00000    0.00271    0.04548
 44 Ti    0.00000   -0.86822    1.18438
 45 O    -0.09202   -0.05285   -0.15055
 46 O     0.09202   -0.05285   -0.15055
 47 O    -0.00000    0.01675    0.04111
 48 O    -0.00000    0.00538    2.17344
 49 Ti   -0.00000    0.02232   -3.42557
 50 Ti    0.00000   -0.00111    3.04882
 51 O    -2.42880   -0.00221   -0.96269
 52 O     2.42880   -0.00221   -0.96269
 53 O    -0.00000    0.01745    1.13531
 54 O     0.00000   -0.00030   -1.65651
 55 Ti   -0.00000    0.01287    2.11999
 56 Ti    0.00000   -0.19120   -1.33530
 57 O    -0.85185   -0.02520    0.08585
 58 O     0.85185   -0.02520    0.08585
 59 O    -0.00000    0.07824   -0.92072
 60 O    -0.00000    0.03401    0.08639
 61 Ti   -0.00000    0.07314   -0.06880
 62 Ti    0.00000   -0.02428   -0.03652
 63 O     0.01766    0.01208    0.07114
 64 O    -0.01766    0.01208    0.07114
 65 O    -0.00000    0.05595    0.03974
 66 O     0.00000   -0.03727    0.02510
 67 Ti    0.00000   -0.05665   -0.05609
 68 Ti   -0.00000    0.10282   -0.03260
 69 O    -0.09163    0.01014    0.20830
 70 O     0.09163    0.01014    0.20830
 71 O     0.00000   -0.05046    0.06829
 72 N     0.00000   -1.56726    0.13040
 73 N    -0.00000    1.37710   -0.11399
 74 O    -0.00000    0.73109   -1.25599

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.430100   25.392117    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.518193   25.278820    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.329691   23.766672    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:57:02  -3.88   +inf  -613.524471    3      1      
iter:   2  02:59:02  -4.48  -3.84  -613.512517    3      1      
iter:   3  03:01:00  -4.84  -3.94  -613.517186    3      1      
iter:   4  03:03:02  -5.10  -4.22  -613.516642    3      1      
iter:   5  03:04:59  -5.15  -4.35  -613.517417    3      1      
iter:   6  03:06:56  -5.02  -4.53  -613.516870    2      1      
iter:   7  03:08:52  -5.35  -4.67  -613.516674    2      1      
iter:   8  03:10:46  -5.29  -4.81  -613.516773    2      1      
iter:   9  03:12:45  -5.87  -4.87  -613.516775    2      1      
iter:  10  03:14:42  -5.88  -4.93  -613.516955    2      1      
iter:  11  03:16:41  -5.96  -4.90  -613.517116    2      1      
iter:  12  03:18:39  -6.05  -4.78  -613.516858    2      1      
iter:  13  03:20:33  -6.13  -5.14  -613.516868    2      1      
iter:  14  03:22:23  -6.59  -5.22  -613.516871    2      1      
iter:  15  03:24:07  -7.27  -5.22  -613.516839    2      1      
iter:  16  03:25:53  -7.66  -5.26  -613.516857    2      1      

Converged after 16 iterations.

Dipole moment: (-53.295016, -61.559581, -0.508405) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.677444
Potential:     -814.945201
External:        +0.000000
XC:            -486.077159
Entropy (-ST):   -0.263741
Local:          +30.959928
--------------------------
Free energy:   -613.648728
Extrapolated:  -613.516857

Fermi level: -7.14942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51405    0.21657
  0   297     -7.40834    0.20670
  0   298     -6.90027    0.01699
  0   299     -6.77677    0.00522

  1   296     -7.46962    0.42707
  1   297     -7.44635    0.42274
  1   298     -6.94593    0.05137
  1   299     -6.79630    0.01264



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18965
  1 Ti    0.00000   -0.04637   -3.46245
  2 Ti    0.00000   -0.00326    3.04495
  3 O    -2.42721    0.00282   -0.96208
  4 O     2.42721    0.00282   -0.96208
  5 O    -0.00000    0.00141    1.29225
  6 O    -0.00000    0.01235   -1.65918
  7 Ti   -0.00000    0.01973    2.13941
  8 Ti   -0.00000    0.00275   -1.21608
  9 O    -0.86496    0.06635    0.13203
 10 O     0.86496    0.06635    0.13203
 11 O     0.00000   -0.01216   -1.02497
 12 O     0.00000   -0.08072    0.02460
 13 Ti    0.00000   -0.00852   -0.00242
 14 Ti   -0.00000    0.03646   -0.10865
 15 O     0.10632   -0.02410   -0.01113
 16 O    -0.10632   -0.02410   -0.01113
 17 O     0.00000   -0.05119   -0.19494
 18 O     0.00000   -0.05162    0.17314
 19 Ti   -0.00000    0.06143    0.00731
 20 Ru   -0.00000    0.19645   -0.32977
 21 O    -0.03623    0.06175    0.14491
 22 O     0.03623    0.06175    0.14491
 23 O     0.00000   -0.05555   -0.08191
 24 O     0.00000   -0.00991    2.17778
 25 Ti   -0.00000    0.02294   -3.47655
 26 Ti   -0.00000    0.00443    3.04427
 27 O    -2.42498   -0.00038   -0.96060
 28 O     2.42498   -0.00038   -0.96060
 29 O     0.00000   -0.00949    1.20939
 30 O     0.00000   -0.00746   -1.65167
 31 Ti    0.00000   -0.03322    2.14629
 32 Ti   -0.00000    0.18306   -1.43521
 33 O    -0.91876   -0.01268    0.18287
 34 O     0.91876   -0.01268    0.18287
 35 O     0.00000   -0.01698   -0.92672
 36 O     0.00000   -0.06786    0.05318
 37 Ti   -0.00000    0.06421   -0.02301
 38 Ti   -0.00000    0.02360   -0.05168
 39 O     0.05043    0.03219   -0.01311
 40 O    -0.05043    0.03219   -0.01311
 41 O     0.00000   -0.05512    0.03590
 42 O    -0.00000    0.04560    0.00002
 43 Ti   -0.00000    0.00345    0.04471
 44 Ti    0.00000   -0.84498    1.13724
 45 O    -0.09022   -0.05588   -0.14703
 46 O     0.09022   -0.05588   -0.14703
 47 O    -0.00000    0.01542    0.04088
 48 O    -0.00000    0.00538    2.17336
 49 Ti   -0.00000    0.02231   -3.42493
 50 Ti    0.00000   -0.00111    3.04917
 51 O    -2.42875   -0.00221   -0.96283
 52 O     2.42875   -0.00221   -0.96283
 53 O    -0.00000    0.01746    1.13483
 54 O     0.00000   -0.00029   -1.65683
 55 Ti   -0.00000    0.01286    2.12029
 56 Ti    0.00000   -0.19128   -1.33475
 57 O    -0.85185   -0.02520    0.08576
 58 O     0.85185   -0.02520    0.08576
 59 O    -0.00000    0.07826   -0.92094
 60 O    -0.00000    0.03412    0.08599
 61 Ti   -0.00000    0.07313   -0.06802
 62 Ti    0.00000   -0.02473   -0.03600
 63 O     0.01750    0.01205    0.07100
 64 O    -0.01750    0.01205    0.07100
 65 O    -0.00000    0.05648    0.03844
 66 O     0.00000   -0.03666    0.02473
 67 Ti    0.00000   -0.05665   -0.05616
 68 Ti   -0.00000    0.09742   -0.03026
 69 O    -0.09010    0.01308    0.20461
 70 O     0.09010    0.01308    0.20461
 71 O     0.00000   -0.04911    0.06790
 72 N     0.00000   -1.66886    0.14965
 73 N    -0.00000    1.46660   -0.12499
 74 O    -0.00000    0.70932   -1.21026

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.433451   25.391181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.521279   25.278419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.336421   23.765813    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:07  -3.77   +inf  -613.527984    3      1      
iter:   2  03:55:06  -4.41  -3.88  -613.517694    3      1      
iter:   3  03:57:03  -4.76  -3.97  -613.521653    3      1      
iter:   4  03:58:59  -5.01  -4.21  -613.521222    2      1      
iter:   5  04:00:56  -5.06  -4.32  -613.521971    3      1      
iter:   6  04:02:52  -4.96  -4.53  -613.521506    2      1      
iter:   7  04:04:51  -5.33  -4.66  -613.521361    2      1      
iter:   8  04:06:50  -5.26  -4.83  -613.521414    2      1      
iter:   9  04:08:46  -5.76  -4.88  -613.521391    2      1      
iter:  10  04:10:43  -5.50  -4.93  -613.521564    2      1      
iter:  11  04:12:35  -5.91  -4.80  -613.521694    2      1      
iter:  12  04:14:25  -5.79  -4.92  -613.521459    2      1      
iter:  13  04:16:15  -5.89  -5.19  -613.521481    2      1      
iter:  14  04:18:08  -6.38  -5.28  -613.521483    1      1      
iter:  15  04:20:00  -6.85  -5.28  -613.521483    2      1      
iter:  16  04:21:52  -7.32  -5.28  -613.521477    2      1      
iter:  17  04:23:42  -6.59  -5.28  -613.521430    2      1      
iter:  18  04:25:23  -7.04  -5.22  -613.521427    2      1      
iter:  19  04:27:02  -6.70  -5.20  -613.521489    2      1      
iter:  20  04:28:42  -7.77  -5.18  -613.521500    1      1      

Converged after 20 iterations.

Dipole moment: (-53.295021, -61.484315, -0.508221) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.870889
Potential:     -815.104564
External:        +0.000000
XC:            -486.116623
Entropy (-ST):   -0.264068
Local:          +30.960831
--------------------------
Free energy:   -613.653534
Extrapolated:  -613.521500

Fermi level: -7.14937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51393    0.21657
  0   297     -7.40820    0.20669
  0   298     -6.90057    0.01704
  0   299     -6.77684    0.00523

  1   296     -7.46944    0.42705
  1   297     -7.44623    0.42273
  1   298     -6.94620    0.05152
  1   299     -6.79635    0.01265



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18955
  1 Ti    0.00000   -0.04637   -3.46188
  2 Ti    0.00000   -0.00326    3.04537
  3 O    -2.42708    0.00282   -0.96199
  4 O     2.42708    0.00282   -0.96199
  5 O    -0.00000    0.00140    1.29194
  6 O    -0.00000    0.01235   -1.65956
  7 Ti   -0.00000    0.01967    2.13970
  8 Ti   -0.00000    0.00277   -1.21547
  9 O    -0.86496    0.06636    0.13191
 10 O     0.86496    0.06636    0.13191
 11 O     0.00000   -0.01216   -1.02526
 12 O     0.00000   -0.08074    0.02418
 13 Ti    0.00000   -0.00959   -0.00234
 14 Ti   -0.00000    0.03651   -0.10847
 15 O     0.10647   -0.02385   -0.01126
 16 O    -0.10647   -0.02385   -0.01126
 17 O     0.00000   -0.05106   -0.19308
 18 O     0.00000   -0.05167    0.17258
 19 Ti   -0.00000    0.05932    0.00815
 20 Ru   -0.00000    0.19455   -0.33271
 21 O    -0.03683    0.06405    0.14529
 22 O     0.03683    0.06405    0.14529
 23 O     0.00000   -0.05583   -0.08063
 24 O     0.00000   -0.00991    2.17770
 25 Ti   -0.00000    0.02294   -3.47597
 26 Ti   -0.00000    0.00444    3.04471
 27 O    -2.42485   -0.00038   -0.96051
 28 O     2.42485   -0.00038   -0.96051
 29 O     0.00000   -0.00949    1.20903
 30 O     0.00000   -0.00747   -1.65204
 31 Ti    0.00000   -0.03314    2.14660
 32 Ti   -0.00000    0.18313   -1.43444
 33 O    -0.91877   -0.01269    0.18276
 34 O     0.91877   -0.01269    0.18276
 35 O     0.00000   -0.01700   -0.92709
 36 O     0.00000   -0.06806    0.05254
 37 Ti   -0.00000    0.06548   -0.02291
 38 Ti   -0.00000    0.02400   -0.05099
 39 O     0.05056    0.03196   -0.01319
 40 O    -0.05056    0.03196   -0.01319
 41 O     0.00000   -0.05547    0.03436
 42 O    -0.00000    0.04519   -0.00073
 43 Ti   -0.00000    0.00549    0.04424
 44 Ti    0.00000   -0.81621    1.08137
 45 O    -0.08791   -0.05921   -0.14313
 46 O     0.08791   -0.05921   -0.14313
 47 O    -0.00000    0.01397    0.04101
 48 O    -0.00000    0.00538    2.17326
 49 Ti   -0.00000    0.02231   -3.42432
 50 Ti    0.00000   -0.00112    3.04960
 51 O    -2.42862   -0.00221   -0.96272
 52 O     2.42862   -0.00221   -0.96272
 53 O    -0.00000    0.01746    1.13450
 54 O     0.00000   -0.00028   -1.65719
 55 Ti   -0.00000    0.01285    2.12067
 56 Ti    0.00000   -0.19137   -1.33402
 57 O    -0.85188   -0.02520    0.08569
 58 O     0.85188   -0.02520    0.08569
 59 O    -0.00000    0.07828   -0.92129
 60 O    -0.00000    0.03419    0.08545
 61 Ti   -0.00000    0.07327   -0.06690
 62 Ti    0.00000   -0.02525   -0.03542
 63 O     0.01729    0.01205    0.07077
 64 O    -0.01729    0.01205    0.07077
 65 O    -0.00000    0.05704    0.03641
 66 O     0.00000   -0.03586    0.02373
 67 Ti    0.00000   -0.05729   -0.05497
 68 Ti   -0.00000    0.09028   -0.02603
 69 O    -0.08888    0.01667    0.20060
 70 O     0.08888    0.01667    0.20060
 71 O     0.00000   -0.04751    0.06824
 72 N     0.00000   -1.71353    0.16643
 73 N    -0.00000    1.50852   -0.12666
 74 O    -0.00000    0.73441   -1.14197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.438074   25.390234    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.525875   25.277533    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.346175   23.765020    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:38:23  -3.48   +inf  -613.534282    3      1      
iter:   2  04:40:17  -4.18  -3.87  -613.524963    3      1      
iter:   3  04:42:10  -4.54  -3.97  -613.528752    3      1      
iter:   4  04:44:08  -4.75  -4.19  -613.528210    2      1      
iter:   5  04:46:03  -4.83  -4.31  -613.528900    2      1      
iter:   6  04:48:02  -4.82  -4.49  -613.528490    2      1      
iter:   7  04:49:56  -5.02  -4.58  -613.528391    2      1      
iter:   8  04:51:53  -5.25  -4.81  -613.528465    2      1      
iter:   9  04:53:47  -5.87  -4.84  -613.528425    2      1      
iter:  10  04:55:42  -6.31  -4.88  -613.528618    2      1      
iter:  11  04:57:39  -6.39  -4.94  -613.528310    2      1      
iter:  12  04:59:34  -5.70  -4.98  -613.528590    2      1      
iter:  13  05:01:28  -6.18  -5.00  -613.528576    2      1      
iter:  14  05:03:23  -5.87  -5.13  -613.528593    2      1      
iter:  15  05:05:14  -7.00  -5.22  -613.528510    2      1      
iter:  16  05:07:06  -6.97  -5.37  -613.528578    2      1      
iter:  17  05:08:53  -7.54  -5.44  -613.528433    2      1      

Converged after 17 iterations.

Dipole moment: (-53.295024, -61.381647, -0.508057) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.038935
Potential:     -815.244349
External:        +0.000000
XC:            -486.152852
Entropy (-ST):   -0.264748
Local:          +30.962207
--------------------------
Free energy:   -613.660807
Extrapolated:  -613.528433

Fermi level: -7.14963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51381    0.21655
  0   297     -7.40807    0.20663
  0   298     -6.90142    0.01714
  0   299     -6.77734    0.00524

  1   296     -7.46930    0.42698
  1   297     -7.44610    0.42265
  1   298     -6.94703    0.05178
  1   299     -6.79683    0.01268



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18887
  1 Ti    0.00000   -0.04637   -3.46185
  2 Ti    0.00000   -0.00326    3.04520
  3 O    -2.42689    0.00282   -0.96221
  4 O     2.42689    0.00282   -0.96221
  5 O    -0.00000    0.00140    1.29147
  6 O    -0.00000    0.01235   -1.65989
  7 Ti   -0.00000    0.01973    2.14009
  8 Ti   -0.00000    0.00275   -1.21478
  9 O    -0.86498    0.06636    0.13170
 10 O     0.86498    0.06636    0.13170
 11 O     0.00000   -0.01216   -1.02586
 12 O     0.00000   -0.08069    0.02360
 13 Ti    0.00000   -0.01052   -0.00165
 14 Ti   -0.00000    0.03633   -0.10781
 15 O     0.10662   -0.02353   -0.01145
 16 O    -0.10662   -0.02353   -0.01145
 17 O     0.00000   -0.05089   -0.19205
 18 O     0.00000   -0.05183    0.17183
 19 Ti   -0.00000    0.05697    0.00862
 20 Ru   -0.00000    0.19202   -0.33557
 21 O    -0.03698    0.06649    0.14525
 22 O     0.03698    0.06649    0.14525
 23 O     0.00000   -0.05582   -0.07898
 24 O     0.00000   -0.00991    2.17699
 25 Ti   -0.00000    0.02295   -3.47594
 26 Ti   -0.00000    0.00443    3.04452
 27 O    -2.42466   -0.00038   -0.96074
 28 O     2.42466   -0.00038   -0.96074
 29 O     0.00000   -0.00949    1.20856
 30 O     0.00000   -0.00745   -1.65237
 31 Ti    0.00000   -0.03321    2.14695
 32 Ti   -0.00000    0.18303   -1.43378
 33 O    -0.91878   -0.01270    0.18254
 34 O     0.91878   -0.01270    0.18254
 35 O     0.00000   -0.01705   -0.92775
 36 O     0.00000   -0.06830    0.05153
 37 Ti   -0.00000    0.06657   -0.02249
 38 Ti   -0.00000    0.02449   -0.04962
 39 O     0.05075    0.03167   -0.01341
 40 O    -0.05075    0.03167   -0.01341
 41 O     0.00000   -0.05582    0.03232
 42 O    -0.00000    0.04480   -0.00194
 43 Ti   -0.00000    0.00739    0.04402
 44 Ti    0.00000   -0.77553    1.01285
 45 O    -0.08448   -0.06315   -0.13728
 46 O     0.08448   -0.06315   -0.13728
 47 O    -0.00000    0.01183    0.04123
 48 O    -0.00000    0.00539    2.17255
 49 Ti   -0.00000    0.02230   -3.42432
 50 Ti    0.00000   -0.00111    3.04941
 51 O    -2.42842   -0.00221   -0.96296
 52 O     2.42842   -0.00221   -0.96296
 53 O    -0.00000    0.01746    1.13401
 54 O     0.00000   -0.00030   -1.65753
 55 Ti   -0.00000    0.01286    2.12095
 56 Ti    0.00000   -0.19125   -1.33339
 57 O    -0.85187   -0.02520    0.08545
 58 O     0.85187   -0.02520    0.08545
 59 O    -0.00000    0.07831   -0.92198
 60 O    -0.00000    0.03424    0.08458
 61 Ti   -0.00000    0.07357   -0.06492
 62 Ti    0.00000   -0.02562   -0.03389
 63 O     0.01713    0.01204    0.07046
 64 O    -0.01713    0.01204    0.07046
 65 O    -0.00000    0.05774    0.03381
 66 O     0.00000   -0.03483    0.02236
 67 Ti    0.00000   -0.05773   -0.05422
 68 Ti   -0.00000    0.08036   -0.02137
 69 O    -0.08701    0.02165    0.19442
 70 O     0.08701    0.02165    0.19442
 71 O     0.00000   -0.04547    0.06783
 72 N     0.00000   -1.67635    0.17796
 73 N    -0.00000    1.53447   -0.12026
 74 O    -0.00000    0.69542   -1.04774

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.445871   25.389166    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.533930   25.275964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.361393   23.763519    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:23:34  -3.05   +inf  -613.550298    2      1      
iter:   2  05:25:32  -3.72  -3.64  -613.531932    3      1      
iter:   3  05:27:28  -4.06  -3.75  -613.539338    3      1      
iter:   4  05:29:23  -4.33  -4.02  -613.538492    2      1      
iter:   5  05:31:19  -4.42  -4.06  -613.540540    3      1      
iter:   6  05:33:16  -3.93  -4.14  -613.537070    2      1      
iter:   7  05:35:13  -4.81  -4.27  -613.538191    2      1      
iter:   8  05:37:08  -5.15  -4.46  -613.538482    2      1      
iter:   9  05:39:03  -5.02  -4.54  -613.538212    2      1      
iter:  10  05:40:57  -5.09  -4.62  -613.538218    2      1      
iter:  11  05:42:53  -5.25  -4.70  -613.538705    2      1      
iter:  12  05:44:50  -5.31  -4.62  -613.538597    2      1      
iter:  13  05:46:47  -5.59  -4.84  -613.538384    2      1      
iter:  14  05:48:44  -5.83  -4.99  -613.538457    2      1      
iter:  15  05:50:39  -6.53  -5.04  -613.538376    2      1      
iter:  16  05:52:36  -6.73  -5.18  -613.538522    2      1      
iter:  17  05:54:34  -6.23  -5.29  -613.538403    2      1      
iter:  18  05:56:27  -6.69  -5.39  -613.538428    2      1      
iter:  19  05:58:15  -6.85  -5.44  -613.538423    2      1      
iter:  20  06:00:06  -7.47  -5.45  -613.538458    2      1      

Converged after 20 iterations.

Dipole moment: (-53.295012, -61.210743, -0.508029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.265985
Potential:     -815.434507
External:        +0.000000
XC:            -486.201012
Entropy (-ST):   -0.265344
Local:          +30.963749
--------------------------
Free energy:   -613.671130
Extrapolated:  -613.538458

Fermi level: -7.14964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51385    0.21655
  0   297     -7.40807    0.20663
  0   298     -6.90213    0.01725
  0   299     -6.77753    0.00525

  1   296     -7.46920    0.42696
  1   297     -7.44614    0.42265
  1   298     -6.94771    0.05208
  1   299     -6.79698    0.01270



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18888
  1 Ti    0.00000   -0.04637   -3.46065
  2 Ti    0.00000   -0.00326    3.04579
  3 O    -2.42679    0.00282   -0.96216
  4 O     2.42679    0.00282   -0.96216
  5 O    -0.00000    0.00140    1.29089
  6 O    -0.00000    0.01235   -1.66050
  7 Ti   -0.00000    0.01965    2.14091
  8 Ti   -0.00000    0.00276   -1.21340
  9 O    -0.86499    0.06636    0.13155
 10 O     0.86499    0.06636    0.13155
 11 O     0.00000   -0.01215   -1.02654
 12 O     0.00000   -0.08063    0.02281
 13 Ti    0.00000   -0.01256   -0.00098
 14 Ti   -0.00000    0.03621   -0.10693
 15 O     0.10685   -0.02299   -0.01163
 16 O    -0.10685   -0.02299   -0.01163
 17 O     0.00000   -0.05066   -0.18892
 18 O     0.00000   -0.05199    0.17108
 19 Ti   -0.00000    0.05350    0.00928
 20 Ru   -0.00000    0.18809   -0.34134
 21 O    -0.03787    0.07137    0.14549
 22 O     0.03787    0.07137    0.14549
 23 O     0.00000   -0.05588   -0.07723
 24 O     0.00000   -0.00991    2.17701
 25 Ti   -0.00000    0.02295   -3.47473
 26 Ti   -0.00000    0.00443    3.04512
 27 O    -2.42456   -0.00038   -0.96068
 28 O     2.42456   -0.00038   -0.96068
 29 O     0.00000   -0.00949    1.20797
 30 O     0.00000   -0.00745   -1.65299
 31 Ti    0.00000   -0.03311    2.14778
 32 Ti   -0.00000    0.18306   -1.43222
 33 O    -0.91879   -0.01270    0.18238
 34 O     0.91879   -0.01270    0.18238
 35 O     0.00000   -0.01711   -0.92853
 36 O     0.00000   -0.06874    0.05018
 37 Ti   -0.00000    0.06884   -0.02229
 38 Ti   -0.00000    0.02523   -0.04791
 39 O     0.05097    0.03117   -0.01364
 40 O    -0.05097    0.03117   -0.01364
 41 O     0.00000   -0.05652    0.02880
 42 O    -0.00000    0.04403   -0.00369
 43 Ti   -0.00000    0.00943    0.04311
 44 Ti    0.00000   -0.71610    0.90566
 45 O    -0.07923   -0.07107   -0.12785
 46 O     0.07923   -0.07107   -0.12785
 47 O    -0.00000    0.00843    0.04143
 48 O    -0.00000    0.00538    2.17258
 49 Ti   -0.00000    0.02230   -3.42308
 50 Ti    0.00000   -0.00111    3.05000
 51 O    -2.42833   -0.00221   -0.96290
 52 O     2.42833   -0.00221   -0.96290
 53 O    -0.00000    0.01746    1.13342
 54 O     0.00000   -0.00031   -1.65813
 55 Ti   -0.00000    0.01284    2.12180
 56 Ti    0.00000   -0.19128   -1.33186
 57 O    -0.85188   -0.02519    0.08529
 58 O     0.85188   -0.02519    0.08529
 59 O    -0.00000    0.07836   -0.92280
 60 O    -0.00000    0.03437    0.08344
 61 Ti   -0.00000    0.07410   -0.06250
 62 Ti    0.00000   -0.02637   -0.03201
 63 O     0.01676    0.01204    0.06997
 64 O    -0.01676    0.01204    0.06997
 65 O    -0.00000    0.05907    0.02984
 66 O     0.00000   -0.03320    0.02053
 67 Ti    0.00000   -0.05778   -0.05322
 68 Ti   -0.00000    0.06581   -0.01408
 69 O    -0.08399    0.02929    0.18420
 70 O     0.08399    0.02929    0.18420
 71 O     0.00000   -0.04216    0.06704
 72 N     0.00000   -1.63789    0.20352
 73 N    -0.00000    1.48564   -0.09702
 74 O    -0.00000    0.58473   -0.90276

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.454452   25.388851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.543897   25.273919    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.376971   23.761767    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:11:01  -2.98   +inf  -613.552587    3      1      
iter:   2  06:13:00  -3.66  -3.91  -613.547963    2      1      
iter:   3  06:15:00  -3.99  -3.96  -613.550199    2      1      
iter:   4  06:17:02  -4.25  -4.05  -613.550453    2      1      
iter:   5  06:19:05  -4.18  -4.02  -613.549041    2      1      
iter:   6  06:21:08  -4.80  -4.16  -613.549780    2      1      
iter:   7  06:23:07  -4.70  -4.29  -613.549724    3      1      
iter:   8  06:25:06  -4.41  -4.36  -613.550463    2      1      
iter:   9  06:27:05  -4.98  -4.44  -613.549870    2      1      
iter:  10  06:29:02  -5.40  -4.54  -613.549985    2      1      
iter:  11  06:30:58  -5.76  -4.59  -613.549797    2      1      
iter:  12  06:32:57  -6.07  -4.67  -613.549536    2      1      
iter:  13  06:34:57  -5.34  -4.74  -613.549487    2      1      
iter:  14  06:36:56  -6.15  -4.76  -613.549477    2      1      
iter:  15  06:38:58  -5.92  -4.83  -613.549716    2      1      
iter:  16  06:40:57  -6.77  -4.95  -613.549297    2      1      
iter:  17  06:42:54  -6.51  -4.95  -613.549672    2      1      
iter:  18  06:44:50  -6.30  -5.25  -613.549669    2      1      
iter:  19  06:46:47  -6.44  -5.49  -613.549680    2      1      
iter:  20  06:48:47  -7.33  -5.51  -613.549691    2      1      
iter:  21  06:50:44  -7.86  -5.57  -613.549650    2      1      

Converged after 21 iterations.

Dipole moment: (-53.295005, -61.025903, -0.507345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.293758
Potential:     -815.465154
External:        +0.000000
XC:            -486.210450
Entropy (-ST):   -0.266105
Local:          +30.965248
--------------------------
Free energy:   -613.682703
Extrapolated:  -613.549650

Fermi level: -7.14920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51323    0.21654
  0   297     -7.40741    0.20660
  0   298     -6.90248    0.01738
  0   299     -6.77736    0.00527

  1   296     -7.46846    0.42691
  1   297     -7.44553    0.42262
  1   298     -6.94801    0.05243
  1   299     -6.79677    0.01272



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18874
  1 Ti    0.00000   -0.04636   -3.45958
  2 Ti    0.00000   -0.00326    3.04648
  3 O    -2.42667    0.00282   -0.96220
  4 O     2.42667    0.00282   -0.96220
  5 O    -0.00000    0.00139    1.29016
  6 O    -0.00000    0.01235   -1.66120
  7 Ti   -0.00000    0.01964    2.14165
  8 Ti   -0.00000    0.00277   -1.21215
  9 O    -0.86497    0.06638    0.13125
 10 O     0.86497    0.06638    0.13125
 11 O     0.00000   -0.01215   -1.02725
 12 O     0.00000   -0.08062    0.02194
 13 Ti    0.00000   -0.01467   -0.00030
 14 Ti   -0.00000    0.03625   -0.10604
 15 O     0.10710   -0.02249   -0.01193
 16 O    -0.10710   -0.02249   -0.01193
 17 O     0.00000   -0.05020   -0.18602
 18 O     0.00000   -0.05207    0.17052
 19 Ti   -0.00000    0.04995    0.00913
 20 Ru   -0.00000    0.18465   -0.34900
 21 O    -0.03841    0.07583    0.14543
 22 O     0.03841    0.07583    0.14543
 23 O     0.00000   -0.05604   -0.07599
 24 O     0.00000   -0.00991    2.17687
 25 Ti   -0.00000    0.02295   -3.47365
 26 Ti   -0.00000    0.00443    3.04580
 27 O    -2.42444   -0.00038   -0.96072
 28 O     2.42444   -0.00038   -0.96072
 29 O     0.00000   -0.00949    1.20717
 30 O     0.00000   -0.00745   -1.65368
 31 Ti    0.00000   -0.03311    2.14853
 32 Ti   -0.00000    0.18305   -1.43081
 33 O    -0.91878   -0.01273    0.18208
 34 O     0.91878   -0.01273    0.18208
 35 O     0.00000   -0.01716   -0.92938
 36 O     0.00000   -0.06920    0.04890
 37 Ti   -0.00000    0.07149   -0.02154
 38 Ti   -0.00000    0.02599   -0.04579
 39 O     0.05126    0.03077   -0.01383
 40 O    -0.05126    0.03077   -0.01383
 41 O     0.00000   -0.05729    0.02583
 42 O    -0.00000    0.04322   -0.00482
 43 Ti   -0.00000    0.01228    0.04040
 44 Ti    0.00000   -0.65685    0.77942
 45 O    -0.07381   -0.07786   -0.12021
 46 O     0.07381   -0.07786   -0.12021
 47 O    -0.00000    0.00534    0.04062
 48 O    -0.00000    0.00539    2.17244
 49 Ti   -0.00000    0.02229   -3.42201
 50 Ti    0.00000   -0.00111    3.05069
 51 O    -2.42820   -0.00221   -0.96294
 52 O     2.42820   -0.00221   -0.96294
 53 O    -0.00000    0.01747    1.13264
 54 O     0.00000   -0.00030   -1.65882
 55 Ti   -0.00000    0.01284    2.12258
 56 Ti    0.00000   -0.19128   -1.33051
 57 O    -0.85187   -0.02519    0.08501
 58 O     0.85187   -0.02519    0.08501
 59 O    -0.00000    0.07841   -0.92364
 60 O    -0.00000    0.03456    0.08225
 61 Ti   -0.00000    0.07425   -0.05943
 62 Ti    0.00000   -0.02727   -0.02998
 63 O     0.01646    0.01196    0.06958
 64 O    -0.01646    0.01196    0.06958
 65 O    -0.00000    0.06011    0.02579
 66 O     0.00000   -0.03162    0.01891
 67 Ti    0.00000   -0.05861   -0.05312
 68 Ti   -0.00000    0.05094   -0.00723
 69 O    -0.08055    0.03704    0.17409
 70 O     0.08055    0.03704    0.17409
 71 O     0.00000   -0.03903    0.06590
 72 N     0.00000   -1.39302    0.19082
 73 N    -0.00000    1.23058   -0.07139
 74 O    -0.00000    0.60221   -0.79842

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.462795   25.389228    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.553379   25.271255    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.389863   23.760051    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:05:04  -3.07   +inf  -613.559591    3      1      
iter:   2  07:06:57  -3.74  -4.00  -613.556602    2      1      
iter:   3  07:08:51  -4.07  -4.04  -613.557965    2      1      
iter:   4  07:10:44  -4.27  -4.09  -613.558522    2      1      
iter:   5  07:12:37  -4.13  -4.06  -613.557170    2      1      
iter:   6  07:14:33  -4.82  -4.28  -613.557638    2      1      
iter:   7  07:16:28  -4.60  -4.41  -613.557699    3      1      
iter:   8  07:18:25  -4.15  -4.46  -613.558219    2      1      
iter:   9  07:20:19  -4.84  -4.43  -613.558340    2      1      
iter:  10  07:22:13  -4.96  -4.40  -613.558274    2      1      
iter:  11  07:24:10  -5.46  -4.39  -613.558059    2      1      
iter:  12  07:26:05  -5.83  -4.44  -613.558063    2      1      
iter:  13  07:28:03  -6.06  -4.45  -613.557939    2      1      
iter:  14  07:29:59  -5.54  -4.50  -613.558183    2      1      
iter:  15  07:31:54  -5.34  -4.52  -613.557595    2      1      
iter:  16  07:33:50  -5.48  -4.63  -613.558011    2      1      
iter:  17  07:35:45  -5.15  -4.66  -613.557358    2      1      
iter:  18  07:37:43  -5.87  -4.74  -613.557551    2      1      
iter:  19  07:39:39  -6.30  -4.91  -613.557592    2      1      
iter:  20  07:41:29  -6.53  -5.10  -613.557647    2      1      
iter:  21  07:43:15  -6.38  -5.18  -613.557632    2      1      
iter:  22  07:45:02  -7.00  -5.46  -613.557687    2      1      
iter:  23  07:46:39  -7.76  -5.53  -613.557637    2      1      

Converged after 23 iterations.

Dipole moment: (-53.294987, -60.849362, -0.506620) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.306669
Potential:     -815.480887
External:        +0.000000
XC:            -486.216923
Entropy (-ST):   -0.266724
Local:          +30.966865
--------------------------
Free energy:   -613.690999
Extrapolated:  -613.557637

Fermi level: -7.14875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51261    0.21653
  0   297     -7.40676    0.20657
  0   298     -6.90267    0.01748
  0   299     -6.77711    0.00528

  1   296     -7.46775    0.42687
  1   297     -7.44490    0.42258
  1   298     -6.94816    0.05271
  1   299     -6.79649    0.01275



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18827
  1 Ti    0.00000   -0.04635   -3.45914
  2 Ti    0.00000   -0.00326    3.04669
  3 O    -2.42652    0.00282   -0.96241
  4 O     2.42652    0.00282   -0.96241
  5 O    -0.00000    0.00139    1.28954
  6 O    -0.00000    0.01234   -1.66166
  7 Ti   -0.00000    0.01961    2.14222
  8 Ti   -0.00000    0.00277   -1.21114
  9 O    -0.86494    0.06639    0.13109
 10 O     0.86494    0.06639    0.13109
 11 O     0.00000   -0.01215   -1.02781
 12 O     0.00000   -0.08064    0.02126
 13 Ti    0.00000   -0.01628    0.00035
 14 Ti   -0.00000    0.03615   -0.10541
 15 O     0.10726   -0.02204   -0.01209
 16 O    -0.10726   -0.02204   -0.01209
 17 O     0.00000   -0.05004   -0.18366
 18 O     0.00000   -0.05223    0.16985
 19 Ti   -0.00000    0.04672    0.00958
 20 Ru   -0.00000    0.18156   -0.35315
 21 O    -0.03915    0.07986    0.14597
 22 O     0.03915    0.07986    0.14597
 23 O     0.00000   -0.05592   -0.07429
 24 O     0.00000   -0.00991    2.17639
 25 Ti   -0.00000    0.02295   -3.47321
 26 Ti   -0.00000    0.00443    3.04599
 27 O    -2.42429   -0.00038   -0.96093
 28 O     2.42429   -0.00038   -0.96093
 29 O     0.00000   -0.00949    1.20649
 30 O     0.00000   -0.00745   -1.65414
 31 Ti    0.00000   -0.03307    2.14909
 32 Ti   -0.00000    0.18306   -1.42967
 33 O    -0.91876   -0.01275    0.18192
 34 O     0.91876   -0.01275    0.18192
 35 O     0.00000   -0.01722   -0.93008
 36 O     0.00000   -0.06958    0.04779
 37 Ti   -0.00000    0.07345   -0.02102
 38 Ti   -0.00000    0.02675   -0.04422
 39 O     0.05145    0.03035   -0.01396
 40 O    -0.05145    0.03035   -0.01396
 41 O     0.00000   -0.05778    0.02305
 42 O    -0.00000    0.04279   -0.00611
 43 Ti   -0.00000    0.01452    0.03988
 44 Ti    0.00000   -0.60627    0.67351
 45 O    -0.06981   -0.08392   -0.11148
 46 O     0.06981   -0.08392   -0.11148
 47 O    -0.00000    0.00198    0.04123
 48 O    -0.00000    0.00539    2.17196
 49 Ti   -0.00000    0.02228   -3.42156
 50 Ti    0.00000   -0.00111    3.05088
 51 O    -2.42805   -0.00221   -0.96315
 52 O     2.42805   -0.00221   -0.96315
 53 O    -0.00000    0.01747    1.13198
 54 O     0.00000   -0.00030   -1.65928
 55 Ti   -0.00000    0.01284    2.12317
 56 Ti    0.00000   -0.19129   -1.32939
 57 O    -0.85186   -0.02518    0.08486
 58 O     0.85186   -0.02518    0.08486
 59 O    -0.00000    0.07845   -0.92432
 60 O    -0.00000    0.03471    0.08124
 61 Ti   -0.00000    0.07450   -0.05702
 62 Ti    0.00000   -0.02801   -0.02831
 63 O     0.01610    0.01196    0.06931
 64 O    -0.01610    0.01196    0.06931
 65 O    -0.00000    0.06107    0.02266
 66 O     0.00000   -0.03038    0.01745
 67 Ti    0.00000   -0.05887   -0.05318
 68 Ti   -0.00000    0.03813   -0.00201
 69 O    -0.07785    0.04306    0.16473
 70 O     0.07785    0.04306    0.16473
 71 O     0.00000   -0.03584    0.06509
 72 N     0.00000   -1.16013    0.17272
 73 N    -0.00000    1.02053   -0.03399
 74 O    -0.00000    0.48068   -0.68277

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.470732   25.390269    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.563017   25.268580    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.399855   23.758164    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:51:39  -3.16   +inf  -613.562681    3      1      
iter:   2  07:53:34  -3.82  -3.97  -613.566301    2      1      
iter:   3  07:55:29  -4.16  -4.00  -613.565407    2      1      
iter:   4  07:57:27  -4.35  -4.04  -613.565297    2      1      
iter:   5  07:59:23  -4.13  -4.02  -613.563413    3      1      
iter:   6  08:01:21  -4.83  -4.19  -613.564079    2      1      
iter:   7  08:03:20  -4.65  -4.37  -613.564585    2      1      
iter:   8  08:05:18  -4.21  -4.48  -613.564605    3      1      
iter:   9  08:07:17  -4.54  -4.43  -613.564762    2      1      
iter:  10  08:09:17  -4.98  -4.35  -613.564666    2      1      
iter:  11  08:11:17  -5.40  -4.36  -613.564222    2      1      
iter:  12  08:13:19  -5.98  -4.59  -613.564130    2      1      
iter:  13  08:15:19  -5.97  -4.45  -613.564098    2      1      
iter:  14  08:17:16  -5.62  -4.56  -613.563718    2      1      
iter:  15  08:19:14  -5.23  -4.59  -613.564580    2      1      
iter:  16  08:21:11  -5.26  -4.78  -613.564256    2      1      
iter:  17  08:23:06  -5.24  -4.92  -613.564412    2      1      
iter:  18  08:24:56  -5.86  -5.16  -613.564204    2      1      
iter:  19  08:26:44  -6.41  -5.27  -613.564226    2      1      
iter:  20  08:28:34  -6.13  -5.29  -613.564227    2      1      
iter:  21  08:30:17  -7.36  -5.22  -613.564234    2      1      
iter:  22  08:31:54  -7.15  -5.28  -613.564238    2      1      
iter:  23  08:33:25  -7.58  -5.26  -613.564281    2      1      

Converged after 23 iterations.

Dipole moment: (-53.294991, -60.684671, -0.505456) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.194576
Potential:     -815.394582
External:        +0.000000
XC:            -486.197382
Entropy (-ST):   -0.267148
Local:          +30.966681
--------------------------
Free energy:   -613.697855
Extrapolated:  -613.564281

Fermi level: -7.14777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51161    0.21653
  0   297     -7.40573    0.20656
  0   298     -6.90217    0.01756
  0   299     -6.77629    0.00528

  1   296     -7.46666    0.42685
  1   297     -7.44391    0.42258
  1   298     -6.94764    0.05292
  1   299     -6.79564    0.01276



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18801
  1 Ti    0.00000   -0.04635   -3.45805
  2 Ti    0.00000   -0.00326    3.04733
  3 O    -2.42653    0.00282   -0.96231
  4 O     2.42653    0.00282   -0.96231
  5 O    -0.00000    0.00139    1.28911
  6 O    -0.00000    0.01234   -1.66218
  7 Ti   -0.00000    0.01960    2.14286
  8 Ti   -0.00000    0.00279   -1.21021
  9 O    -0.86494    0.06641    0.13098
 10 O     0.86494    0.06641    0.13098
 11 O     0.00000   -0.01215   -1.02830
 12 O     0.00000   -0.08061    0.02078
 13 Ti    0.00000   -0.01777    0.00081
 14 Ti   -0.00000    0.03619   -0.10470
 15 O     0.10752   -0.02164   -0.01215
 16 O    -0.10752   -0.02164   -0.01215
 17 O     0.00000   -0.04989   -0.18095
 18 O     0.00000   -0.05227    0.16954
 19 Ti   -0.00000    0.04382    0.00927
 20 Ru   -0.00000    0.17942   -0.35849
 21 O    -0.03962    0.08296    0.14570
 22 O     0.03962    0.08296    0.14570
 23 O     0.00000   -0.05619   -0.07278
 24 O     0.00000   -0.00991    2.17612
 25 Ti   -0.00000    0.02295   -3.47211
 26 Ti   -0.00000    0.00442    3.04664
 27 O    -2.42430   -0.00038   -0.96083
 28 O     2.42430   -0.00038   -0.96083
 29 O     0.00000   -0.00950    1.20602
 30 O     0.00000   -0.00745   -1.65464
 31 Ti    0.00000   -0.03305    2.14974
 32 Ti   -0.00000    0.18304   -1.42863
 33 O    -0.91875   -0.01277    0.18181
 34 O     0.91875   -0.01277    0.18181
 35 O     0.00000   -0.01726   -0.93064
 36 O     0.00000   -0.06991    0.04694
 37 Ti   -0.00000    0.07529   -0.02059
 38 Ti   -0.00000    0.02709   -0.04287
 39 O     0.05170    0.03003   -0.01397
 40 O    -0.05170    0.03003   -0.01397
 41 O     0.00000   -0.05845    0.02128
 42 O    -0.00000    0.04199   -0.00698
 43 Ti   -0.00000    0.01673    0.03697
 44 Ti    0.00000   -0.56619    0.56219
 45 O    -0.06547   -0.08907   -0.10744
 46 O     0.06547   -0.08907   -0.10744
 47 O     0.00000   -0.00002    0.04113
 48 O    -0.00000    0.00538    2.17170
 49 Ti   -0.00000    0.02228   -3.42047
 50 Ti    0.00000   -0.00110    3.05152
 51 O    -2.42806   -0.00221   -0.96305
 52 O     2.42806   -0.00221   -0.96305
 53 O    -0.00000    0.01748    1.13154
 54 O     0.00000   -0.00030   -1.65979
 55 Ti   -0.00000    0.01283    2.12382
 56 Ti    0.00000   -0.19129   -1.32841
 57 O    -0.85185   -0.02517    0.08473
 58 O     0.85185   -0.02517    0.08473
 59 O    -0.00000    0.07849   -0.92488
 60 O    -0.00000    0.03488    0.08051
 61 Ti   -0.00000    0.07466   -0.05496
 62 Ti    0.00000   -0.02848   -0.02698
 63 O     0.01597    0.01189    0.06902
 64 O    -0.01597    0.01189    0.06902
 65 O    -0.00000    0.06198    0.01978
 66 O     0.00000   -0.02915    0.01623
 67 Ti    0.00000   -0.05935   -0.05315
 68 Ti   -0.00000    0.02734    0.00316
 69 O    -0.07571    0.04847    0.15790
 70 O     0.07571    0.04847    0.15790
 71 O     0.00000   -0.03376    0.06559
 72 N     0.00000   -0.83938    0.13586
 73 N    -0.00000    0.72406    0.03810
 74 O    -0.00000    0.50820   -0.57143

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.479986   25.391545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.573877   25.265673    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.410757   23.756284    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:08  -3.07   +inf  -613.568252    3      1      
iter:   2  08:40:06  -3.74  -3.93  -613.573770    3      1      
iter:   3  08:42:07  -4.09  -3.97  -613.571953    2      1      
iter:   4  08:44:07  -4.33  -4.05  -613.572046    2      1      
iter:   5  08:46:08  -4.08  -4.03  -613.569684    3      1      
iter:   6  08:48:08  -4.82  -4.12  -613.570527    2      1      
iter:   7  08:50:07  -4.95  -4.27  -613.571081    2      1      
iter:   8  08:52:06  -4.33  -4.45  -613.571648    3      1      
iter:   9  08:54:05  -4.89  -4.45  -613.571317    2      1      
iter:  10  08:56:03  -5.01  -4.48  -613.571350    2      1      
iter:  11  08:58:00  -5.46  -4.44  -613.571073    2      1      
iter:  12  08:59:58  -5.90  -4.62  -613.570754    2      1      
iter:  13  09:01:52  -6.22  -4.61  -613.570763    2      1      
iter:  14  09:03:47  -6.23  -4.72  -613.570823    2      1      
iter:  15  09:05:42  -5.46  -4.74  -613.570957    2      1      
iter:  16  09:07:37  -5.93  -4.81  -613.570821    2      1      
iter:  17  09:09:34  -6.79  -5.05  -613.570886    2      1      
iter:  18  09:11:22  -6.89  -5.04  -613.570973    2      1      
iter:  19  09:13:07  -6.71  -5.07  -613.570828    2      1      
iter:  20  09:14:53  -6.24  -5.21  -613.570977    2      1      
iter:  21  09:16:38  -7.15  -5.24  -613.570975    2      1      
iter:  22  09:18:20  -6.83  -5.30  -613.570922    2      1      
iter:  23  09:20:04  -6.96  -5.53  -613.570920    2      1      
iter:  24  09:21:29  -7.46  -5.56  -613.570942    2      1      

Converged after 24 iterations.

Dipole moment: (-53.294963, -60.497787, -0.504399) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.080477
Potential:     -815.302618
External:        +0.000000
XC:            -486.180420
Entropy (-ST):   -0.267632
Local:          +30.965434
--------------------------
Free energy:   -613.704759
Extrapolated:  -613.570942

Fermi level: -7.14683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51058    0.21652
  0   297     -7.40468    0.20655
  0   298     -6.90176    0.01764
  0   299     -6.77552    0.00529

  1   296     -7.46558    0.42683
  1   297     -7.44288    0.42256
  1   298     -6.94721    0.05316
  1   299     -6.79484    0.01278



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18778
  1 Ti    0.00000   -0.04635   -3.45828
  2 Ti    0.00000   -0.00326    3.04728
  3 O    -2.42636    0.00281   -0.96263
  4 O     2.42636    0.00281   -0.96263
  5 O    -0.00000    0.00138    1.28853
  6 O    -0.00000    0.01234   -1.66256
  7 Ti   -0.00000    0.01957    2.14322
  8 Ti   -0.00000    0.00279   -1.20938
  9 O    -0.86491    0.06642    0.13082
 10 O     0.86491    0.06642    0.13082
 11 O     0.00000   -0.01214   -1.02870
 12 O     0.00000   -0.08060    0.02016
 13 Ti    0.00000   -0.01909    0.00146
 14 Ti   -0.00000    0.03609   -0.10423
 15 O     0.10753   -0.02129   -0.01236
 16 O    -0.10753   -0.02129   -0.01236
 17 O     0.00000   -0.04972   -0.17949
 18 O     0.00000   -0.05229    0.16930
 19 Ti   -0.00000    0.04220    0.01062
 20 Ru   -0.00000    0.17742   -0.36248
 21 O    -0.04016    0.08651    0.14707
 22 O     0.04016    0.08651    0.14707
 23 O     0.00000   -0.05617   -0.07167
 24 O     0.00000   -0.00991    2.17590
 25 Ti   -0.00000    0.02296   -3.47233
 26 Ti   -0.00000    0.00442    3.04658
 27 O    -2.42413   -0.00038   -0.96115
 28 O     2.42413   -0.00038   -0.96115
 29 O     0.00000   -0.00950    1.20542
 30 O     0.00000   -0.00745   -1.65502
 31 Ti    0.00000   -0.03303    2.15010
 32 Ti   -0.00000    0.18305   -1.42767
 33 O    -0.91872   -0.01278    0.18165
 34 O     0.91872   -0.01278    0.18165
 35 O     0.00000   -0.01731   -0.93112
 36 O     0.00000   -0.07024    0.04599
 37 Ti   -0.00000    0.07683   -0.02008
 38 Ti   -0.00000    0.02773   -0.04162
 39 O     0.05172    0.02972   -0.01416
 40 O    -0.05172    0.02972   -0.01416
 41 O     0.00000   -0.05881    0.01863
 42 O    -0.00000    0.04162   -0.00780
 43 Ti   -0.00000    0.01704    0.03726
 44 Ti    0.00000   -0.52638    0.45797
 45 O    -0.06161   -0.09535   -0.10003
 46 O     0.06161   -0.09535   -0.10003
 47 O     0.00000   -0.00274    0.04182
 48 O    -0.00000    0.00538    2.17148
 49 Ti   -0.00000    0.02227   -3.42067
 50 Ti    0.00000   -0.00110    3.05147
 51 O    -2.42790   -0.00221   -0.96337
 52 O     2.42790   -0.00221   -0.96337
 53 O    -0.00000    0.01748    1.13092
 54 O     0.00000   -0.00029   -1.66017
 55 Ti   -0.00000    0.01284    2.12421
 56 Ti    0.00000   -0.19129   -1.32747
 57 O    -0.85183   -0.02517    0.08458
 58 O     0.85183   -0.02517    0.08458
 59 O    -0.00000    0.07853   -0.92539
 60 O    -0.00000    0.03499    0.07965
 61 Ti   -0.00000    0.07489   -0.05289
 62 Ti    0.00000   -0.02909   -0.02563
 63 O     0.01555    0.01189    0.06877
 64 O    -0.01555    0.01189    0.06877
 65 O    -0.00000    0.06276    0.01702
 66 O     0.00000   -0.02817    0.01532
 67 Ti    0.00000   -0.05883   -0.05309
 68 Ti   -0.00000    0.01752    0.00764
 69 O    -0.07253    0.05432    0.15036
 70 O     0.07253    0.05432    0.15036
 71 O     0.00000   -0.03105    0.06471
 72 N     0.00000   -0.52268    0.08598
 73 N    -0.00000    0.49485    0.00525
 74 O    -0.00000    0.44735   -0.47118

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.489799   25.392826    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.585074   25.261918    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.420878   23.754156    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:57  -3.06   +inf  -613.573745    3      1      
iter:   2  09:27:53  -3.70  -3.95  -613.578461    2      1      
iter:   3  09:29:48  -4.05  -3.98  -613.577237    2      1      
iter:   4  09:31:43  -4.21  -4.03  -613.577145    2      1      
iter:   5  09:33:38  -3.97  -4.00  -613.574925    3      1      
iter:   6  09:35:35  -4.69  -4.18  -613.575696    2      1      
iter:   7  09:37:34  -4.69  -4.35  -613.576245    2      1      
iter:   8  09:39:33  -4.04  -4.45  -613.576552    2      1      
iter:   9  09:41:29  -4.55  -4.41  -613.576699    2      1      
iter:  10  09:43:28  -4.86  -4.37  -613.576432    2      1      
iter:  11  09:45:29  -5.50  -4.38  -613.576153    2      1      
iter:  12  09:47:30  -5.86  -4.53  -613.575696    2      1      
iter:  13  09:49:31  -5.91  -4.50  -613.575834    2      1      
iter:  14  09:51:31  -5.90  -4.55  -613.575869    2      1      
iter:  15  09:53:36  -4.85  -4.49  -613.575862    2      1      
iter:  16  09:55:39  -5.40  -4.76  -613.576010    2      1      
iter:  17  09:57:42  -5.88  -4.85  -613.575855    2      1      
iter:  18  09:59:42  -6.30  -4.96  -613.576224    2      1      
iter:  19  10:01:46  -6.26  -5.00  -613.575877    2      1      
iter:  20  10:03:38  -6.14  -5.13  -613.575960    2      1      
iter:  21  10:05:24  -5.97  -5.25  -613.575956    2      1      
iter:  22  10:07:05  -7.16  -5.29  -613.575945    2      1      
iter:  23  10:08:45  -7.79  -5.39  -613.575957    1      1      

Converged after 23 iterations.

Dipole moment: (-53.294958, -60.304200, -0.503460) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.027423
Potential:     -815.261025
External:        +0.000000
XC:            -486.171064
Entropy (-ST):   -0.268146
Local:          +30.962783
--------------------------
Free energy:   -613.710030
Extrapolated:  -613.575957

Fermi level: -7.14617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50978    0.21652
  0   297     -7.40385    0.20652
  0   298     -6.90162    0.01773
  0   299     -6.77504    0.00530

  1   296     -7.46467    0.42679
  1   297     -7.44208    0.42253
  1   298     -6.94704    0.05339
  1   299     -6.79434    0.01280



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18763
  1 Ti    0.00000   -0.04635   -3.45731
  2 Ti    0.00000   -0.00326    3.04791
  3 O    -2.42626    0.00281   -0.96261
  4 O     2.42626    0.00281   -0.96261
  5 O    -0.00000    0.00138    1.28798
  6 O    -0.00000    0.01234   -1.66317
  7 Ti   -0.00000    0.01954    2.14372
  8 Ti   -0.00000    0.00279   -1.20852
  9 O    -0.86490    0.06643    0.13062
 10 O     0.86490    0.06643    0.13062
 11 O     0.00000   -0.01215   -1.02915
 12 O     0.00000   -0.08061    0.01962
 13 Ti    0.00000   -0.02051    0.00179
 14 Ti   -0.00000    0.03607   -0.10393
 15 O     0.10769   -0.02094   -0.01255
 16 O    -0.10769   -0.02094   -0.01255
 17 O     0.00000   -0.04960   -0.17733
 18 O     0.00000   -0.05245    0.16880
 19 Ti   -0.00000    0.03970    0.01066
 20 Ru   -0.00000    0.17560   -0.36600
 21 O    -0.04052    0.08937    0.14682
 22 O     0.04052    0.08937    0.14682
 23 O     0.00000   -0.05606   -0.06989
 24 O     0.00000   -0.00991    2.17575
 25 Ti   -0.00000    0.02296   -3.47136
 26 Ti   -0.00000    0.00442    3.04721
 27 O    -2.42404   -0.00038   -0.96113
 28 O     2.42404   -0.00038   -0.96113
 29 O     0.00000   -0.00950    1.20482
 30 O     0.00000   -0.00745   -1.65563
 31 Ti    0.00000   -0.03299    2.15060
 32 Ti   -0.00000    0.18306   -1.42668
 33 O    -0.91872   -0.01280    0.18144
 34 O     0.91872   -0.01280    0.18144
 35 O     0.00000   -0.01735   -0.93167
 36 O     0.00000   -0.07055    0.04508
 37 Ti   -0.00000    0.07855   -0.01983
 38 Ti   -0.00000    0.02834   -0.04053
 39 O     0.05189    0.02940   -0.01431
 40 O    -0.05189    0.02940   -0.01431
 41 O     0.00000   -0.05934    0.01635
 42 O    -0.00000    0.04110   -0.00854
 43 Ti   -0.00000    0.01913    0.03594
 44 Ti    0.00000   -0.48695    0.33738
 45 O    -0.05758   -0.10056   -0.09454
 46 O     0.05758   -0.10056   -0.09454
 47 O     0.00000   -0.00495    0.04238
 48 O    -0.00000    0.00539    2.17133
 49 Ti   -0.00000    0.02227   -3.41970
 50 Ti    0.00000   -0.00110    3.05210
 51 O    -2.42780   -0.00221   -0.96335
 52 O     2.42780   -0.00221   -0.96335
 53 O    -0.00000    0.01748    1.13033
 54 O     0.00000   -0.00029   -1.66078
 55 Ti   -0.00000    0.01283    2.12473
 56 Ti    0.00000   -0.19130   -1.32653
 57 O    -0.85182   -0.02517    0.08439
 58 O     0.85182   -0.02517    0.08439
 59 O    -0.00000    0.07856   -0.92594
 60 O    -0.00000    0.03512    0.07885
 61 Ti   -0.00000    0.07510   -0.05105
 62 Ti    0.00000   -0.02975   -0.02449
 63 O     0.01526    0.01187    0.06849
 64 O    -0.01526    0.01187    0.06849
 65 O    -0.00000    0.06361    0.01436
 66 O     0.00000   -0.02702    0.01421
 67 Ti    0.00000   -0.05941   -0.05315
 68 Ti   -0.00000    0.00668    0.01219
 69 O    -0.06979    0.06009    0.14337
 70 O     0.06979    0.06009    0.14337
 71 O     0.00000   -0.02906    0.06443
 72 N     0.00000   -0.24563    0.03428
 73 N    -0.00000    0.18942    0.03001
 74 O    -0.00000    0.35788   -0.33679

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.500300   25.393998    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.595551   25.257988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.429647   23.752611    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:16:12  -3.10   +inf  -613.581620    2      1      
iter:   2  10:18:11  -3.73  -3.98  -613.576787    2      1      
iter:   3  10:20:14  -4.06  -4.02  -613.578755    2      1      
iter:   4  10:22:17  -4.23  -4.11  -613.579330    2      1      
iter:   5  10:24:20  -4.21  -4.07  -613.578583    3      1      
iter:   6  10:26:19  -4.52  -4.26  -613.578831    2      1      
iter:   7  10:28:21  -4.39  -4.40  -613.578580    2      1      
iter:   8  10:30:18  -4.10  -4.54  -613.579295    2      1      
iter:   9  10:32:16  -5.17  -4.54  -613.578940    2      1      
iter:  10  10:34:14  -4.23  -4.62  -613.579394    2      1      
iter:  11  10:36:10  -4.84  -4.26  -613.577990    3      1      
iter:  12  10:38:10  -5.57  -4.43  -613.578324    2      1      
iter:  13  10:40:08  -5.59  -4.46  -613.578703    2      1      
iter:  14  10:42:05  -4.93  -4.42  -613.578567    2      1      
iter:  15  10:44:01  -4.89  -4.75  -613.578519    2      1      
iter:  16  10:45:58  -5.21  -4.89  -613.578653    2      1      
iter:  17  10:47:57  -5.62  -5.22  -613.578687    2      1      
iter:  18  10:49:54  -5.89  -5.34  -613.578685    2      1      
iter:  19  10:51:45  -6.09  -5.34  -613.578693    2      1      
iter:  20  10:53:29  -5.92  -5.32  -613.578668    1      1      
iter:  21  10:55:05  -6.41  -5.24  -613.578678    2      1      
iter:  22  10:56:37  -6.68  -5.21  -613.578651    2      1      
iter:  23  10:58:10  -7.23  -5.19  -613.578692    2      1      
iter:  24  10:59:37  -7.63  -5.25  -613.578664    2      1      

Converged after 24 iterations.

Dipole moment: (-53.294977, -60.104462, -0.501905) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.120729
Potential:     -815.328900
External:        +0.000000
XC:            -486.195373
Entropy (-ST):   -0.268646
Local:          +30.959203
--------------------------
Free energy:   -613.712987
Extrapolated:  -613.578664

Fermi level: -7.14499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50840    0.21650
  0   297     -7.40246    0.20649
  0   298     -6.90088    0.01780
  0   299     -6.77407    0.00531

  1   296     -7.46325    0.42674
  1   297     -7.44069    0.42249
  1   298     -6.94629    0.05359
  1   299     -6.79334    0.01282



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18706
  1 Ti    0.00000   -0.04634   -3.45701
  2 Ti    0.00000   -0.00326    3.04779
  3 O    -2.42608    0.00281   -0.96281
  4 O     2.42608    0.00281   -0.96281
  5 O    -0.00000    0.00138    1.28760
  6 O    -0.00000    0.01234   -1.66329
  7 Ti   -0.00000    0.01953    2.14415
  8 Ti   -0.00000    0.00280   -1.20787
  9 O    -0.86491    0.06643    0.13052
 10 O     0.86491    0.06643    0.13052
 11 O     0.00000   -0.01214   -1.02950
 12 O     0.00000   -0.08057    0.01918
 13 Ti    0.00000   -0.02167    0.00229
 14 Ti   -0.00000    0.03601   -0.10320
 15 O     0.10779   -0.02062   -0.01258
 16 O    -0.10779   -0.02062   -0.01258
 17 O     0.00000   -0.04950   -0.17635
 18 O     0.00000   -0.05248    0.16853
 19 Ti   -0.00000    0.03682    0.01107
 20 Ru   -0.00000    0.17333   -0.36872
 21 O    -0.04085    0.09169    0.14792
 22 O     0.04085    0.09169    0.14792
 23 O     0.00000   -0.05659   -0.06801
 24 O     0.00000   -0.00991    2.17516
 25 Ti   -0.00000    0.02296   -3.47105
 26 Ti   -0.00000    0.00442    3.04708
 27 O    -2.42386   -0.00037   -0.96134
 28 O     2.42386   -0.00037   -0.96134
 29 O     0.00000   -0.00950    1.20441
 30 O     0.00000   -0.00745   -1.65574
 31 Ti    0.00000   -0.03298    2.15103
 32 Ti   -0.00000    0.18305   -1.42598
 33 O    -0.91873   -0.01280    0.18135
 34 O     0.91873   -0.01280    0.18135
 35 O     0.00000   -0.01739   -0.93207
 36 O     0.00000   -0.07081    0.04431
 37 Ti   -0.00000    0.08004   -0.01941
 38 Ti   -0.00000    0.02878   -0.03926
 39 O     0.05200    0.02914   -0.01431
 40 O    -0.05200    0.02914   -0.01431
 41 O     0.00000   -0.05976    0.01436
 42 O    -0.00000    0.04068   -0.00885
 43 Ti   -0.00000    0.02081    0.03428
 44 Ti    0.00000   -0.45632    0.24862
 45 O    -0.05352   -0.10508   -0.08921
 46 O     0.05352   -0.10508   -0.08921
 47 O     0.00000   -0.00623    0.04334
 48 O    -0.00000    0.00539    2.17075
 49 Ti   -0.00000    0.02227   -3.41939
 50 Ti    0.00000   -0.00110    3.05197
 51 O    -2.42762   -0.00221   -0.96356
 52 O     2.42762   -0.00221   -0.96356
 53 O    -0.00000    0.01748    1.12993
 54 O     0.00000   -0.00030   -1.66089
 55 Ti   -0.00000    0.01284    2.12516
 56 Ti    0.00000   -0.19130   -1.32585
 57 O    -0.85183   -0.02517    0.08430
 58 O     0.85183   -0.02517    0.08430
 59 O    -0.00000    0.07859   -0.92635
 60 O    -0.00000    0.03522    0.07820
 61 Ti   -0.00000    0.07520   -0.04912
 62 Ti    0.00000   -0.03018   -0.02316
 63 O     0.01505    0.01182    0.06834
 64 O    -0.01505    0.01182    0.06834
 65 O    -0.00000    0.06425    0.01185
 66 O     0.00000   -0.02614    0.01357
 67 Ti    0.00000   -0.05948   -0.05243
 68 Ti    0.00000   -0.00209    0.01720
 69 O    -0.06753    0.06504    0.13803
 70 O     0.06753    0.06504    0.13803
 71 O     0.00000   -0.02714    0.06546
 72 N     0.00000   -0.13335    0.01722
 73 N    -0.00000    0.07693    0.03345
 74 O    -0.00000    0.39409   -0.23719

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.505223   25.395004    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.599655   25.255871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.430316   23.753437    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:04:07  -3.93   +inf  -613.579133    2      1      
iter:   2  11:06:06  -4.57  -4.49  -613.577660    2      1      
iter:   3  11:08:06  -4.91  -4.54  -613.578521    2      1      
iter:   4  11:10:03  -5.21  -4.65  -613.578313    2      1      
iter:   5  11:11:59  -5.02  -4.73  -613.578452    2      1      
iter:   6  11:13:55  -4.90  -4.93  -613.578384    2      1      
iter:   7  11:15:48  -5.72  -4.95  -613.578343    2      1      
iter:   8  11:17:41  -5.67  -5.11  -613.578224    2      1      
iter:   9  11:19:39  -5.83  -5.09  -613.578419    2      1      
iter:  10  11:21:35  -6.19  -5.11  -613.578442    2      1      
iter:  11  11:23:31  -6.49  -5.06  -613.578512    2      1      
iter:  12  11:25:27  -5.88  -5.11  -613.578297    2      1      
iter:  13  11:27:26  -6.36  -5.18  -613.578368    2      1      
iter:  14  11:29:25  -6.08  -5.33  -613.578359    2      1      
iter:  15  11:31:26  -6.27  -5.19  -613.578372    2      1      
iter:  16  11:33:27  -7.40  -5.34  -613.578398    2      1      

Converged after 16 iterations.

Dipole moment: (-53.294957, -60.012446, -0.502466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.119552
Potential:     -815.325999
External:        +0.000000
XC:            -486.196735
Entropy (-ST):   -0.268510
Local:          +30.959038
--------------------------
Free energy:   -613.712653
Extrapolated:  -613.578398

Fermi level: -7.14517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50877    0.21652
  0   297     -7.40282    0.20652
  0   298     -6.90100    0.01779
  0   299     -6.77419    0.00531

  1   296     -7.46360    0.42677
  1   297     -7.44106    0.42253
  1   298     -6.94641    0.05356
  1   299     -6.79346    0.01281



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18751
  1 Ti    0.00000   -0.04634   -3.45682
  2 Ti    0.00000   -0.00326    3.04822
  3 O    -2.42616    0.00281   -0.96268
  4 O     2.42616    0.00281   -0.96268
  5 O    -0.00000    0.00138    1.28763
  6 O    -0.00000    0.01234   -1.66336
  7 Ti   -0.00000    0.01954    2.14422
  8 Ti   -0.00000    0.00280   -1.20773
  9 O    -0.86491    0.06643    0.13054
 10 O     0.86491    0.06643    0.13054
 11 O     0.00000   -0.01214   -1.02946
 12 O     0.00000   -0.08060    0.01917
 13 Ti    0.00000   -0.02155    0.00231
 14 Ti   -0.00000    0.03605   -0.10333
 15 O     0.10775   -0.02065   -0.01259
 16 O    -0.10775   -0.02065   -0.01259
 17 O     0.00000   -0.04929   -0.17636
 18 O     0.00000   -0.05243    0.16881
 19 Ti   -0.00000    0.03724    0.01008
 20 Ru   -0.00000    0.17359   -0.37053
 21 O    -0.04046    0.09159    0.14742
 22 O     0.04046    0.09159    0.14742
 23 O     0.00000   -0.05635   -0.06951
 24 O     0.00000   -0.00991    2.17563
 25 Ti   -0.00000    0.02296   -3.47087
 26 Ti   -0.00000    0.00442    3.04752
 27 O    -2.42393   -0.00037   -0.96120
 28 O     2.42393   -0.00037   -0.96120
 29 O     0.00000   -0.00950    1.20445
 30 O     0.00000   -0.00745   -1.65582
 31 Ti    0.00000   -0.03298    2.15110
 32 Ti   -0.00000    0.18305   -1.42583
 33 O    -0.91873   -0.01281    0.18137
 34 O     0.91873   -0.01281    0.18137
 35 O     0.00000   -0.01739   -0.93205
 36 O     0.00000   -0.07080    0.04438
 37 Ti   -0.00000    0.07984   -0.01931
 38 Ti   -0.00000    0.02872   -0.03930
 39 O     0.05195    0.02915   -0.01432
 40 O    -0.05195    0.02915   -0.01432
 41 O     0.00000   -0.05962    0.01506
 42 O    -0.00000    0.04064   -0.00895
 43 Ti   -0.00000    0.02072    0.03398
 44 Ti    0.00000   -0.45897    0.28371
 45 O    -0.05439   -0.10400   -0.08887
 46 O     0.05439   -0.10400   -0.08887
 47 O     0.00000   -0.00651    0.04219
 48 O    -0.00000    0.00538    2.17121
 49 Ti   -0.00000    0.02227   -3.41920
 50 Ti    0.00000   -0.00110    3.05240
 51 O    -2.42770   -0.00221   -0.96343
 52 O     2.42770   -0.00221   -0.96343
 53 O    -0.00000    0.01748    1.12998
 54 O     0.00000   -0.00029   -1.66097
 55 Ti   -0.00000    0.01283    2.12524
 56 Ti    0.00000   -0.19131   -1.32570
 57 O    -0.85183   -0.02517    0.08432
 58 O     0.85183   -0.02517    0.08432
 59 O    -0.00000    0.07859   -0.92631
 60 O    -0.00000    0.03522    0.07825
 61 Ti   -0.00000    0.07519   -0.04918
 62 Ti    0.00000   -0.03017   -0.02328
 63 O     0.01507    0.01184    0.06835
 64 O    -0.01507    0.01184    0.06835
 65 O    -0.00000    0.06413    0.01220
 66 O     0.00000   -0.02629    0.01365
 67 Ti    0.00000   -0.05947   -0.05323
 68 Ti    0.00000   -0.00185    0.01570
 69 O    -0.06833    0.06372    0.13692
 70 O     0.06833    0.06372    0.13692
 71 O     0.00000   -0.02714    0.06385
 72 N     0.00000   -0.19802   -0.01148
 73 N    -0.00000    0.14009    0.03940
 74 O    -0.00000    0.41382   -0.28334

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.511638   25.395710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.605916   25.253296    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.431458   23.754467    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:29  -3.64   +inf  -613.572330    2      1      
iter:   2  12:01:26  -4.25  -3.93  -613.583254    3      1      
iter:   3  12:03:24  -4.61  -4.02  -613.578591    3      1      
iter:   4  12:05:22  -4.87  -4.33  -613.578583    2      1      
iter:   5  12:07:19  -5.07  -4.33  -613.577524    2      1      
iter:   6  12:09:16  -4.83  -4.41  -613.578943    2      1      
iter:   7  12:11:14  -3.59  -4.36  -613.578906    3      1      
iter:   8  12:13:16  -3.97  -4.06  -613.579623    2      1      
iter:   9  12:15:17  -3.67  -4.01  -613.577782    2      1      
iter:  10  12:17:15  -3.51  -4.31  -613.577870    2      1      
iter:  11  12:19:17  -4.84  -4.51  -613.578370    2      1      
iter:  12  12:21:17  -4.57  -4.55  -613.577891    2      1      
iter:  13  12:23:09  -3.85  -4.68  -613.578477    2      1      
iter:  14  12:24:57  -4.41  -4.64  -613.578155    2      1      
iter:  15  12:26:45  -4.95  -4.70  -613.578049    2      1      
iter:  16  12:28:31  -4.94  -5.04  -613.578050    2      1      
iter:  17  12:30:18  -4.94  -5.06  -613.578023    2      1      
iter:  18  12:32:06  -6.03  -4.97  -613.578050    2      1      
iter:  19  12:33:48  -6.78  -5.00  -613.578038    2      1      
iter:  20  12:35:30  -5.59  -5.06  -613.578075    2      1      
iter:  21  12:37:12  -6.33  -5.47  -613.577997    2      1      
iter:  22  12:38:50  -7.19  -5.43  -613.578034    2      1      
iter:  23  12:40:25  -8.01  -5.46  -613.578030    2      1      

Converged after 23 iterations.

Dipole moment: (-53.294962, -59.893802, -0.503226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.000141
Potential:     -815.229405
External:        +0.000000
XC:            -486.172475
Entropy (-ST):   -0.268628
Local:          +30.958023
--------------------------
Free energy:   -613.712344
Extrapolated:  -613.578030

Fermi level: -7.14609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50955    0.21651
  0   297     -7.40361    0.20650
  0   298     -6.90196    0.01779
  0   299     -6.77514    0.00531

  1   296     -7.46441    0.42675
  1   297     -7.44184    0.42250
  1   298     -6.94738    0.05358
  1   299     -6.79442    0.01282



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18733
  1 Ti    0.00000   -0.04634   -3.45709
  2 Ti    0.00000   -0.00326    3.04795
  3 O    -2.42617    0.00281   -0.96269
  4 O     2.42617    0.00281   -0.96269
  5 O    -0.00000    0.00138    1.28780
  6 O    -0.00000    0.01233   -1.66324
  7 Ti   -0.00000    0.01953    2.14410
  8 Ti   -0.00000    0.00281   -1.20786
  9 O    -0.86489    0.06644    0.13054
 10 O     0.86489    0.06644    0.13054
 11 O     0.00000   -0.01214   -1.02942
 12 O     0.00000   -0.08057    0.01916
 13 Ti    0.00000   -0.02146    0.00222
 14 Ti   -0.00000    0.03608   -0.10353
 15 O     0.10773   -0.02068   -0.01264
 16 O    -0.10773   -0.02068   -0.01264
 17 O     0.00000   -0.04922   -0.17664
 18 O     0.00000   -0.05233    0.16880
 19 Ti   -0.00000    0.03739    0.01057
 20 Ru   -0.00000    0.17195   -0.36890
 21 O    -0.04065    0.09130    0.14712
 22 O     0.04065    0.09130    0.14712
 23 O     0.00000   -0.05628   -0.06906
 24 O     0.00000   -0.00991    2.17544
 25 Ti   -0.00000    0.02296   -3.47113
 26 Ti   -0.00000    0.00442    3.04726
 27 O    -2.42394   -0.00038   -0.96122
 28 O     2.42394   -0.00038   -0.96122
 29 O     0.00000   -0.00950    1.20462
 30 O     0.00000   -0.00745   -1.65570
 31 Ti    0.00000   -0.03297    2.15099
 32 Ti   -0.00000    0.18306   -1.42599
 33 O    -0.91871   -0.01281    0.18137
 34 O     0.91871   -0.01281    0.18137
 35 O     0.00000   -0.01738   -0.93198
 36 O     0.00000   -0.07077    0.04450
 37 Ti   -0.00000    0.07968   -0.01947
 38 Ti   -0.00000    0.02860   -0.03952
 39 O     0.05195    0.02921   -0.01437
 40 O    -0.05195    0.02921   -0.01437
 41 O     0.00000   -0.05959    0.01503
 42 O    -0.00000    0.04066   -0.00901
 43 Ti   -0.00000    0.02053    0.03422
 44 Ti    0.00000   -0.45926    0.32417
 45 O    -0.05517   -0.10210   -0.08822
 46 O     0.05517   -0.10210   -0.08822
 47 O     0.00000   -0.00662    0.04216
 48 O    -0.00000    0.00539    2.17102
 49 Ti   -0.00000    0.02227   -3.41946
 50 Ti    0.00000   -0.00110    3.05214
 51 O    -2.42770   -0.00221   -0.96344
 52 O     2.42770   -0.00221   -0.96344
 53 O    -0.00000    0.01749    1.13014
 54 O     0.00000   -0.00029   -1.66085
 55 Ti   -0.00000    0.01283    2.12512
 56 Ti    0.00000   -0.19132   -1.32584
 57 O    -0.85182   -0.02517    0.08431
 58 O     0.85182   -0.02517    0.08431
 59 O    -0.00000    0.07859   -0.92626
 60 O    -0.00000    0.03519    0.07830
 61 Ti   -0.00000    0.07524   -0.04968
 62 Ti    0.00000   -0.03007   -0.02354
 63 O     0.01513    0.01183    0.06827
 64 O    -0.01513    0.01183    0.06827
 65 O    -0.00000    0.06410    0.01234
 66 O     0.00000   -0.02642    0.01363
 67 Ti    0.00000   -0.05955   -0.05298
 68 Ti    0.00000   -0.00031    0.01562
 69 O    -0.06893    0.06227    0.13627
 70 O     0.06893    0.06227    0.13627
 71 O     0.00000   -0.02724    0.06401
 72 N     0.00000   -0.14738    0.01793
 73 N    -0.00000    0.10841    0.03222
 74 O    -0.00000    0.42092   -0.32831

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.521251   25.397201    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.615738   25.249577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.433931   23.755202    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:54:58  -3.24   +inf  -613.572594    3      1      
iter:   2  12:56:54  -3.82  -3.85  -613.583839    3      1      
iter:   3  12:58:50  -4.16  -3.91  -613.579547    3      1      
iter:   4  13:00:46  -4.29  -4.11  -613.579779    2      1      
iter:   5  13:02:41  -4.54  -4.05  -613.577898    3      1      
iter:   6  13:04:38  -4.20  -4.27  -613.578912    2      1      
iter:   7  13:06:35  -4.11  -4.47  -613.578169    2      1      
iter:   8  13:08:35  -4.69  -4.53  -613.578506    2      1      
iter:   9  13:10:34  -5.57  -4.58  -613.578231    2      1      
iter:  10  13:12:32  -5.85  -4.66  -613.578287    2      1      
iter:  11  13:14:26  -5.52  -4.83  -613.578372    2      1      
iter:  12  13:16:18  -6.00  -4.86  -613.578412    2      1      
iter:  13  13:18:11  -6.25  -4.85  -613.578080    2      1      
iter:  14  13:19:56  -5.94  -4.92  -613.578522    2      1      
iter:  15  13:21:40  -6.72  -5.07  -613.578199    2      1      
iter:  16  13:23:18  -7.24  -5.17  -613.578218    2      1      
iter:  17  13:24:57  -6.31  -5.23  -613.578272    2      1      
iter:  18  13:26:36  -6.81  -5.37  -613.578297    2      1      
iter:  19  13:28:13  -7.38  -5.47  -613.578305    2      1      
iter:  20  13:29:48  -7.74  -5.51  -613.578255    2      1      

Converged after 20 iterations.

Dipole moment: (-53.294971, -59.720485, -0.503821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.812431
Potential:     -815.075036
External:        +0.000000
XC:            -486.136270
Entropy (-ST):   -0.268718
Local:          +30.954980
--------------------------
Free energy:   -613.712614
Extrapolated:  -613.578255

Fermi level: -7.14671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51014    0.21651
  0   297     -7.40420    0.20649
  0   298     -6.90264    0.01780
  0   299     -6.77577    0.00531

  1   296     -7.46498    0.42675
  1   297     -7.44244    0.42249
  1   298     -6.94806    0.05361
  1   299     -6.79505    0.01282



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18728
  1 Ti    0.00000   -0.04634   -3.45686
  2 Ti    0.00000   -0.00326    3.04797
  3 O    -2.42618    0.00281   -0.96271
  4 O     2.42618    0.00281   -0.96271
  5 O    -0.00000    0.00138    1.28769
  6 O    -0.00000    0.01234   -1.66333
  7 Ti   -0.00000    0.01952    2.14407
  8 Ti   -0.00000    0.00280   -1.20795
  9 O    -0.86489    0.06644    0.13052
 10 O     0.86489    0.06644    0.13052
 11 O     0.00000   -0.01214   -1.02945
 12 O     0.00000   -0.08054    0.01916
 13 Ti    0.00000   -0.02158    0.00225
 14 Ti   -0.00000    0.03602   -0.10351
 15 O     0.10774   -0.02063   -0.01265
 16 O    -0.10774   -0.02063   -0.01265
 17 O     0.00000   -0.04913   -0.17650
 18 O     0.00000   -0.05223    0.16880
 19 Ti   -0.00000    0.03678    0.01083
 20 Ru   -0.00000    0.17009   -0.36833
 21 O    -0.04086    0.09155    0.14715
 22 O     0.04086    0.09155    0.14715
 23 O     0.00000   -0.05616   -0.06891
 24 O     0.00000   -0.00991    2.17538
 25 Ti   -0.00000    0.02296   -3.47091
 26 Ti   -0.00000    0.00442    3.04727
 27 O    -2.42395   -0.00037   -0.96124
 28 O     2.42395   -0.00037   -0.96124
 29 O     0.00000   -0.00950    1.20450
 30 O     0.00000   -0.00745   -1.65579
 31 Ti    0.00000   -0.03297    2.15095
 32 Ti   -0.00000    0.18307   -1.42604
 33 O    -0.91871   -0.01281    0.18135
 34 O     0.91871   -0.01281    0.18135
 35 O     0.00000   -0.01738   -0.93203
 36 O     0.00000   -0.07081    0.04447
 37 Ti   -0.00000    0.07971   -0.01960
 38 Ti   -0.00000    0.02869   -0.03949
 39 O     0.05198    0.02918   -0.01438
 40 O    -0.05198    0.02918   -0.01438
 41 O     0.00000   -0.05961    0.01471
 42 O    -0.00000    0.04052   -0.00912
 43 Ti   -0.00000    0.02049    0.03408
 44 Ti    0.00000   -0.45412    0.34186
 45 O    -0.05513   -0.10147   -0.08597
 46 O     0.05513   -0.10147   -0.08597
 47 O     0.00000   -0.00691    0.04192
 48 O    -0.00000    0.00539    2.17097
 49 Ti   -0.00000    0.02227   -3.41923
 50 Ti    0.00000   -0.00110    3.05216
 51 O    -2.42772   -0.00221   -0.96346
 52 O     2.42772   -0.00221   -0.96346
 53 O    -0.00000    0.01748    1.13002
 54 O     0.00000   -0.00029   -1.66094
 55 Ti   -0.00000    0.01283    2.12510
 56 Ti    0.00000   -0.19132   -1.32589
 57 O    -0.85182   -0.02517    0.08429
 58 O     0.85182   -0.02517    0.08429
 59 O    -0.00000    0.07859   -0.92631
 60 O    -0.00000    0.03521    0.07827
 61 Ti   -0.00000    0.07540   -0.04979
 62 Ti    0.00000   -0.03011   -0.02343
 63 O     0.01512    0.01181    0.06826
 64 O    -0.01512    0.01181    0.06826
 65 O    -0.00000    0.06423    0.01206
 66 O     0.00000   -0.02627    0.01356
 67 Ti    0.00000   -0.05928   -0.05259
 68 Ti    0.00000   -0.00092    0.01680
 69 O    -0.06944    0.06178    0.13500
 70 O     0.06944    0.06178    0.13500
 71 O     0.00000   -0.02712    0.06380
 72 N     0.00000   -0.03930    0.03153
 73 N    -0.00000    0.06810    0.07735
 74 O    -0.00000    0.42396   -0.35450

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.534236   25.399468    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.628367   25.246246    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.437168   23.755532    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:19  -3.04   +inf  -613.577721    2      1      
iter:   2  13:36:17  -3.66  -4.13  -613.582038    2      1      
iter:   3  13:38:18  -3.99  -4.15  -613.581140    2      1      
iter:   4  13:40:18  -4.11  -4.20  -613.580523    2      1      
iter:   5  13:42:18  -3.55  -4.19  -613.579577    2      1      
iter:   6  13:44:15  -4.08  -4.37  -613.579972    2      1      
iter:   7  13:46:10  -4.80  -4.41  -613.580419    2      1      
iter:   8  13:48:04  -5.23  -4.52  -613.579933    2      1      
iter:   9  13:50:01  -4.93  -4.74  -613.580274    2      1      
iter:  10  13:51:58  -5.63  -4.70  -613.579744    2      1      
iter:  11  13:53:55  -6.09  -4.72  -613.579747    2      1      
iter:  12  13:55:54  -5.00  -4.76  -613.579902    2      1      
iter:  13  13:57:51  -5.85  -4.77  -613.580119    2      1      
iter:  14  13:59:51  -5.10  -4.89  -613.579959    2      1      
iter:  15  14:01:50  -5.82  -5.18  -613.579990    2      1      
iter:  16  14:03:47  -5.34  -5.25  -613.580005    2      1      
iter:  17  14:05:40  -5.94  -4.93  -613.579987    2      1      
iter:  18  14:07:30  -6.73  -4.90  -613.579930    2      1      
iter:  19  14:09:21  -7.00  -4.92  -613.579941    2      1      
iter:  20  14:11:12  -5.79  -4.99  -613.579872    2      1      
iter:  21  14:12:54  -6.48  -5.29  -613.580013    2      1      
iter:  22  14:14:32  -5.89  -5.41  -613.579991    2      1      
iter:  23  14:16:06  -6.12  -5.63  -613.580000    2      1      
iter:  24  14:17:36  -7.05  -5.60  -613.579995    2      1      
iter:  25  14:19:06  -6.64  -5.65  -613.579991    2      1      
iter:  26  14:20:36  -6.14  -5.59  -613.579996    2      1      
iter:  27  14:22:05  -7.07  -5.46  -613.579995    2      1      
iter:  28  14:23:35  -7.31  -5.48  -613.579987    2      1      
iter:  29  14:25:05  -6.97  -5.70  -613.579997    2      1      
iter:  30  14:26:35  -6.71  -6.01  -613.579973    2      1      
iter:  31  14:28:05  -7.93  -6.00  -613.580000    1      1      

Converged after 31 iterations.

Dipole moment: (-53.294961, -59.495705, -0.504108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.754586
Potential:     -815.024320
External:        +0.000000
XC:            -486.124681
Entropy (-ST):   -0.268808
Local:          +30.948820
--------------------------
Free energy:   -613.714404
Extrapolated:  -613.580000

Fermi level: -7.14690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51035    0.21651
  0   297     -7.40440    0.20650
  0   298     -6.90293    0.01782
  0   299     -6.77599    0.00531

  1   296     -7.46518    0.42675
  1   297     -7.44265    0.42250
  1   298     -6.94835    0.05366
  1   299     -6.79526    0.01282



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18733
  1 Ti    0.00000   -0.04634   -3.45678
  2 Ti    0.00000   -0.00326    3.04810
  3 O    -2.42609    0.00281   -0.96271
  4 O     2.42609    0.00281   -0.96271
  5 O    -0.00000    0.00138    1.28757
  6 O    -0.00000    0.01234   -1.66338
  7 Ti   -0.00000    0.01952    2.14418
  8 Ti   -0.00000    0.00280   -1.20772
  9 O    -0.86491    0.06644    0.13049
 10 O     0.86491    0.06644    0.13049
 11 O     0.00000   -0.01214   -1.02951
 12 O     0.00000   -0.08055    0.01908
 13 Ti    0.00000   -0.02175    0.00240
 14 Ti   -0.00000    0.03600   -0.10345
 15 O     0.10772   -0.02058   -0.01262
 16 O    -0.10772   -0.02058   -0.01262
 17 O     0.00000   -0.04900   -0.17649
 18 O     0.00000   -0.05233    0.16880
 19 Ti   -0.00000    0.03621    0.01094
 20 Ru   -0.00000    0.16892   -0.37041
 21 O    -0.04086    0.09217    0.14752
 22 O     0.04086    0.09217    0.14752
 23 O     0.00000   -0.05582   -0.06874
 24 O     0.00000   -0.00991    2.17545
 25 Ti   -0.00000    0.02296   -3.47083
 26 Ti   -0.00000    0.00442    3.04740
 27 O    -2.42386   -0.00037   -0.96123
 28 O     2.42386   -0.00037   -0.96123
 29 O     0.00000   -0.00950    1.20438
 30 O     0.00000   -0.00745   -1.65584
 31 Ti    0.00000   -0.03296    2.15107
 32 Ti   -0.00000    0.18307   -1.42579
 33 O    -0.91873   -0.01280    0.18132
 34 O     0.91873   -0.01280    0.18132
 35 O     0.00000   -0.01739   -0.93210
 36 O     0.00000   -0.07082    0.04427
 37 Ti   -0.00000    0.07996   -0.01941
 38 Ti   -0.00000    0.02882   -0.03918
 39 O     0.05196    0.02911   -0.01435
 40 O    -0.05196    0.02911   -0.01435
 41 O     0.00000   -0.05964    0.01466
 42 O    -0.00000    0.04052   -0.00917
 43 Ti   -0.00000    0.02130    0.03396
 44 Ti    0.00000   -0.44483    0.34236
 45 O    -0.05488   -0.10133   -0.08340
 46 O     0.05488   -0.10133   -0.08340
 47 O     0.00000   -0.00762    0.04210
 48 O    -0.00000    0.00539    2.17103
 49 Ti   -0.00000    0.02227   -3.41916
 50 Ti    0.00000   -0.00110    3.05228
 51 O    -2.42763   -0.00221   -0.96345
 52 O     2.42763   -0.00221   -0.96345
 53 O    -0.00000    0.01748    1.12990
 54 O     0.00000   -0.00029   -1.66099
 55 Ti   -0.00000    0.01283    2.12522
 56 Ti    0.00000   -0.19132   -1.32565
 57 O    -0.85184   -0.02517    0.08427
 58 O     0.85184   -0.02517    0.08427
 59 O    -0.00000    0.07860   -0.92637
 60 O    -0.00000    0.03517    0.07812
 61 Ti   -0.00000    0.07541   -0.04923
 62 Ti    0.00000   -0.03025   -0.02319
 63 O     0.01504    0.01182    0.06827
 64 O    -0.01504    0.01182    0.06827
 65 O    -0.00000    0.06431    0.01168
 66 O     0.00000   -0.02609    0.01342
 67 Ti    0.00000   -0.05962   -0.05222
 68 Ti    0.00000   -0.00297    0.01791
 69 O    -0.06972    0.06167    0.13344
 70 O     0.06972    0.06167    0.13344
 71 O     0.00000   -0.02680    0.06354
 72 N     0.00000   -0.00839    0.00229
 73 N    -0.00000    0.07561    0.07806
 74 O    -0.00000    0.40602   -0.36571

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.540489   25.400057    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.635066   25.245446    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.438140   23.755016    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:32:46  -3.66   +inf  -613.578321    3      1      
iter:   2  14:34:45  -4.31  -4.21  -613.582816    2      1      
iter:   3  14:36:42  -4.66  -4.26  -613.581178    2      1      
iter:   4  14:38:39  -4.78  -4.42  -613.581139    2      1      
iter:   5  14:40:36  -4.71  -4.37  -613.580123    3      1      
iter:   6  14:42:31  -4.55  -4.47  -613.580554    2      1      
iter:   7  14:44:25  -4.65  -4.71  -613.580656    2      1      
iter:   8  14:46:18  -5.27  -4.80  -613.580941    2      1      
iter:   9  14:48:12  -5.77  -4.83  -613.580621    2      1      
iter:  10  14:50:07  -5.04  -4.80  -613.580799    2      1      
iter:  11  14:52:02  -4.63  -4.78  -613.580587    2      1      
iter:  12  14:53:59  -5.74  -4.55  -613.581008    2      1      
iter:  13  14:55:56  -5.77  -4.58  -613.580939    2      1      
iter:  14  14:57:49  -4.99  -4.55  -613.580867    2      1      
iter:  15  14:59:34  -5.43  -4.49  -613.580688    2      1      
iter:  16  15:01:16  -4.37  -4.61  -613.580609    2      1      
iter:  17  15:03:02  -4.66  -4.86  -613.580675    2      1      
iter:  18  15:04:37  -5.84  -4.92  -613.580672    2      1      
iter:  19  15:05:51  -5.75  -5.11  -613.580665    2      1      
iter:  20  15:07:06  -6.59  -5.14  -613.580673    2      1      
iter:  21  15:08:21  -5.35  -5.25  -613.580670    2      1      
iter:  22  15:09:41  -6.34  -5.22  -613.580682    2      1      
iter:  23  15:11:15  -5.35  -5.32  -613.580645    2      1      
iter:  24  15:12:56  -6.16  -5.14  -613.580708    2      1      
iter:  25  15:14:36  -6.35  -5.21  -613.580667    2      1      
iter:  26  15:16:17  -5.62  -5.43  -613.580675    2      1      
iter:  27  15:17:57  -6.76  -5.80  -613.580664    2      1      
iter:  28  15:19:37  -7.43  -6.03  -613.580672    1      1      

Converged after 28 iterations.

Dipole moment: (-53.294953, -59.390446, -0.503659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.706808
Potential:     -814.983387
External:        +0.000000
XC:            -486.115404
Entropy (-ST):   -0.268883
Local:          +30.945752
--------------------------
Free energy:   -613.715114
Extrapolated:  -613.580672

Fermi level: -7.14653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50994    0.21650
  0   297     -7.40399    0.20649
  0   298     -6.90263    0.01783
  0   299     -6.77566    0.00532

  1   296     -7.46477    0.42674
  1   297     -7.44224    0.42249
  1   298     -6.94805    0.05369
  1   299     -6.79493    0.01283



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18722
  1 Ti    0.00000   -0.04634   -3.45686
  2 Ti    0.00000   -0.00326    3.04800
  3 O    -2.42607    0.00281   -0.96276
  4 O     2.42607    0.00281   -0.96276
  5 O    -0.00000    0.00138    1.28750
  6 O    -0.00000    0.01234   -1.66334
  7 Ti   -0.00000    0.01954    2.14428
  8 Ti   -0.00000    0.00281   -1.20762
  9 O    -0.86490    0.06645    0.13051
 10 O     0.86490    0.06645    0.13051
 11 O     0.00000   -0.01213   -1.02953
 12 O     0.00000   -0.08055    0.01906
 13 Ti    0.00000   -0.02190    0.00249
 14 Ti   -0.00000    0.03602   -0.10342
 15 O     0.10774   -0.02050   -0.01263
 16 O    -0.10774   -0.02050   -0.01263
 17 O     0.00000   -0.04899   -0.17622
 18 O     0.00000   -0.05230    0.16875
 19 Ti   -0.00000    0.03584    0.01091
 20 Ru   -0.00000    0.16877   -0.37121
 21 O    -0.04090    0.09255    0.14737
 22 O     0.04090    0.09255    0.14737
 23 O     0.00000   -0.05580   -0.06878
 24 O     0.00000   -0.00991    2.17533
 25 Ti   -0.00000    0.02296   -3.47091
 26 Ti   -0.00000    0.00441    3.04729
 27 O    -2.42385   -0.00037   -0.96129
 28 O     2.42385   -0.00037   -0.96129
 29 O     0.00000   -0.00950    1.20429
 30 O     0.00000   -0.00745   -1.65580
 31 Ti    0.00000   -0.03299    2.15118
 32 Ti   -0.00000    0.18304   -1.42569
 33 O    -0.91872   -0.01282    0.18134
 34 O     0.91872   -0.01282    0.18134
 35 O     0.00000   -0.01741   -0.93213
 36 O     0.00000   -0.07087    0.04416
 37 Ti   -0.00000    0.08021   -0.01930
 38 Ti   -0.00000    0.02888   -0.03901
 39 O     0.05197    0.02906   -0.01434
 40 O    -0.05197    0.02906   -0.01434
 41 O     0.00000   -0.05976    0.01422
 42 O    -0.00000    0.04044   -0.00927
 43 Ti   -0.00000    0.02136    0.03347
 44 Ti    0.00000   -0.44032    0.31977
 45 O    -0.05410   -0.10235   -0.08322
 46 O     0.05410   -0.10235   -0.08322
 47 O     0.00000   -0.00787    0.04218
 48 O    -0.00000    0.00539    2.17091
 49 Ti   -0.00000    0.02227   -3.41924
 50 Ti    0.00000   -0.00109    3.05218
 51 O    -2.42761   -0.00221   -0.96351
 52 O     2.42761   -0.00221   -0.96351
 53 O    -0.00000    0.01749    1.12982
 54 O     0.00000   -0.00029   -1.66095
 55 Ti   -0.00000    0.01283    2.12532
 56 Ti    0.00000   -0.19130   -1.32556
 57 O    -0.85183   -0.02517    0.08428
 58 O     0.85183   -0.02517    0.08428
 59 O    -0.00000    0.07861   -0.92641
 60 O    -0.00000    0.03521    0.07803
 61 Ti   -0.00000    0.07537   -0.04893
 62 Ti    0.00000   -0.03035   -0.02303
 63 O     0.01496    0.01181    0.06824
 64 O    -0.01496    0.01181    0.06824
 65 O    -0.00000    0.06445    0.01125
 66 O     0.00000   -0.02597    0.01329
 67 Ti    0.00000   -0.05944   -0.05240
 68 Ti    0.00000   -0.00427    0.01840
 69 O    -0.06896    0.06283    0.13266
 70 O     0.06896    0.06283    0.13266
 71 O     0.00000   -0.02654    0.06336
 72 N    -0.00000    0.05141   -0.02770
 73 N     0.00000   -0.05494    0.09353
 74 O    -0.00000    0.39858   -0.34381

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.550880   25.400177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.644434   25.244880    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.437363   23.754187    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:24:08  -3.29   +inf  -613.586783    3      1      
iter:   2  15:26:07  -3.92  -3.85  -613.576553    3      1      
iter:   3  15:28:03  -4.28  -3.94  -613.580609    3      1      
iter:   4  15:29:58  -4.48  -4.14  -613.580795    2      1      
iter:   5  15:31:56  -4.88  -4.10  -613.580457    3      1      
iter:   6  15:33:52  -4.75  -4.28  -613.581370    3      1      
iter:   7  15:35:46  -4.38  -4.33  -613.580496    2      1      
iter:   8  15:37:39  -4.59  -4.46  -613.580685    2      1      
iter:   9  15:39:32  -5.43  -4.53  -613.580327    2      1      
iter:  10  15:41:25  -5.18  -4.79  -613.580247    2      1      
iter:  11  15:43:18  -5.42  -4.85  -613.580222    2      1      
iter:  12  15:45:11  -5.92  -4.91  -613.580375    2      1      
iter:  13  15:47:05  -6.07  -4.93  -613.580056    2      1      
iter:  14  15:48:58  -5.67  -4.82  -613.580225    2      1      
iter:  15  15:50:52  -5.78  -5.00  -613.580503    2      1      
iter:  16  15:52:48  -6.49  -4.82  -613.580520    2      1      
iter:  17  15:54:44  -6.61  -5.22  -613.580337    2      1      
iter:  18  15:56:36  -7.05  -5.45  -613.580392    2      1      
iter:  19  15:58:28  -7.69  -5.61  -613.580368    2      1      

Converged after 19 iterations.

Dipole moment: (-53.294960, -59.220607, -0.502772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.924963
Potential:     -815.153827
External:        +0.000000
XC:            -486.160331
Entropy (-ST):   -0.268840
Local:          +30.943247
--------------------------
Free energy:   -613.714788
Extrapolated:  -613.580368

Fermi level: -7.14564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50911    0.21651
  0   297     -7.40315    0.20650
  0   298     -6.90172    0.01783
  0   299     -6.77478    0.00532

  1   296     -7.46390    0.42674
  1   297     -7.44141    0.42250
  1   298     -6.94714    0.05368
  1   299     -6.79404    0.01283



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18727
  1 Ti    0.00000   -0.04633   -3.45649
  2 Ti    0.00000   -0.00326    3.04829
  3 O    -2.42605    0.00281   -0.96272
  4 O     2.42605    0.00281   -0.96272
  5 O    -0.00000    0.00137    1.28735
  6 O    -0.00000    0.01234   -1.66354
  7 Ti   -0.00000    0.01952    2.14429
  8 Ti   -0.00000    0.00281   -1.20757
  9 O    -0.86491    0.06644    0.13041
 10 O     0.86491    0.06644    0.13041
 11 O     0.00000   -0.01214   -1.02961
 12 O     0.00000   -0.08058    0.01894
 13 Ti    0.00000   -0.02220    0.00230
 14 Ti   -0.00000    0.03606   -0.10342
 15 O     0.10774   -0.02052   -0.01268
 16 O    -0.10774   -0.02052   -0.01268
 17 O     0.00000   -0.04889   -0.17613
 18 O     0.00000   -0.05229    0.16886
 19 Ti   -0.00000    0.03573    0.01092
 20 Ru   -0.00000    0.16969   -0.37188
 21 O    -0.04096    0.09277    0.14827
 22 O     0.04096    0.09277    0.14827
 23 O     0.00000   -0.05606   -0.06803
 24 O     0.00000   -0.00991    2.17539
 25 Ti   -0.00000    0.02296   -3.47054
 26 Ti   -0.00000    0.00442    3.04759
 27 O    -2.42383   -0.00037   -0.96124
 28 O     2.42383   -0.00037   -0.96124
 29 O     0.00000   -0.00950    1.20415
 30 O     0.00000   -0.00745   -1.65599
 31 Ti    0.00000   -0.03296    2.15118
 32 Ti   -0.00000    0.18307   -1.42560
 33 O    -0.91873   -0.01281    0.18124
 34 O     0.91873   -0.01281    0.18124
 35 O     0.00000   -0.01740   -0.93222
 36 O     0.00000   -0.07089    0.04403
 37 Ti   -0.00000    0.08061   -0.01935
 38 Ti   -0.00000    0.02895   -0.03899
 39 O     0.05194    0.02905   -0.01438
 40 O    -0.05194    0.02905   -0.01438
 41 O     0.00000   -0.05975    0.01415
 42 O    -0.00000    0.04038   -0.00903
 43 Ti   -0.00000    0.02162    0.03286
 44 Ti    0.00000   -0.43937    0.28796
 45 O    -0.05363   -0.10353   -0.08371
 46 O     0.05363   -0.10353   -0.08371
 47 O     0.00000   -0.00787    0.04277
 48 O    -0.00000    0.00539    2.17097
 49 Ti   -0.00000    0.02226   -3.41887
 50 Ti    0.00000   -0.00110    3.05247
 51 O    -2.42759   -0.00221   -0.96347
 52 O     2.42759   -0.00221   -0.96347
 53 O    -0.00000    0.01748    1.12968
 54 O     0.00000   -0.00029   -1.66114
 55 Ti   -0.00000    0.01283    2.12535
 56 Ti    0.00000   -0.19132   -1.32548
 57 O    -0.85185   -0.02516    0.08421
 58 O     0.85185   -0.02516    0.08421
 59 O    -0.00000    0.07860   -0.92649
 60 O    -0.00000    0.03523    0.07796
 61 Ti   -0.00000    0.07532   -0.04871
 62 Ti    0.00000   -0.03046   -0.02303
 63 O     0.01493    0.01183    0.06820
 64 O    -0.01493    0.01183    0.06820
 65 O    -0.00000    0.06443    0.01096
 66 O     0.00000   -0.02589    0.01335
 67 Ti    0.00000   -0.05952   -0.05280
 68 Ti    0.00000   -0.00516    0.01873
 69 O    -0.06854    0.06382    0.13331
 70 O     0.06854    0.06382    0.13331
 71 O     0.00000   -0.02625    0.06407
 72 N     0.00000   -0.06922   -0.01345
 73 N    -0.00000    0.04733    0.07916
 74 O    -0.00000    0.40792   -0.30943

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.559448   25.400447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.653318   25.244028    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.436019   23.753834    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:12:26  -3.40   +inf  -613.576339    2      1      
iter:   2  16:14:21  -4.04  -4.15  -613.582211    3      1      
iter:   3  16:16:20  -4.40  -4.19  -613.580069    2      1      
iter:   4  16:18:17  -4.49  -4.38  -613.579998    2      1      
iter:   5  16:20:13  -4.24  -4.33  -613.578694    3      1      
iter:   6  16:22:06  -4.26  -4.45  -613.579354    2      1      
iter:   7  16:24:02  -4.50  -4.68  -613.579406    2      1      
iter:   8  16:25:58  -4.80  -4.74  -613.579568    2      1      
iter:   9  16:27:52  -4.51  -4.70  -613.579717    2      1      
iter:  10  16:29:48  -4.59  -4.58  -613.579867    2      1      
iter:  11  16:31:47  -4.93  -4.49  -613.579619    2      1      
iter:  12  16:33:41  -6.06  -4.52  -613.580140    2      1      
iter:  13  16:35:33  -5.36  -4.46  -613.579895    2      1      
iter:  14  16:37:20  -5.80  -4.50  -613.579823    2      1      
iter:  15  16:39:07  -6.15  -4.42  -613.579811    2      1      
iter:  16  16:41:02  -4.93  -4.52  -613.579944    2      1      
iter:  17  16:42:52  -4.94  -4.55  -613.578896    3      1      
iter:  18  16:44:39  -6.12  -4.58  -613.579790    2      1      
iter:  19  16:46:23  -5.81  -4.73  -613.579340    2      1      
iter:  20  16:48:07  -6.32  -4.75  -613.579097    2      1      
iter:  21  16:49:51  -5.43  -4.68  -613.579450    2      1      
iter:  22  16:51:35  -5.89  -4.81  -613.579317    2      1      
iter:  23  16:53:16  -6.43  -5.10  -613.579396    2      1      
iter:  24  16:54:57  -5.81  -5.12  -613.579338    2      1      
iter:  25  16:56:38  -5.72  -4.99  -613.579378    2      1      
iter:  26  16:58:19  -5.82  -5.12  -613.579401    2      1      
iter:  27  17:00:00  -5.93  -5.21  -613.579259    2      1      
iter:  28  17:01:40  -5.58  -4.92  -613.579542    2      1      
iter:  29  17:03:21  -6.50  -5.18  -613.579381    2      1      
iter:  30  17:05:02  -6.35  -5.34  -613.579556    2      1      
iter:  31  17:06:43  -6.63  -5.36  -613.579416    2      1      
iter:  32  17:08:24  -6.56  -5.52  -613.579411    2      1      
iter:  33  17:10:05  -7.63  -5.54  -613.579397    2      1      

Converged after 33 iterations.

Dipole moment: (-53.294969, -59.083657, -0.502719) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.861233
Potential:     -815.098996
External:        +0.000000
XC:            -486.149519
Entropy (-ST):   -0.268815
Local:          +30.942292
--------------------------
Free energy:   -613.713805
Extrapolated:  -613.579397

Fermi level: -7.14565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50908    0.21651
  0   297     -7.40313    0.20649
  0   298     -6.90169    0.01782
  0   299     -6.77478    0.00532

  1   296     -7.46391    0.42674
  1   297     -7.44138    0.42249
  1   298     -6.94711    0.05366
  1   299     -6.79405    0.01283



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18714
  1 Ti    0.00000   -0.04634   -3.45705
  2 Ti    0.00000   -0.00326    3.04811
  3 O    -2.42610    0.00281   -0.96279
  4 O     2.42610    0.00281   -0.96279
  5 O    -0.00000    0.00138    1.28742
  6 O    -0.00000    0.01233   -1.66355
  7 Ti   -0.00000    0.01951    2.14413
  8 Ti   -0.00000    0.00281   -1.20765
  9 O    -0.86489    0.06644    0.13038
 10 O     0.86489    0.06644    0.13038
 11 O     0.00000   -0.01213   -1.02962
 12 O     0.00000   -0.08058    0.01893
 13 Ti    0.00000   -0.02202    0.00241
 14 Ti   -0.00000    0.03607   -0.10339
 15 O     0.10775   -0.02052   -0.01268
 16 O    -0.10775   -0.02052   -0.01268
 17 O     0.00000   -0.04893   -0.17652
 18 O     0.00000   -0.05234    0.16878
 19 Ti   -0.00000    0.03581    0.01160
 20 Ru   -0.00000    0.16977   -0.36953
 21 O    -0.04087    0.09280    0.14804
 22 O     0.04087    0.09280    0.14804
 23 O     0.00000   -0.05560   -0.06723
 24 O     0.00000   -0.00991    2.17525
 25 Ti   -0.00000    0.02296   -3.47109
 26 Ti   -0.00000    0.00442    3.04741
 27 O    -2.42387   -0.00037   -0.96132
 28 O     2.42387   -0.00037   -0.96132
 29 O     0.00000   -0.00950    1.20421
 30 O     0.00000   -0.00745   -1.65600
 31 Ti    0.00000   -0.03296    2.15103
 32 Ti   -0.00000    0.18307   -1.42569
 33 O    -0.91871   -0.01281    0.18121
 34 O     0.91871   -0.01281    0.18121
 35 O     0.00000   -0.01740   -0.93222
 36 O     0.00000   -0.07090    0.04410
 37 Ti   -0.00000    0.08044   -0.01920
 38 Ti   -0.00000    0.02890   -0.03907
 39 O     0.05196    0.02907   -0.01439
 40 O    -0.05196    0.02907   -0.01439
 41 O     0.00000   -0.05970    0.01399
 42 O    -0.00000    0.04042   -0.00913
 43 Ti   -0.00000    0.02126    0.03401
 44 Ti    0.00000   -0.44237    0.28132
 45 O    -0.05362   -0.10411   -0.08417
 46 O     0.05362   -0.10411   -0.08417
 47 O     0.00000   -0.00810    0.04343
 48 O    -0.00000    0.00539    2.17083
 49 Ti   -0.00000    0.02226   -3.41941
 50 Ti    0.00000   -0.00110    3.05229
 51 O    -2.42764   -0.00221   -0.96354
 52 O     2.42764   -0.00221   -0.96354
 53 O    -0.00000    0.01749    1.12974
 54 O     0.00000   -0.00029   -1.66116
 55 Ti   -0.00000    0.01283    2.12519
 56 Ti    0.00000   -0.19134   -1.32558
 57 O    -0.85182   -0.02517    0.08416
 58 O     0.85182   -0.02517    0.08416
 59 O    -0.00000    0.07860   -0.92649
 60 O    -0.00000    0.03525    0.07798
 61 Ti   -0.00000    0.07521   -0.04875
 62 Ti    0.00000   -0.03039   -0.02305
 63 O     0.01498    0.01181    0.06821
 64 O    -0.01498    0.01181    0.06821
 65 O    -0.00000    0.06440    0.01116
 66 O     0.00000   -0.02595    0.01331
 67 Ti    0.00000   -0.05917   -0.05256
 68 Ti    0.00000   -0.00463    0.01842
 69 O    -0.06809    0.06420    0.13368
 70 O     0.06809    0.06420    0.13368
 71 O     0.00000   -0.02652    0.06404
 72 N     0.00000   -0.03243   -0.01838
 73 N     0.00000   -0.03212    0.09887
 74 O    -0.00000    0.42034   -0.29459

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.596743   25.401337    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.691844   25.241242    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.427266   23.753165    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:14:47  -2.13   +inf  -613.568478    3      1      
iter:   2  17:16:46  -2.78  -3.86  -613.575613    3      1      
iter:   3  17:18:45  -3.08  -3.83  -613.578054    2      1      
iter:   4  17:20:45  -3.59  -3.76  -613.564738    3      1      
iter:   5  17:22:44  -3.16  -3.69  -613.571769    3      1      
iter:   6  17:24:43  -4.05  -4.08  -613.570561    2      1      
iter:   7  17:26:43  -4.30  -4.27  -613.570683    2      1      
iter:   8  17:28:45  -3.62  -4.40  -613.570885    2      1      
iter:   9  17:30:46  -4.08  -4.48  -613.571476    2      1      
iter:  10  17:32:47  -4.84  -4.37  -613.570985    2      1      
iter:  11  17:34:46  -4.56  -4.37  -613.569870    2      1      
iter:  12  17:36:45  -5.44  -4.24  -613.571559    2      1      
iter:  13  17:38:46  -5.84  -4.33  -613.571189    2      1      
iter:  14  17:40:41  -4.91  -4.41  -613.570238    2      1      
iter:  15  17:42:20  -4.44  -4.45  -613.571394    2      1      
iter:  16  17:43:56  -5.35  -4.51  -613.570914    2      1      
iter:  17  17:45:26  -5.11  -4.86  -613.570538    2      1      
iter:  18  17:46:55  -5.13  -5.07  -613.570751    2      1      
iter:  19  17:48:21  -6.21  -5.19  -613.570600    2      1      
iter:  20  17:49:55  -6.57  -5.33  -613.570630    2      1      
iter:  21  17:51:29  -7.29  -5.45  -613.570635    2      1      
iter:  22  17:53:02  -6.73  -5.52  -613.570679    2      1      
iter:  23  17:54:37  -6.85  -5.59  -613.570630    1      1      
iter:  24  17:56:11  -7.42  -5.53  -613.570657    2      1      

Converged after 24 iterations.

Dipole moment: (-53.294956, -58.531346, -0.501668) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.619930
Potential:     -814.903350
External:        +0.000000
XC:            -486.099321
Entropy (-ST):   -0.268475
Local:          +30.946321
--------------------------
Free energy:   -613.704895
Extrapolated:  -613.570657

Fermi level: -7.14459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50811    0.21651
  0   297     -7.40217    0.20651
  0   298     -6.90029    0.01777
  0   299     -6.77366    0.00531

  1   296     -7.46297    0.42676
  1   297     -7.44041    0.42251
  1   298     -6.94573    0.05351
  1   299     -6.79294    0.01282



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18729
  1 Ti    0.00000   -0.04635   -3.45705
  2 Ti    0.00000   -0.00325    3.04793
  3 O    -2.42615    0.00281   -0.96275
  4 O     2.42615    0.00281   -0.96275
  5 O    -0.00000    0.00138    1.28776
  6 O    -0.00000    0.01234   -1.66323
  7 Ti   -0.00000    0.01952    2.14400
  8 Ti   -0.00000    0.00281   -1.20802
  9 O    -0.86491    0.06643    0.13056
 10 O     0.86491    0.06643    0.13056
 11 O     0.00000   -0.01214   -1.02931
 12 O     0.00000   -0.08061    0.01924
 13 Ti    0.00000   -0.02141    0.00212
 14 Ti   -0.00000    0.03607   -0.10370
 15 O     0.10765   -0.02072   -0.01252
 16 O    -0.10765   -0.02072   -0.01252
 17 O     0.00000   -0.04908   -0.17717
 18 O     0.00000   -0.05233    0.16914
 19 Ti   -0.00000    0.03691    0.01102
 20 Ru   -0.00000    0.17139   -0.36918
 21 O    -0.04064    0.09125    0.14782
 22 O     0.04064    0.09125    0.14782
 23 O     0.00000   -0.05552   -0.06831
 24 O     0.00000   -0.00991    2.17540
 25 Ti   -0.00000    0.02297   -3.47109
 26 Ti   -0.00000    0.00442    3.04723
 27 O    -2.42392   -0.00037   -0.96127
 28 O     2.42392   -0.00037   -0.96127
 29 O     0.00000   -0.00950    1.20458
 30 O     0.00000   -0.00745   -1.65569
 31 Ti    0.00000   -0.03295    2.15088
 32 Ti   -0.00000    0.18308   -1.42608
 33 O    -0.91873   -0.01280    0.18138
 34 O     0.91873   -0.01280    0.18138
 35 O     0.00000   -0.01737   -0.93184
 36 O     0.00000   -0.07074    0.04444
 37 Ti   -0.00000    0.07979   -0.01935
 38 Ti   -0.00000    0.02866   -0.03986
 39 O     0.05181    0.02924   -0.01429
 40 O    -0.05181    0.02924   -0.01429
 41 O     0.00000   -0.05946    0.01469
 42 O    -0.00000    0.04059   -0.00849
 43 Ti   -0.00000    0.02006    0.03290
 44 Ti    0.00000   -0.46506    0.28162
 45 O    -0.05453   -0.10335   -0.09053
 46 O     0.05453   -0.10335   -0.09053
 47 O     0.00000   -0.00654    0.04381
 48 O    -0.00000    0.00539    2.17098
 49 Ti   -0.00000    0.02226   -3.41942
 50 Ti    0.00000   -0.00110    3.05212
 51 O    -2.42769   -0.00221   -0.96349
 52 O     2.42769   -0.00221   -0.96349
 53 O    -0.00000    0.01748    1.13011
 54 O     0.00000   -0.00030   -1.66084
 55 Ti   -0.00000    0.01282    2.12504
 56 Ti    0.00000   -0.19133   -1.32598
 57 O    -0.85183   -0.02517    0.08433
 58 O     0.85183   -0.02517    0.08433
 59 O    -0.00000    0.07858   -0.92614
 60 O    -0.00000    0.03519    0.07842
 61 Ti   -0.00000    0.07499   -0.04957
 62 Ti    0.00000   -0.03010   -0.02373
 63 O     0.01501    0.01182    0.06839
 64 O    -0.01501    0.01182    0.06839
 65 O    -0.00000    0.06407    0.01257
 66 O     0.00000   -0.02643    0.01403
 67 Ti    0.00000   -0.05819   -0.05371
 68 Ti    0.00000    0.00055    0.01533
 69 O    -0.06775    0.06372    0.13902
 70 O     0.06775    0.06372    0.13902
 71 O     0.00000   -0.02783    0.06420
 72 N    -0.00000    0.15999   -0.00468
 73 N     0.00000   -0.25927    0.14382
 74 O    -0.00000    0.42585   -0.29265

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.636567   25.402472    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.731762   25.238684    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.417103   23.752524    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:12:57  -2.09   +inf  -613.560903    3      1      
iter:   2  18:14:52  -2.74  -3.72  -613.559801    2      1      
iter:   3  18:16:48  -3.04  -3.72  -613.561387    2      1      
iter:   4  18:18:47  -3.51  -3.67  -613.568414    3      1      
iter:   5  18:20:38  -3.35  -3.66  -613.558550    3      1      
iter:   6  18:22:29  -3.79  -3.73  -613.557760    3      1      
iter:   7  18:24:19  -3.68  -3.96  -613.557102    2      1      
iter:   8  18:26:09  -3.65  -4.14  -613.557246    2      1      
iter:   9  18:27:59  -3.91  -4.35  -613.557735    3      1      
iter:  10  18:29:49  -3.80  -4.19  -613.558184    3      1      
iter:  11  18:31:39  -4.73  -4.46  -613.557077    2      1      
iter:  12  18:33:29  -5.02  -4.50  -613.557504    2      1      
iter:  13  18:35:27  -5.17  -4.51  -613.558531    2      1      
iter:  14  18:37:24  -5.55  -4.45  -613.558318    2      1      
iter:  15  18:39:19  -5.30  -4.42  -613.558863    2      1      
iter:  16  18:41:07  -5.23  -4.36  -613.558923    2      1      
iter:  17  18:42:54  -5.53  -4.32  -613.557843    2      1      
iter:  18  18:44:41  -5.17  -4.48  -613.557487    2      1      
iter:  19  18:46:17  -5.58  -4.64  -613.557556    2      1      
iter:  20  18:47:48  -5.83  -4.67  -613.557539    2      1      
iter:  21  18:49:19  -6.39  -4.67  -613.557470    2      1      
iter:  22  18:50:50  -6.70  -4.69  -613.557622    2      1      
iter:  23  18:52:20  -6.45  -4.72  -613.557772    2      1      
iter:  24  18:53:51  -5.78  -4.72  -613.557545    2      1      
iter:  25  18:55:22  -5.21  -4.74  -613.557761    2      1      
iter:  26  18:56:52  -6.14  -4.63  -613.557662    2      1      
iter:  27  18:58:23  -6.14  -4.78  -613.557771    2      1      
iter:  28  18:59:53  -6.45  -4.74  -613.557303    2      1      
iter:  29  19:01:24  -6.04  -4.87  -613.557864    2      1      
iter:  30  19:02:54  -6.91  -5.17  -613.557644    2      1      
iter:  31  19:04:25  -7.10  -5.33  -613.557629    2      1      
iter:  32  19:05:56  -6.23  -5.38  -613.557565    2      1      
iter:  33  19:07:26  -6.86  -5.35  -613.557613    2      1      
iter:  34  19:08:57  -7.18  -5.58  -613.557612    2      1      
iter:  35  19:10:27  -7.83  -5.61  -613.557629    2      1      

Converged after 35 iterations.

Dipole moment: (-53.294962, -58.012994, -0.500850) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.556754
Potential:     -814.857506
External:        +0.000000
XC:            -486.081922
Entropy (-ST):   -0.268041
Local:          +30.959066
--------------------------
Free energy:   -613.691649
Extrapolated:  -613.557629

Fermi level: -7.14372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50736    0.21652
  0   297     -7.40144    0.20653
  0   298     -6.89898    0.01770
  0   299     -6.77269    0.00531

  1   296     -7.46227    0.42679
  1   297     -7.43965    0.42253
  1   298     -6.94445    0.05332
  1   299     -6.79198    0.01281



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18737
  1 Ti    0.00000   -0.04634   -3.45736
  2 Ti    0.00000   -0.00326    3.04770
  3 O    -2.42630    0.00281   -0.96267
  4 O     2.42630    0.00281   -0.96267
  5 O    -0.00000    0.00138    1.28814
  6 O    -0.00000    0.01234   -1.66293
  7 Ti   -0.00000    0.01955    2.14371
  8 Ti   -0.00000    0.00280   -1.20854
  9 O    -0.86489    0.06643    0.13066
 10 O     0.86489    0.06643    0.13066
 11 O     0.00000   -0.01215   -1.02901
 12 O     0.00000   -0.08070    0.01963
 13 Ti    0.00000   -0.02058    0.00181
 14 Ti   -0.00000    0.03617   -0.10398
 15 O     0.10760   -0.02093   -0.01240
 16 O    -0.10760   -0.02093   -0.01240
 17 O     0.00000   -0.04905   -0.17818
 18 O     0.00000   -0.05236    0.16951
 19 Ti   -0.00000    0.03843    0.01087
 20 Ru   -0.00000    0.17386   -0.36701
 21 O    -0.04046    0.08948    0.14815
 22 O     0.04046    0.08948    0.14815
 23 O     0.00000   -0.05519   -0.06872
 24 O     0.00000   -0.00991    2.17549
 25 Ti   -0.00000    0.02296   -3.47140
 26 Ti   -0.00000    0.00442    3.04700
 27 O    -2.42407   -0.00038   -0.96119
 28 O     2.42407   -0.00038   -0.96119
 29 O     0.00000   -0.00950    1.20496
 30 O     0.00000   -0.00745   -1.65539
 31 Ti    0.00000   -0.03301    2.15059
 32 Ti   -0.00000    0.18305   -1.42666
 33 O    -0.91871   -0.01281    0.18148
 34 O     0.91871   -0.01281    0.18148
 35 O     0.00000   -0.01735   -0.93152
 36 O     0.00000   -0.07058    0.04496
 37 Ti   -0.00000    0.07898   -0.01930
 38 Ti   -0.00000    0.02829   -0.04068
 39 O     0.05170    0.02939   -0.01417
 40 O    -0.05170    0.02939   -0.01417
 41 O     0.00000   -0.05920    0.01561
 42 O    -0.00000    0.04093   -0.00775
 43 Ti   -0.00000    0.01864    0.03231
 44 Ti    0.00000   -0.49159    0.29097
 45 O    -0.05632   -0.10241   -0.09712
 46 O     0.05632   -0.10241   -0.09712
 47 O     0.00000   -0.00509    0.04476
 48 O    -0.00000    0.00539    2.17107
 49 Ti   -0.00000    0.02226   -3.41974
 50 Ti    0.00000   -0.00110    3.05189
 51 O    -2.42783   -0.00221   -0.96342
 52 O     2.42783   -0.00221   -0.96342
 53 O    -0.00000    0.01749    1.13050
 54 O     0.00000   -0.00029   -1.66054
 55 Ti   -0.00000    0.01284    2.12472
 56 Ti    0.00000   -0.19131   -1.32659
 57 O    -0.85181   -0.02516    0.08442
 58 O     0.85181   -0.02516    0.08442
 59 O    -0.00000    0.07857   -0.92579
 60 O    -0.00000    0.03522    0.07894
 61 Ti   -0.00000    0.07456   -0.05051
 62 Ti    0.00000   -0.02978   -0.02456
 63 O     0.01514    0.01186    0.06859
 64 O    -0.01514    0.01186    0.06859
 65 O    -0.00000    0.06362    0.01429
 66 O     0.00000   -0.02711    0.01476
 67 Ti    0.00000   -0.05751   -0.05494
 68 Ti   -0.00000    0.00718    0.01176
 69 O    -0.06779    0.06260    0.14525
 70 O     0.06779    0.06260    0.14525
 71 O     0.00000   -0.02935    0.06479
 72 N    -0.00000    0.30003   -0.08627
 73 N     0.00000   -0.53921    0.14899
 74 O    -0.00000    0.41563   -0.31172

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.676567   25.402250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.770299   25.236003    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.404864   23.751972    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:15:04  -2.13   +inf  -613.558606    3      1      
iter:   2  19:17:04  -2.78  -3.51  -613.545769    3      1      
iter:   3  19:19:06  -3.13  -3.56  -613.551502    3      1      
iter:   4  19:21:07  -3.19  -3.63  -613.556350    2      1      
iter:   5  19:23:08  -2.91  -3.59  -613.546448    3      1      
iter:   6  19:25:10  -2.90  -3.75  -613.549397    3      1      
iter:   7  19:27:12  -3.20  -3.89  -613.548180    2      1      
iter:   8  19:29:16  -4.05  -3.97  -613.546596    3      1      
iter:   9  19:31:15  -4.38  -4.15  -613.545540    2      1      
iter:  10  19:33:17  -4.88  -4.16  -613.546736    3      1      
iter:  11  19:35:13  -4.98  -4.41  -613.546382    2      1      
iter:  12  19:37:06  -4.86  -4.49  -613.546907    2      1      
iter:  13  19:38:59  -4.70  -4.56  -613.546665    2      1      
iter:  14  19:40:50  -5.83  -4.73  -613.546788    2      1      
iter:  15  19:42:36  -6.46  -4.86  -613.546780    2      1      
iter:  16  19:44:18  -5.90  -4.93  -613.546772    2      1      
iter:  17  19:45:55  -6.54  -5.08  -613.546713    2      1      
iter:  18  19:47:32  -6.33  -5.19  -613.546907    2      1      
iter:  19  19:49:09  -7.34  -5.19  -613.546756    2      1      
iter:  20  19:50:45  -6.25  -5.33  -613.546867    2      1      
iter:  21  19:52:19  -7.09  -5.28  -613.546817    2      1      
iter:  22  19:53:58  -7.24  -5.38  -613.546820    2      1      
iter:  23  19:55:33  -6.59  -5.34  -613.546809    2      1      
iter:  24  19:57:09  -7.32  -5.47  -613.546762    2      1      
iter:  25  19:58:46  -7.43  -5.54  -613.546834    2      1      

Converged after 25 iterations.

Dipole moment: (-53.294952, -57.558417, -0.500086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.743076
Potential:     -815.001275
External:        +0.000000
XC:            -486.116288
Entropy (-ST):   -0.267478
Local:          +30.961392
--------------------------
Free energy:   -613.680573
Extrapolated:  -613.546834

Fermi level: -7.14277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50659    0.21653
  0   297     -7.40069    0.20656
  0   298     -6.89748    0.01761
  0   299     -6.77160    0.00530

  1   296     -7.46156    0.42683
  1   297     -7.43889    0.42257
  1   298     -6.94298    0.05308
  1   299     -6.79091    0.01279



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18766
  1 Ti    0.00000   -0.04634   -3.45797
  2 Ti    0.00000   -0.00326    3.04755
  3 O    -2.42640    0.00282   -0.96263
  4 O     2.42640    0.00282   -0.96263
  5 O    -0.00000    0.00138    1.28842
  6 O    -0.00000    0.01234   -1.66267
  7 Ti   -0.00000    0.01957    2.14332
  8 Ti   -0.00000    0.00280   -1.20911
  9 O    -0.86491    0.06642    0.13078
 10 O     0.86491    0.06642    0.13078
 11 O     0.00000   -0.01215   -1.02869
 12 O     0.00000   -0.08077    0.01996
 13 Ti    0.00000   -0.01950    0.00140
 14 Ti   -0.00000    0.03626   -0.10465
 15 O     0.10745   -0.02124   -0.01227
 16 O    -0.10745   -0.02124   -0.01227
 17 O     0.00000   -0.04919   -0.17952
 18 O     0.00000   -0.05238    0.16996
 19 Ti   -0.00000    0.03977    0.01142
 20 Ru   -0.00000    0.17668   -0.36477
 21 O    -0.03988    0.08726    0.14828
 22 O     0.03988    0.08726    0.14828
 23 O     0.00000   -0.05485   -0.06887
 24 O     0.00000   -0.00991    2.17578
 25 Ti   -0.00000    0.02296   -3.47202
 26 Ti   -0.00000    0.00441    3.04684
 27 O    -2.42416   -0.00038   -0.96116
 28 O     2.42416   -0.00038   -0.96116
 29 O     0.00000   -0.00950    1.20528
 30 O     0.00000   -0.00745   -1.65514
 31 Ti    0.00000   -0.03303    2.15021
 32 Ti   -0.00000    0.18306   -1.42726
 33 O    -0.91872   -0.01280    0.18161
 34 O     0.91872   -0.01280    0.18161
 35 O     0.00000   -0.01732   -0.93109
 36 O     0.00000   -0.07033    0.04551
 37 Ti   -0.00000    0.07791   -0.01934
 38 Ti   -0.00000    0.02790   -0.04190
 39 O     0.05146    0.02965   -0.01406
 40 O    -0.05146    0.02965   -0.01406
 41 O     0.00000   -0.05878    0.01691
 42 O    -0.00000    0.04133   -0.00676
 43 Ti   -0.00000    0.01681    0.03250
 44 Ti    0.00000   -0.52472    0.31252
 45 O    -0.05838   -0.10102   -0.10489
 46 O     0.05838   -0.10102   -0.10489
 47 O     0.00000   -0.00322    0.04586
 48 O    -0.00000    0.00539    2.17136
 49 Ti   -0.00000    0.02226   -3.42036
 50 Ti    0.00000   -0.00109    3.05173
 51 O    -2.42793   -0.00221   -0.96339
 52 O     2.42793   -0.00221   -0.96339
 53 O    -0.00000    0.01749    1.13082
 54 O     0.00000   -0.00029   -1.66029
 55 Ti   -0.00000    0.01284    2.12434
 56 Ti    0.00000   -0.19131   -1.32721
 57 O    -0.85182   -0.02515    0.08455
 58 O     0.85182   -0.02515    0.08455
 59 O    -0.00000    0.07855   -0.92537
 60 O    -0.00000    0.03516    0.07952
 61 Ti   -0.00000    0.07407   -0.05174
 62 Ti    0.00000   -0.02940   -0.02580
 63 O     0.01521    0.01189    0.06882
 64 O    -0.01521    0.01189    0.06882
 65 O    -0.00000    0.06295    0.01656
 66 O     0.00000   -0.02798    0.01586
 67 Ti    0.00000   -0.05578   -0.05548
 68 Ti   -0.00000    0.01506    0.00756
 69 O    -0.06780    0.06111    0.15306
 70 O     0.06780    0.06111    0.15306
 71 O     0.00000   -0.03151    0.06586
 72 N    -0.00000    0.18858   -0.08082
 73 N     0.00000   -0.29854    0.11818
 74 O    -0.00000    0.54374   -0.36790

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.716565   25.401851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.809583   25.232939    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.393673   23.751525    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:06:39  -2.14   +inf  -613.544175    3      1      
iter:   2  20:08:36  -2.79  -3.62  -613.538657    3      1      
iter:   3  20:10:31  -3.11  -3.65  -613.541038    2      1      
iter:   4  20:12:26  -3.27  -3.63  -613.547470    3      1      
iter:   5  20:14:21  -2.95  -3.65  -613.549723    3      1      
iter:   6  20:16:16  -2.41  -3.53  -613.563274    3      1      
iter:   7  20:18:12  -2.18  -3.45  -613.581469    2      1      
iter:   8  20:20:08  -3.01  -3.34  -613.545517    3      1      
iter:   9  20:22:03  -1.83  -3.44  -613.536774    2      1      
iter:  10  20:23:58  -2.63  -3.60  -613.539281    2      1      
iter:  11  20:25:52  -2.63  -3.84  -613.542605    3      1      
iter:  12  20:27:46  -3.93  -3.79  -613.537965    2      1      
iter:  13  20:29:40  -3.18  -4.00  -613.536933    2      1      
iter:  14  20:31:34  -3.83  -4.24  -613.537370    2      1      
iter:  15  20:33:28  -4.96  -4.31  -613.537287    2      1      
iter:  16  20:35:15  -3.51  -4.41  -613.538218    2      1      
iter:  17  20:36:59  -4.64  -4.31  -613.537421    2      1      
iter:  18  20:38:43  -4.97  -4.43  -613.537723    2      1      
iter:  19  20:40:29  -5.09  -4.49  -613.537845    2      1      
iter:  20  20:42:13  -4.84  -4.39  -613.537820    1      1      
iter:  21  20:43:58  -4.11  -4.30  -613.537290    2      1      
iter:  22  20:45:43  -4.69  -4.76  -613.537540    2      1      
iter:  23  20:47:28  -5.30  -4.78  -613.537389    2      1      
iter:  24  20:49:12  -5.94  -4.82  -613.537481    2      1      
iter:  25  20:50:51  -6.32  -4.95  -613.537472    2      1      
iter:  26  20:52:30  -5.71  -5.02  -613.537579    2      1      
iter:  27  20:53:57  -5.85  -4.93  -613.537596    2      1      
iter:  28  20:55:23  -5.90  -5.20  -613.537341    2      1      
iter:  29  20:56:49  -6.99  -5.11  -613.537495    2      1      
iter:  30  20:58:14  -6.12  -5.26  -613.537500    2      1      
iter:  31  20:59:40  -6.12  -5.25  -613.537494    2      1      
iter:  32  21:01:06  -5.60  -5.42  -613.537478    2      1      
iter:  33  21:02:32  -6.64  -5.23  -613.537471    2      1      
iter:  34  21:03:58  -7.27  -5.52  -613.537476    1      1      
iter:  35  21:05:24  -6.81  -5.52  -613.537478    2      1      
iter:  36  21:06:50  -7.04  -5.60  -613.537485    2      1      
iter:  37  21:08:16  -7.35  -5.53  -613.537486    1      1      
iter:  38  21:09:42  -6.50  -5.51  -613.537481    2      1      
iter:  39  21:11:08  -7.20  -5.32  -613.537468    2      1      
iter:  40  21:12:34  -7.61  -5.36  -613.537487    1      1      

Converged after 40 iterations.

Dipole moment: (-53.294957, -57.162800, -0.499143) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.800302
Potential:     -815.030447
External:        +0.000000
XC:            -486.126266
Entropy (-ST):   -0.267070
Local:          +30.952459
--------------------------
Free energy:   -613.671023
Extrapolated:  -613.537487

Fermi level: -7.14181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50567    0.21653
  0   297     -7.39979    0.20657
  0   298     -6.89607    0.01753
  0   299     -6.77058    0.00530

  1   296     -7.46070    0.42685
  1   297     -7.43797    0.42258
  1   298     -6.94160    0.05288
  1   299     -6.78991    0.01279



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18804
  1 Ti    0.00000   -0.04635   -3.45805
  2 Ti    0.00000   -0.00326    3.04757
  3 O    -2.42649    0.00282   -0.96247
  4 O     2.42649    0.00282   -0.96247
  5 O    -0.00000    0.00138    1.28877
  6 O    -0.00000    0.01234   -1.66232
  7 Ti   -0.00000    0.01958    2.14298
  8 Ti   -0.00000    0.00281   -1.20975
  9 O    -0.86488    0.06641    0.13088
 10 O     0.86488    0.06641    0.13088
 11 O     0.00000   -0.01216   -1.02827
 12 O     0.00000   -0.08088    0.02036
 13 Ti    0.00000   -0.01857    0.00084
 14 Ti   -0.00000    0.03634   -0.10519
 15 O     0.10739   -0.02149   -0.01218
 16 O    -0.10739   -0.02149   -0.01218
 17 O     0.00000   -0.04919   -0.18106
 18 O     0.00000   -0.05239    0.17048
 19 Ti   -0.00000    0.04163    0.01013
 20 Ru   -0.00000    0.17944   -0.36247
 21 O    -0.03938    0.08515    0.14752
 22 O     0.03938    0.08515    0.14752
 23 O     0.00000   -0.05417   -0.07014
 24 O     0.00000   -0.00991    2.17615
 25 Ti   -0.00000    0.02297   -3.47209
 26 Ti   -0.00000    0.00442    3.04687
 27 O    -2.42427   -0.00038   -0.96100
 28 O     2.42427   -0.00038   -0.96100
 29 O     0.00000   -0.00949    1.20563
 30 O     0.00000   -0.00746   -1.65477
 31 Ti    0.00000   -0.03303    2.14987
 32 Ti   -0.00000    0.18306   -1.42796
 33 O    -0.91870   -0.01280    0.18171
 34 O     0.91870   -0.01280    0.18171
 35 O     0.00000   -0.01729   -0.93066
 36 O     0.00000   -0.07016    0.04605
 37 Ti   -0.00000    0.07693   -0.01955
 38 Ti   -0.00000    0.02750   -0.04310
 39 O     0.05134    0.02984   -0.01399
 40 O    -0.05134    0.02984   -0.01399
 41 O     0.00000   -0.05842    0.01816
 42 O    -0.00000    0.04164   -0.00587
 43 Ti   -0.00000    0.01547    0.03160
 44 Ti    0.00000   -0.55594    0.33175
 45 O    -0.06023   -0.09918   -0.11295
 46 O     0.06023   -0.09918   -0.11295
 47 O     0.00000   -0.00147    0.04602
 48 O    -0.00000    0.00539    2.17173
 49 Ti   -0.00000    0.02226   -3.42043
 50 Ti    0.00000   -0.00110    3.05176
 51 O    -2.42804   -0.00221   -0.96322
 52 O     2.42804   -0.00221   -0.96322
 53 O    -0.00000    0.01748    1.13117
 54 O     0.00000   -0.00028   -1.65992
 55 Ti   -0.00000    0.01283    2.12397
 56 Ti    0.00000   -0.19134   -1.32794
 57 O    -0.85180   -0.02515    0.08465
 58 O     0.85180   -0.02515    0.08465
 59 O    -0.00000    0.07853   -0.92491
 60 O    -0.00000    0.03521    0.08009
 61 Ti   -0.00000    0.07367   -0.05298
 62 Ti    0.00000   -0.02900   -0.02694
 63 O     0.01535    0.01192    0.06901
 64 O    -0.01535    0.01192    0.06901
 65 O    -0.00000    0.06241    0.01858
 66 O     0.00000   -0.02868    0.01687
 67 Ti    0.00000   -0.05531   -0.05737
 68 Ti   -0.00000    0.02212    0.00278
 69 O    -0.06820    0.05918    0.15924
 70 O     0.06820    0.05918    0.15924
 71 O     0.00000   -0.03356    0.06516
 72 N    -0.00000    0.12797   -0.01773
 73 N     0.00000   -0.15017    0.13921
 74 O    -0.00000    0.53399   -0.41405

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.753382   25.392185    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.840710   25.224948    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.376582   23.755203    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:17:03  -2.18   +inf  -613.547377    3      1      
iter:   2  21:19:00  -2.81  -3.29  -613.518830    3      1      
iter:   3  21:20:55  -3.18  -3.38  -613.528909    3      1      
iter:   4  21:22:50  -3.33  -3.51  -613.532056    2      1      
iter:   5  21:24:46  -3.50  -3.46  -613.521303    3      1      
iter:   6  21:26:42  -3.19  -3.65  -613.527249    3      1      
iter:   7  21:28:37  -3.23  -3.68  -613.521276    2      1      
iter:   8  21:30:32  -3.52  -3.86  -613.520144    2      1      
iter:   9  21:32:26  -4.39  -3.95  -613.519772    3      1      
iter:  10  21:34:20  -4.63  -4.08  -613.519474    2      1      
iter:  11  21:36:15  -5.02  -4.27  -613.519729    3      1      
iter:  12  21:38:10  -5.02  -4.40  -613.519053    3      1      
iter:  13  21:40:05  -5.57  -4.46  -613.520218    2      1      
iter:  14  21:42:02  -5.97  -4.52  -613.519472    2      1      
iter:  15  21:43:59  -5.98  -4.70  -613.519680    2      1      
iter:  16  21:45:54  -6.37  -4.87  -613.519693    2      1      
iter:  17  21:47:44  -6.61  -4.95  -613.519702    2      1      
iter:  18  21:49:33  -6.69  -5.07  -613.519650    2      1      
iter:  19  21:51:18  -7.01  -5.29  -613.519654    2      1      
iter:  20  21:53:10  -7.16  -5.37  -613.519725    2      1      
iter:  21  21:55:00  -7.38  -5.45  -613.519654    2      1      
iter:  22  21:56:50  -7.82  -5.55  -613.519696    2      1      

Converged after 22 iterations.

Dipole moment: (-53.294979, -56.843394, -0.501106) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.377096
Potential:     -815.473823
External:        +0.000000
XC:            -486.237901
Entropy (-ST):   -0.266213
Local:          +30.948038
--------------------------
Free energy:   -613.652802
Extrapolated:  -613.519696

Fermi level: -7.14344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50749    0.21654
  0   297     -7.40165    0.20660
  0   298     -6.89672    0.01738
  0   299     -6.77194    0.00528

  1   296     -7.46265    0.42690
  1   297     -7.43978    0.42262
  1   298     -6.94234    0.05247
  1   299     -6.79132    0.01276



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18809
  1 Ti    0.00000   -0.04635   -3.45891
  2 Ti    0.00000   -0.00326    3.04679
  3 O    -2.42665    0.00282   -0.96241
  4 O     2.42665    0.00282   -0.96241
  5 O    -0.00000    0.00139    1.28973
  6 O    -0.00000    0.01234   -1.66157
  7 Ti   -0.00000    0.01961    2.14213
  8 Ti   -0.00000    0.00279   -1.21129
  9 O    -0.86494    0.06639    0.13116
 10 O     0.86494    0.06639    0.13116
 11 O     0.00000   -0.01216   -1.02746
 12 O     0.00000   -0.08086    0.02130
 13 Ti    0.00000   -0.01612    0.00003
 14 Ti   -0.00000    0.03641   -0.10622
 15 O     0.10706   -0.02214   -0.01187
 16 O    -0.10706   -0.02214   -0.01187
 17 O     0.00000   -0.04913   -0.18515
 18 O     0.00000   -0.05221    0.17134
 19 Ti   -0.00000    0.04518    0.01023
 20 Ru   -0.00000    0.17981   -0.35497
 21 O    -0.03880    0.07992    0.14782
 22 O     0.03880    0.07992    0.14782
 23 O     0.00000   -0.05338   -0.07022
 24 O     0.00000   -0.00991    2.17621
 25 Ti   -0.00000    0.02296   -3.47296
 26 Ti   -0.00000    0.00442    3.04609
 27 O    -2.42442   -0.00038   -0.96093
 28 O     2.42442   -0.00038   -0.96093
 29 O     0.00000   -0.00949    1.20666
 30 O     0.00000   -0.00745   -1.65404
 31 Ti    0.00000   -0.03307    2.14902
 32 Ti   -0.00000    0.18306   -1.42966
 33 O    -0.91874   -0.01276    0.18199
 34 O     0.91874   -0.01276    0.18199
 35 O     0.00000   -0.01721   -0.92963
 36 O     0.00000   -0.06956    0.04758
 37 Ti   -0.00000    0.07398   -0.02022
 38 Ti   -0.00000    0.02656   -0.04547
 39 O     0.05097    0.03041   -0.01379
 40 O    -0.05097    0.03041   -0.01379
 41 O     0.00000   -0.05744    0.02183
 42 O    -0.00000    0.04246   -0.00416
 43 Ti   -0.00000    0.01262    0.03329
 44 Ti    0.00000   -0.62604    0.54024
 45 O    -0.06790   -0.08852   -0.12082
 46 O     0.06790   -0.08852   -0.12082
 47 O    -0.00000    0.00172    0.04696
 48 O    -0.00000    0.00539    2.17179
 49 Ti   -0.00000    0.02227   -3.42132
 50 Ti    0.00000   -0.00110    3.05098
 51 O    -2.42819   -0.00221   -0.96315
 52 O     2.42819   -0.00221   -0.96315
 53 O    -0.00000    0.01748    1.13220
 54 O     0.00000   -0.00029   -1.65919
 55 Ti   -0.00000    0.01284    2.12310
 56 Ti    0.00000   -0.19132   -1.32959
 57 O    -0.85184   -0.02515    0.08492
 58 O     0.85184   -0.02515    0.08492
 59 O    -0.00000    0.07846   -0.92391
 60 O    -0.00000    0.03491    0.08153
 61 Ti   -0.00000    0.07330   -0.05663
 62 Ti    0.00000   -0.02802   -0.02931
 63 O     0.01578    0.01196    0.06944
 64 O    -0.01578    0.01196    0.06944
 65 O    -0.00000    0.06101    0.02348
 66 O     0.00000   -0.03055    0.01883
 67 Ti    0.00000   -0.05435   -0.05747
 68 Ti   -0.00000    0.04121   -0.00445
 69 O    -0.07287    0.04865    0.17155
 70 O     0.07287    0.04865    0.17155
 71 O     0.00000   -0.03740    0.06642
 72 N     0.00000   -0.77112    0.12393
 73 N    -0.00000    0.58098    0.05396
 74 O    -0.00000    0.66830   -0.62524

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.789890   25.398125    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.880683   25.226422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.369412   23.751878    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:14:39  -2.16   +inf  -613.500964    3      1      
iter:   2  22:16:35  -2.81  -3.54  -613.522935    3      1      
iter:   3  22:18:32  -3.17  -3.58  -613.517838    3      1      
iter:   4  22:20:30  -3.23  -3.69  -613.519240    2      1      
iter:   5  22:22:26  -2.94  -3.64  -613.505470    3      1      
iter:   6  22:24:22  -3.18  -3.78  -613.513229    3      1      
iter:   7  22:26:18  -3.19  -4.04  -613.510772    2      1      
iter:   8  22:28:15  -3.55  -4.06  -613.511416    2      1      
iter:   9  22:30:12  -3.19  -4.05  -613.513040    2      1      
iter:  10  22:32:09  -4.43  -3.89  -613.511819    2      1      
iter:  11  22:34:05  -5.05  -4.01  -613.511588    2      1      
iter:  12  22:36:01  -4.18  -4.05  -613.510662    2      1      
iter:  13  22:37:57  -4.16  -4.31  -613.510160    2      1      
iter:  14  22:39:53  -3.58  -4.40  -613.510177    2      1      
iter:  15  22:41:45  -4.67  -4.56  -613.510309    2      1      
iter:  16  22:43:35  -5.28  -4.89  -613.510181    2      1      
iter:  17  22:45:24  -5.70  -4.93  -613.510183    1      1      
iter:  18  22:47:14  -6.21  -4.96  -613.510093    2      1      
iter:  19  22:49:04  -6.21  -4.99  -613.510251    2      1      
iter:  20  22:50:50  -6.71  -5.04  -613.510002    2      1      
iter:  21  22:52:36  -6.66  -5.14  -613.510182    2      1      
iter:  22  22:54:22  -7.07  -5.44  -613.510152    2      1      
iter:  23  22:56:09  -7.46  -5.45  -613.510160    2      1      

Converged after 23 iterations.

Dipole moment: (-53.294958, -56.565691, -0.498653) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.967357
Potential:     -815.139344
External:        +0.000000
XC:            -486.155318
Entropy (-ST):   -0.266075
Local:          +30.950182
--------------------------
Free energy:   -613.643198
Extrapolated:  -613.510160

Fermi level: -7.14123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50523    0.21654
  0   297     -7.39941    0.20660
  0   298     -6.89435    0.01735
  0   299     -6.76980    0.00529

  1   296     -7.46044    0.42691
  1   297     -7.43753    0.42261
  1   298     -6.93998    0.05240
  1   299     -6.78917    0.01277



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18827
  1 Ti    0.00000   -0.04636   -3.45946
  2 Ti    0.00000   -0.00326    3.04669
  3 O    -2.42666    0.00282   -0.96242
  4 O     2.42666    0.00282   -0.96242
  5 O    -0.00000    0.00138    1.28983
  6 O    -0.00000    0.01234   -1.66139
  7 Ti   -0.00000    0.01960    2.14185
  8 Ti   -0.00000    0.00281   -1.21154
  9 O    -0.86488    0.06638    0.13115
 10 O     0.86488    0.06638    0.13115
 11 O     0.00000   -0.01217   -1.02742
 12 O     0.00000   -0.08094    0.02135
 13 Ti    0.00000   -0.01624   -0.00014
 14 Ti   -0.00000    0.03653   -0.10610
 15 O     0.10705   -0.02216   -0.01187
 16 O    -0.10705   -0.02216   -0.01187
 17 O     0.00000   -0.04903   -0.18539
 18 O     0.00000   -0.05220    0.17164
 19 Ti   -0.00000    0.04565    0.01007
 20 Ru   -0.00000    0.18338   -0.35378
 21 O    -0.03824    0.07935    0.14694
 22 O     0.03824    0.07935    0.14694
 23 O     0.00000   -0.05314   -0.07231
 24 O     0.00000   -0.00991    2.17639
 25 Ti   -0.00000    0.02298   -3.47351
 26 Ti   -0.00000    0.00443    3.04601
 27 O    -2.42444   -0.00038   -0.96094
 28 O     2.42444   -0.00038   -0.96094
 29 O     0.00000   -0.00949    1.20675
 30 O     0.00000   -0.00745   -1.65385
 31 Ti    0.00000   -0.03305    2.14875
 32 Ti   -0.00000    0.18308   -1.42986
 33 O    -0.91868   -0.01277    0.18198
 34 O     0.91868   -0.01277    0.18198
 35 O     0.00000   -0.01720   -0.92963
 36 O     0.00000   -0.06963    0.04757
 37 Ti   -0.00000    0.07438   -0.01989
 38 Ti   -0.00000    0.02655   -0.04546
 39 O     0.05093    0.03044   -0.01372
 40 O    -0.05093    0.03044   -0.01372
 41 O     0.00000   -0.05743    0.02153
 42 O    -0.00000    0.04253   -0.00367
 43 Ti   -0.00000    0.01158    0.03157
 44 Ti    0.00000   -0.63224    0.44369
 45 O    -0.06624   -0.09165   -0.12815
 46 O     0.06624   -0.09165   -0.12815
 47 O    -0.00000    0.00267    0.04734
 48 O    -0.00000    0.00539    2.17197
 49 Ti   -0.00000    0.02226   -3.42186
 50 Ti    0.00000   -0.00111    3.05090
 51 O    -2.42820   -0.00221   -0.96316
 52 O     2.42820   -0.00221   -0.96316
 53 O    -0.00000    0.01748    1.13230
 54 O     0.00000   -0.00029   -1.65901
 55 Ti   -0.00000    0.01283    2.12284
 56 Ti    0.00000   -0.19136   -1.32987
 57 O    -0.85178   -0.02514    0.08491
 58 O     0.85178   -0.02514    0.08491
 59 O    -0.00000    0.07846   -0.92389
 60 O    -0.00000    0.03504    0.08164
 61 Ti   -0.00000    0.07287   -0.05610
 62 Ti    0.00000   -0.02810   -0.02927
 63 O     0.01569    0.01196    0.06963
 64 O    -0.01569    0.01196    0.06963
 65 O    -0.00000    0.06084    0.02364
 66 O     0.00000   -0.03074    0.01919
 67 Ti    0.00000   -0.05313   -0.05924
 68 Ti   -0.00000    0.04138   -0.00632
 69 O    -0.07042    0.05173    0.17499
 70 O     0.07042    0.05173    0.17499
 71 O     0.00000   -0.03839    0.06573
 72 N     0.00000   -0.20427    0.01858
 73 N     0.00000   -0.03349    0.16732
 74 O    -0.00000    0.69959   -0.55287

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.824296   25.403257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.918605   25.229024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.363037   23.751243    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:05:02  -2.21   +inf  -613.480854    3      1      
iter:   2  23:06:59  -2.84  -3.37  -613.516059    3      1      
iter:   3  23:08:56  -3.21  -3.44  -613.503557    3      1      
iter:   4  23:10:53  -3.34  -3.62  -613.506193    2      1      
iter:   5  23:12:49  -3.62  -3.56  -613.491724    3      1      
iter:   6  23:14:44  -3.16  -3.70  -613.506686    3      1      
iter:   7  23:16:40  -3.11  -3.69  -613.493809    3      1      
iter:   8  23:18:35  -3.59  -3.98  -613.495656    2      1      
iter:   9  23:20:30  -4.03  -4.03  -613.495603    2      1      
iter:  10  23:22:26  -3.91  -3.98  -613.495795    3      1      
iter:  11  23:24:22  -4.24  -4.15  -613.496299    2      1      
iter:  12  23:26:20  -3.78  -4.16  -613.496668    3      1      
iter:  13  23:28:16  -4.86  -3.90  -613.494700    2      1      
iter:  14  23:30:14  -4.21  -3.88  -613.494134    3      1      
iter:  15  23:32:12  -4.91  -4.02  -613.494368    3      1      
iter:  16  23:34:02  -4.24  -4.12  -613.494220    2      1      
iter:  17  23:35:57  -3.75  -4.14  -613.493755    2      1      
iter:  18  23:37:46  -4.49  -4.32  -613.496378    2      1      
iter:  19  23:39:42  -5.26  -4.43  -613.494734    2      1      
iter:  20  23:41:31  -5.35  -4.49  -613.495155    2      1      
iter:  21  23:43:19  -4.79  -4.66  -613.495153    2      1      
iter:  22  23:45:08  -5.79  -4.76  -613.495086    2      1      
iter:  23  23:46:50  -5.99  -4.87  -613.495035    2      1      
iter:  24  23:48:38  -6.29  -5.02  -613.495094    2      1      
iter:  25  23:50:23  -6.81  -5.08  -613.494920    2      1      
iter:  26  23:52:05  -7.30  -5.23  -613.495085    2      1      
iter:  27  23:53:49  -7.17  -5.33  -613.494984    2      1      
iter:  28  23:55:35  -7.37  -5.49  -613.495042    2      1      
iter:  29  23:57:20  -8.04  -5.69  -613.495041    2      1      

Converged after 29 iterations.

Dipole moment: (-53.294966, -56.334623, -0.498628) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.391089
Potential:     -814.676464
External:        +0.000000
XC:            -486.037245
Entropy (-ST):   -0.265723
Local:          +30.960440
--------------------------
Free energy:   -613.627902
Extrapolated:  -613.495041

Fermi level: -7.14103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50518    0.21655
  0   297     -7.39935    0.20662
  0   298     -6.89381    0.01730
  0   299     -6.76950    0.00528

  1   296     -7.46038    0.42693
  1   297     -7.43747    0.42264
  1   298     -6.93947    0.05226
  1   299     -6.78888    0.01276



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18849
  1 Ti    0.00000   -0.04636   -3.45932
  2 Ti    0.00000   -0.00326    3.04686
  3 O    -2.42681    0.00282   -0.96235
  4 O     2.42681    0.00282   -0.96235
  5 O    -0.00000    0.00138    1.29006
  6 O    -0.00000    0.01234   -1.66133
  7 Ti   -0.00000    0.01962    2.14184
  8 Ti   -0.00000    0.00280   -1.21167
  9 O    -0.86488    0.06638    0.13121
 10 O     0.86488    0.06638    0.13121
 11 O     0.00000   -0.01217   -1.02722
 12 O     0.00000   -0.08098    0.02155
 13 Ti    0.00000   -0.01551   -0.00036
 14 Ti   -0.00000    0.03648   -0.10653
 15 O     0.10701   -0.02230   -0.01183
 16 O    -0.10701   -0.02230   -0.01183
 17 O     0.00000   -0.04909   -0.18611
 18 O     0.00000   -0.05220    0.17169
 19 Ti   -0.00000    0.04664    0.01022
 20 Ru   -0.00000    0.18363   -0.35263
 21 O    -0.03828    0.07857    0.14711
 22 O     0.03828    0.07857    0.14711
 23 O     0.00000   -0.05239   -0.07226
 24 O     0.00000   -0.00991    2.17663
 25 Ti   -0.00000    0.02298   -3.47337
 26 Ti   -0.00000    0.00443    3.04618
 27 O    -2.42459   -0.00038   -0.96087
 28 O     2.42459   -0.00038   -0.96087
 29 O     0.00000   -0.00949    1.20700
 30 O     0.00000   -0.00744   -1.65381
 31 Ti    0.00000   -0.03307    2.14871
 32 Ti   -0.00000    0.18303   -1.43007
 33 O    -0.91868   -0.01276    0.18203
 34 O     0.91868   -0.01276    0.18203
 35 O     0.00000   -0.01719   -0.92940
 36 O     0.00000   -0.06954    0.04776
 37 Ti   -0.00000    0.07355   -0.02008
 38 Ti   -0.00000    0.02624   -0.04649
 39 O     0.05083    0.03052   -0.01375
 40 O    -0.05083    0.03052   -0.01375
 41 O     0.00000   -0.05719    0.02167
 42 O    -0.00000    0.04267   -0.00331
 43 Ti   -0.00000    0.00992    0.03139
 44 Ti    0.00000   -0.65021    0.44647
 45 O    -0.06713   -0.09151   -0.13172
 46 O     0.06713   -0.09151   -0.13172
 47 O    -0.00000    0.00332    0.04882
 48 O    -0.00000    0.00539    2.17221
 49 Ti   -0.00000    0.02226   -3.42172
 50 Ti    0.00000   -0.00111    3.05107
 51 O    -2.42836   -0.00221   -0.96309
 52 O     2.42836   -0.00221   -0.96309
 53 O    -0.00000    0.01748    1.13256
 54 O     0.00000   -0.00030   -1.65896
 55 Ti   -0.00000    0.01283    2.12274
 56 Ti    0.00000   -0.19131   -1.33010
 57 O    -0.85177   -0.02514    0.08493
 58 O     0.85177   -0.02514    0.08493
 59 O    -0.00000    0.07846   -0.92366
 60 O    -0.00000    0.03505    0.08189
 61 Ti   -0.00000    0.07273   -0.05706
 62 Ti    0.00000   -0.02769   -0.03011
 63 O     0.01577    0.01200    0.06961
 64 O    -0.01577    0.01200    0.06961
 65 O    -0.00000    0.06061    0.02463
 66 O     0.00000   -0.03118    0.01964
 67 Ti    0.00000   -0.05181   -0.05997
 68 Ti   -0.00000    0.04601   -0.00876
 69 O    -0.07000    0.05123    0.17871
 70 O     0.07000    0.05123    0.17871
 71 O     0.00000   -0.03975    0.06606
 72 N    -0.00000    0.36776   -0.12005
 73 N     0.00000   -0.66785    0.25256
 74 O    -0.00000    0.68516   -0.57075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.816230   25.398754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.904757   25.227354    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.363719   23.752796    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:07:50  -3.04   +inf  -613.538134    3      1      
iter:   2  00:09:51  -3.69  -3.25  -613.492683    3      1      
iter:   3  00:11:50  -4.16  -3.41  -613.505268    3      1      
iter:   4  00:13:45  -4.36  -3.64  -613.498928    3      1      
iter:   5  00:15:47  -4.14  -3.75  -613.509615    3      1      
iter:   6  00:17:44  -3.86  -3.76  -613.491125    3      1      
iter:   7  00:19:40  -4.54  -3.76  -613.495104    2      1      
iter:   8  00:21:36  -4.95  -3.97  -613.498381    2      1      
iter:   9  00:23:30  -5.52  -4.26  -613.498653    2      1      
iter:  10  00:25:29  -5.71  -4.39  -613.498438    2      1      
iter:  11  00:27:26  -5.31  -4.44  -613.498811    3      1      
iter:  12  00:29:20  -5.83  -4.54  -613.498591    2      1      
iter:  13  00:31:16  -6.10  -4.55  -613.498581    2      1      
iter:  14  00:33:13  -6.05  -4.61  -613.498624    2      1      
iter:  15  00:35:10  -6.01  -4.77  -613.498555    2      1      
iter:  16  00:37:08  -6.33  -4.91  -613.498419    2      1      
iter:  17  00:38:59  -6.87  -4.98  -613.498521    2      1      
iter:  18  00:40:50  -7.32  -5.02  -613.498481    2      1      
iter:  19  00:42:45  -6.91  -5.03  -613.498587    2      1      
iter:  20  00:44:39  -6.73  -5.11  -613.498495    2      1      
iter:  21  00:46:33  -7.27  -5.28  -613.498494    2      1      
iter:  22  00:48:23  -7.64  -5.30  -613.498518    2      1      

Converged after 22 iterations.

Dipole moment: (-53.294974, -56.386823, -0.500286) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +657.255662
Potential:     -815.366410
External:        +0.000000
XC:            -486.213249
Entropy (-ST):   -0.265692
Local:          +30.958324
--------------------------
Free energy:   -613.631364
Extrapolated:  -613.498518

Fermi level: -7.14238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50656    0.21655
  0   297     -7.40074    0.20662
  0   298     -6.89513    0.01729
  0   299     -6.77083    0.00528

  1   296     -7.46177    0.42693
  1   297     -7.43886    0.42265
  1   298     -6.94079    0.05224
  1   299     -6.79022    0.01276



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18826
  1 Ti    0.00000   -0.04636   -3.45993
  2 Ti    0.00000   -0.00326    3.04672
  3 O    -2.42670    0.00282   -0.96245
  4 O     2.42670    0.00282   -0.96245
  5 O    -0.00000    0.00139    1.28980
  6 O    -0.00000    0.01234   -1.66127
  7 Ti   -0.00000    0.01964    2.14179
  8 Ti   -0.00000    0.00280   -1.21191
  9 O    -0.86491    0.06638    0.13131
 10 O     0.86491    0.06638    0.13131
 11 O     0.00000   -0.01216   -1.02704
 12 O     0.00000   -0.08096    0.02172
 13 Ti    0.00000   -0.01538   -0.00028
 14 Ti   -0.00000    0.03653   -0.10640
 15 O     0.10688   -0.02236   -0.01169
 16 O    -0.10688   -0.02236   -0.01169
 17 O     0.00000   -0.04901   -0.18649
 18 O     0.00000   -0.05211    0.17226
 19 Ti   -0.00000    0.04673    0.00986
 20 Ru   -0.00000    0.18320   -0.35471
 21 O    -0.03828    0.07812    0.14769
 22 O     0.03828    0.07812    0.14769
 23 O     0.00000   -0.05269   -0.07309
 24 O     0.00000   -0.00990    2.17638
 25 Ti   -0.00000    0.02298   -3.47398
 26 Ti   -0.00000    0.00443    3.04603
 27 O    -2.42447   -0.00038   -0.96098
 28 O     2.42447   -0.00038   -0.96098
 29 O     0.00000   -0.00948    1.20674
 30 O     0.00000   -0.00745   -1.65374
 31 Ti    0.00000   -0.03309    2.14868
 32 Ti   -0.00000    0.18304   -1.43030
 33 O    -0.91871   -0.01276    0.18214
 34 O     0.91871   -0.01276    0.18214
 35 O     0.00000   -0.01718   -0.92916
 36 O     0.00000   -0.06944    0.04805
 37 Ti   -0.00000    0.07343   -0.01991
 38 Ti   -0.00000    0.02625   -0.04620
 39 O     0.05074    0.03061   -0.01356
 40 O    -0.05074    0.03061   -0.01356
 41 O     0.00000   -0.05711    0.02266
 42 O    -0.00000    0.04278   -0.00273
 43 Ti   -0.00000    0.01029    0.03174
 44 Ti    0.00000   -0.65494    0.50286
 45 O    -0.06869   -0.08870   -0.13003
 46 O     0.06869   -0.08870   -0.13003
 47 O    -0.00000    0.00361    0.04797
 48 O    -0.00000    0.00539    2.17196
 49 Ti   -0.00000    0.02226   -3.42235
 50 Ti    0.00000   -0.00111    3.05092
 51 O    -2.42823   -0.00221   -0.96320
 52 O     2.42823   -0.00221   -0.96320
 53 O    -0.00000    0.01748    1.13229
 54 O     0.00000   -0.00030   -1.65890
 55 Ti   -0.00000    0.01283    2.12273
 56 Ti    0.00000   -0.19132   -1.33031
 57 O    -0.85180   -0.02515    0.08506
 58 O     0.85180   -0.02515    0.08506
 59 O    -0.00000    0.07844   -0.92344
 60 O    -0.00000    0.03496    0.08209
 61 Ti   -0.00000    0.07266   -0.05716
 62 Ti    0.00000   -0.02776   -0.02999
 63 O     0.01577    0.01196    0.06984
 64 O    -0.01577    0.01196    0.06984
 65 O    -0.00000    0.06042    0.02538
 66 O     0.00000   -0.03138    0.02027
 67 Ti    0.00000   -0.05241   -0.05947
 68 Ti   -0.00000    0.04739   -0.00902
 69 O    -0.07163    0.04848    0.17925
 70 O     0.07163    0.04848    0.17925
 71 O     0.00000   -0.03957    0.06540
 72 N     0.00000   -0.50864    0.01346
 73 N    -0.00000    0.20116    0.15306
 74 O    -0.00000    0.69132   -0.62194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.818387   25.398746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.909820   25.228188    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.361583   23.753552    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:06:49  -3.79   +inf  -613.480970    3      1      
iter:   2  01:08:46  -4.20  -3.42  -613.516364    3      1      
iter:   3  01:10:45  -4.79  -3.51  -613.500398    3      1      
iter:   4  01:12:43  -4.77  -3.81  -613.494476    3      1      
iter:   5  01:14:42  -4.94  -4.12  -613.502151    2      1      
iter:   6  01:16:38  -4.74  -3.94  -613.496280    3      1      
iter:   7  01:18:36  -5.20  -4.46  -613.498004    2      1      
iter:   8  01:20:32  -5.23  -4.30  -613.496104    2      1      
iter:   9  01:22:30  -5.34  -4.51  -613.496136    3      1      
iter:  10  01:24:27  -5.75  -4.64  -613.496132    2      1      
iter:  11  01:26:23  -5.93  -4.68  -613.496127    2      1      
iter:  12  01:28:20  -5.82  -4.69  -613.496243    2      1      
iter:  13  01:30:16  -6.50  -4.58  -613.495997    2      1      
iter:  14  01:32:12  -6.71  -4.66  -613.496279    2      1      
iter:  15  01:34:05  -5.75  -4.67  -613.496078    2      1      
iter:  16  01:35:55  -6.11  -4.83  -613.496147    2      1      
iter:  17  01:37:44  -6.99  -4.87  -613.496090    2      1      
iter:  18  01:39:33  -6.29  -4.95  -613.496034    2      1      
iter:  19  01:41:20  -6.42  -4.95  -613.495953    2      1      
iter:  20  01:43:03  -6.93  -5.05  -613.496116    2      1      
iter:  21  01:44:49  -6.45  -5.18  -613.496054    2      1      
iter:  22  01:46:34  -6.70  -5.35  -613.496042    2      1      
iter:  23  01:48:13  -6.45  -5.31  -613.496066    2      1      
iter:  24  01:49:49  -7.21  -5.20  -613.496030    2      1      
iter:  25  01:51:23  -7.68  -5.43  -613.496027    2      1      

Converged after 25 iterations.

Dipole moment: (-53.294956, -56.372412, -0.499425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.745445
Potential:     -814.962385
External:        +0.000000
XC:            -486.104909
Entropy (-ST):   -0.265651
Local:          +30.958648
--------------------------
Free energy:   -613.628852
Extrapolated:  -613.496027

Fermi level: -7.14188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50597    0.21654
  0   297     -7.40016    0.20661
  0   298     -6.89451    0.01727
  0   299     -6.77030    0.00528

  1   296     -7.46123    0.42693
  1   297     -7.43826    0.42263
  1   298     -6.94020    0.05220
  1   299     -6.78969    0.01275



Forces in eV/Ang:
  0 O    -0.00000    0.00559    2.18864
  1 Ti    0.00000   -0.04636   -3.45959
  2 Ti    0.00000   -0.00326    3.04655
  3 O    -2.42678    0.00282   -0.96219
  4 O     2.42678    0.00282   -0.96219
  5 O    -0.00000    0.00139    1.29032
  6 O    -0.00000    0.01234   -1.66109
  7 Ti   -0.00000    0.01965    2.14159
  8 Ti   -0.00000    0.00279   -1.21200
  9 O    -0.86491    0.06638    0.13128
 10 O     0.86491    0.06638    0.13128
 11 O     0.00000   -0.01217   -1.02707
 12 O     0.00000   -0.08095    0.02177
 13 Ti    0.00000   -0.01482   -0.00052
 14 Ti   -0.00000    0.03649   -0.10707
 15 O     0.10698   -0.02244   -0.01181
 16 O    -0.10698   -0.02244   -0.01181
 17 O     0.00000   -0.04902   -0.18728
 18 O     0.00000   -0.05206    0.17165
 19 Ti   -0.00000    0.04724    0.01029
 20 Ru   -0.00000    0.18203   -0.35084
 21 O    -0.03812    0.07697    0.14632
 22 O     0.03812    0.07697    0.14632
 23 O     0.00000   -0.05240   -0.07272
 24 O     0.00000   -0.00991    2.17677
 25 Ti   -0.00000    0.02297   -3.47364
 26 Ti   -0.00000    0.00442    3.04586
 27 O    -2.42455   -0.00038   -0.96072
 28 O     2.42455   -0.00038   -0.96072
 29 O     0.00000   -0.00949    1.20729
 30 O     0.00000   -0.00745   -1.65357
 31 Ti    0.00000   -0.03311    2.14847
 32 Ti   -0.00000    0.18304   -1.43044
 33 O    -0.91871   -0.01276    0.18210
 34 O     0.91871   -0.01276    0.18210
 35 O     0.00000   -0.01718   -0.92920
 36 O     0.00000   -0.06936    0.04819
 37 Ti   -0.00000    0.07266   -0.02033
 38 Ti   -0.00000    0.02604   -0.04712
 39 O     0.05082    0.03068   -0.01374
 40 O    -0.05082    0.03068   -0.01374
 41 O     0.00000   -0.05698    0.02280
 42 O    -0.00000    0.04286   -0.00331
 43 Ti   -0.00000    0.00987    0.03202
 44 Ti    0.00000   -0.66469    0.54072
 45 O    -0.06964   -0.08655   -0.13217
 46 O     0.06964   -0.08655   -0.13217
 47 O    -0.00000    0.00408    0.04782
 48 O    -0.00000    0.00540    2.17235
 49 Ti   -0.00000    0.02226   -3.42201
 50 Ti    0.00000   -0.00111    3.05075
 51 O    -2.42832   -0.00221   -0.96294
 52 O     2.42832   -0.00221   -0.96294
 53 O    -0.00000    0.01748    1.13283
 54 O     0.00000   -0.00030   -1.65873
 55 Ti   -0.00000    0.01283    2.12250
 56 Ti    0.00000   -0.19131   -1.33044
 57 O    -0.85180   -0.02514    0.08501
 58 O     0.85180   -0.02514    0.08501
 59 O    -0.00000    0.07844   -0.92348
 60 O    -0.00000    0.03493    0.08223
 61 Ti   -0.00000    0.07277   -0.05817
 62 Ti    0.00000   -0.02750   -0.03085
 63 O     0.01592    0.01199    0.06967
 64 O    -0.01592    0.01199    0.06967
 65 O    -0.00000    0.06029    0.02564
 66 O     0.00000   -0.03167    0.01983
 67 Ti    0.00000   -0.05201   -0.05937
 68 Ti   -0.00000    0.05097   -0.00988
 69 O    -0.07250    0.04691    0.17999
 70 O     0.07250    0.04691    0.17999
 71 O     0.00000   -0.04062    0.06568
 72 N     0.00000   -0.13036   -0.05073
 73 N     0.00000   -0.20353    0.20289
 74 O    -0.00000    0.68459   -0.65522

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.818398   25.396805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.909727   25.228349    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.359194   23.754672    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:37  -4.39   +inf  -613.493185    2      1      
iter:   2  01:59:33  -4.97  -4.46  -613.494354    2      1      
iter:   3  02:01:30  -5.29  -4.52  -613.493736    2      1      
iter:   4  02:03:25  -5.47  -4.64  -613.494028    2      1      
iter:   5  02:05:21  -5.53  -4.74  -613.493903    2      1      
iter:   6  02:07:16  -5.45  -4.91  -613.493874    2      1      
iter:   7  02:09:13  -6.02  -4.98  -613.493898    2      1      
iter:   8  02:11:09  -5.93  -5.10  -613.493803    2      1      
iter:   9  02:13:06  -6.01  -5.14  -613.493849    2      1      
iter:  10  02:15:01  -6.37  -5.27  -613.493861    2      1      
iter:  11  02:16:57  -6.43  -5.29  -613.493857    2      1      
iter:  12  02:18:49  -6.91  -5.47  -613.493795    2      1      
iter:  13  02:20:37  -7.08  -5.49  -613.493894    2      1      
iter:  14  02:22:20  -7.33  -5.53  -613.493837    2      1      
iter:  15  02:23:58  -7.19  -5.62  -613.493845    2      1      
iter:  16  02:25:42  -7.74  -5.65  -613.493847    2      1      

Converged after 16 iterations.

Dipole moment: (-53.294966, -56.371275, -0.500767) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.699787
Potential:     -814.924205
External:        +0.000000
XC:            -486.096019
Entropy (-ST):   -0.265456
Local:          +30.959318
--------------------------
Free energy:   -613.626575
Extrapolated:  -613.493847

Fermi level: -7.14289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50709    0.21655
  0   297     -7.40129    0.20663
  0   298     -6.89534    0.01724
  0   299     -6.77125    0.00528

  1   296     -7.46236    0.42695
  1   297     -7.43939    0.42265
  1   298     -6.94103    0.05212
  1   299     -6.79065    0.01275



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18878
  1 Ti    0.00000   -0.04636   -3.45976
  2 Ti    0.00000   -0.00326    3.04660
  3 O    -2.42682    0.00282   -0.96223
  4 O     2.42682    0.00282   -0.96223
  5 O    -0.00000    0.00139    1.29036
  6 O    -0.00000    0.01235   -1.66099
  7 Ti   -0.00000    0.01961    2.14139
  8 Ti   -0.00000    0.00280   -1.21243
  9 O    -0.86491    0.06637    0.13134
 10 O     0.86491    0.06637    0.13134
 11 O     0.00000   -0.01216   -1.02692
 12 O     0.00000   -0.08095    0.02188
 13 Ti    0.00000   -0.01458   -0.00071
 14 Ti   -0.00000    0.03655   -0.10708
 15 O     0.10686   -0.02257   -0.01174
 16 O    -0.10686   -0.02257   -0.01174
 17 O     0.00000   -0.04898   -0.18779
 18 O     0.00000   -0.05197    0.17210
 19 Ti   -0.00000    0.04794    0.00950
 20 Ru   -0.00000    0.18230   -0.35132
 21 O    -0.03799    0.07617    0.14648
 22 O     0.03799    0.07617    0.14648
 23 O     0.00000   -0.05228   -0.07408
 24 O     0.00000   -0.00991    2.17691
 25 Ti   -0.00000    0.02298   -3.47382
 26 Ti   -0.00000    0.00443    3.04592
 27 O    -2.42459   -0.00038   -0.96076
 28 O     2.42459   -0.00038   -0.96076
 29 O     0.00000   -0.00949    1.20732
 30 O     0.00000   -0.00745   -1.65347
 31 Ti    0.00000   -0.03306    2.14828
 32 Ti   -0.00000    0.18309   -1.43085
 33 O    -0.91871   -0.01275    0.18217
 34 O     0.91871   -0.01275    0.18217
 35 O     0.00000   -0.01716   -0.92900
 36 O     0.00000   -0.06926    0.04846
 37 Ti   -0.00000    0.07233   -0.02038
 38 Ti   -0.00000    0.02593   -0.04733
 39 O     0.05068    0.03079   -0.01367
 40 O    -0.05068    0.03079   -0.01367
 41 O     0.00000   -0.05677    0.02387
 42 O    -0.00000    0.04301   -0.00280
 43 Ti   -0.00000    0.00927    0.03173
 44 Ti    0.00000   -0.67807    0.59280
 45 O    -0.07118   -0.08429   -0.13303
 46 O     0.07118   -0.08429   -0.13303
 47 O    -0.00000    0.00477    0.04724
 48 O    -0.00000    0.00539    2.17249
 49 Ti   -0.00000    0.02226   -3.42217
 50 Ti    0.00000   -0.00111    3.05081
 51 O    -2.42836   -0.00221   -0.96298
 52 O     2.42836   -0.00221   -0.96298
 53 O    -0.00000    0.01748    1.13286
 54 O     0.00000   -0.00029   -1.65862
 55 Ti   -0.00000    0.01283    2.12236
 56 Ti    0.00000   -0.19137   -1.33083
 57 O    -0.85181   -0.02515    0.08510
 58 O     0.85181   -0.02515    0.08510
 59 O    -0.00000    0.07842   -0.92328
 60 O    -0.00000    0.03488    0.08248
 61 Ti   -0.00000    0.07267   -0.05870
 62 Ti    0.00000   -0.02744   -0.03113
 63 O     0.01596    0.01200    0.06980
 64 O    -0.01596    0.01200    0.06980
 65 O    -0.00000    0.05997    0.02667
 66 O     0.00000   -0.03202    0.02046
 67 Ti    0.00000   -0.05203   -0.05977
 68 Ti   -0.00000    0.05405   -0.01152
 69 O    -0.07383    0.04446    0.18196
 70 O     0.07383    0.04446    0.18196
 71 O     0.00000   -0.04121    0.06499
 72 N     0.00000   -0.18971   -0.01698
 73 N     0.00000   -0.14248    0.18989
 74 O    -0.00000    0.69291   -0.71177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.818394   25.389111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.911166   25.229093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.346974   23.758464    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:50  -3.10   +inf  -613.467902    3      1      
iter:   2  02:50:46  -3.65  -3.46  -613.499008    3      1      
iter:   3  02:52:42  -4.01  -3.55  -613.485203    3      1      
iter:   4  02:54:40  -4.14  -3.84  -613.480647    3      1      
iter:   5  02:56:37  -4.29  -4.08  -613.486874    2      1      
iter:   6  02:58:35  -4.36  -3.95  -613.482898    3      1      
iter:   7  03:00:32  -4.80  -4.29  -613.483151    2      1      
iter:   8  03:02:25  -4.72  -4.30  -613.482080    2      1      
iter:   9  03:04:22  -4.92  -4.38  -613.482059    3      1      
iter:  10  03:06:16  -5.09  -4.58  -613.482049    2      1      
iter:  11  03:08:10  -5.54  -4.66  -613.482233    2      1      
iter:  12  03:10:06  -5.73  -4.73  -613.481837    2      1      
iter:  13  03:12:02  -5.92  -4.85  -613.482230    2      1      
iter:  14  03:13:57  -6.09  -4.96  -613.482092    2      1      
iter:  15  03:15:48  -6.37  -5.02  -613.482092    2      1      
iter:  16  03:17:38  -6.72  -5.04  -613.482086    2      1      
iter:  17  03:19:26  -6.96  -5.13  -613.482186    2      1      
iter:  18  03:21:15  -6.99  -5.19  -613.481989    2      1      
iter:  19  03:23:03  -7.23  -5.22  -613.482155    2      1      
iter:  20  03:24:53  -7.01  -5.42  -613.482086    2      1      
iter:  21  03:26:36  -7.66  -5.59  -613.482096    2      1      

Converged after 21 iterations.

Dipole moment: (-53.294961, -56.366705, -0.503072) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +656.273326
Potential:     -814.579624
External:        +0.000000
XC:            -486.004068
Entropy (-ST):   -0.264794
Local:          +30.960667
--------------------------
Free energy:   -613.614493
Extrapolated:  -613.482096

Fermi level: -7.14490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50923    0.21656
  0   297     -7.40347    0.20665
  0   298     -6.89661    0.01713
  0   299     -6.77302    0.00526

  1   296     -7.46462    0.42699
  1   297     -7.44153    0.42268
  1   298     -6.94236    0.05181
  1   299     -6.79246    0.01272



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.18911
  1 Ti    0.00000   -0.04636   -3.46051
  2 Ti    0.00000   -0.00326    3.04583
  3 O    -2.42706    0.00282   -0.96223
  4 O     2.42706    0.00282   -0.96223
  5 O    -0.00000    0.00139    1.29124
  6 O    -0.00000    0.01235   -1.66024
  7 Ti   -0.00000    0.01967    2.14069
  8 Ti   -0.00000    0.00279   -1.21362
  9 O    -0.86489    0.06637    0.13162
 10 O     0.86489    0.06637    0.13162
 11 O     0.00000   -0.01217   -1.02621
 12 O     0.00000   -0.08095    0.02274
 13 Ti    0.00000   -0.01252   -0.00137
 14 Ti   -0.00000    0.03658   -0.10800
 15 O     0.10659   -0.02308   -0.01151
 16 O    -0.10659   -0.02308   -0.01151
 17 O     0.00000   -0.04898   -0.19144
 18 O     0.00000   -0.05168    0.17260
 19 Ti   -0.00000    0.05109    0.00992
 20 Ru   -0.00000    0.18205   -0.34394
 21 O    -0.03753    0.07188    0.14604
 22 O     0.03753    0.07188    0.14604
 23 O     0.00000   -0.05149   -0.07615
 24 O     0.00000   -0.00991    2.17723
 25 Ti   -0.00000    0.02296   -3.47457
 26 Ti   -0.00000    0.00443    3.04514
 27 O    -2.42483   -0.00038   -0.96075
 28 O     2.42483   -0.00038   -0.96075
 29 O     0.00000   -0.00949    1.20824
 30 O     0.00000   -0.00746   -1.65272
 31 Ti    0.00000   -0.03314    2.14758
 32 Ti   -0.00000    0.18307   -1.43219
 33 O    -0.91869   -0.01274    0.18245
 34 O     0.91869   -0.01274    0.18245
 35 O     0.00000   -0.01709   -0.92820
 36 O     0.00000   -0.06882    0.04986
 37 Ti   -0.00000    0.06983   -0.02099
 38 Ti   -0.00000    0.02511   -0.04920
 39 O     0.05042    0.03127   -0.01348
 40 O    -0.05042    0.03127   -0.01348
 41 O     0.00000   -0.05604    0.02705
 42 O    -0.00000    0.04366   -0.00163
 43 Ti   -0.00000    0.00667    0.03362
 44 Ti    0.00000   -0.73818    0.77043
 45 O    -0.07738   -0.07468   -0.13869
 46 O     0.07738   -0.07468   -0.13869
 47 O    -0.00000    0.00736    0.04640
 48 O    -0.00000    0.00539    2.17281
 49 Ti   -0.00000    0.02227   -3.42294
 50 Ti    0.00000   -0.00111    3.05004
 51 O    -2.42860   -0.00221   -0.96297
 52 O     2.42860   -0.00221   -0.96297
 53 O    -0.00000    0.01748    1.13377
 54 O     0.00000   -0.00029   -1.65788
 55 Ti   -0.00000    0.01284    2.12164
 56 Ti    0.00000   -0.19135   -1.33211
 57 O    -0.85178   -0.02515    0.08538
 58 O     0.85178   -0.02515    0.08538
 59 O    -0.00000    0.07837   -0.92246
 60 O    -0.00000    0.03471    0.08367
 61 Ti   -0.00000    0.07241   -0.06174
 62 Ti    0.00000   -0.02657   -0.03314
 63 O     0.01631    0.01200    0.07022
 64 O    -0.01631    0.01200    0.07022
 65 O    -0.00000    0.05882    0.03047
 66 O     0.00000   -0.03353    0.02189
 67 Ti    0.00000   -0.05122   -0.05975
 68 Ti   -0.00000    0.07050   -0.01744
 69 O    -0.07843    0.03443    0.19022
 70 O     0.07843    0.03443    0.19022
 71 O     0.00000   -0.04463    0.06465
 72 N     0.00000   -0.17375    0.02919
 73 N     0.00000   -0.17460    0.19830
 74 O    -0.00000    0.80077   -0.89852

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.816228   25.367333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.912210   25.230009    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.310208   23.767935    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:51:13  -2.19   +inf  -613.413102    4      1      
iter:   2  03:53:11  -2.75  -3.01  -613.501819    3      1      
iter:   3  03:55:08  -3.12  -3.12  -613.462667    3      1      
iter:   4  03:57:03  -3.23  -3.32  -613.423017    3      1      
iter:   5  03:58:58  -3.37  -3.40  -613.477701    3      1      
iter:   6  04:00:51  -3.53  -3.28  -613.445439    3      1      
iter:   7  04:02:45  -3.74  -3.73  -613.445590    2      1      
iter:   8  04:04:41  -3.94  -3.78  -613.438241    3      1      
iter:   9  04:06:37  -4.01  -3.96  -613.436347    3      1      
iter:  10  04:08:30  -4.09  -3.99  -613.439719    3      1      
iter:  11  04:10:26  -4.68  -4.18  -613.438601    2      1      
iter:  12  04:12:22  -4.75  -4.29  -613.440767    2      1      
iter:  13  04:14:17  -5.02  -4.36  -613.439728    2      1      
iter:  14  04:16:12  -5.20  -4.50  -613.439565    2      1      
iter:  15  04:18:06  -5.58  -4.57  -613.439524    2      1      
iter:  16  04:20:02  -5.81  -4.65  -613.439525    2      1      
iter:  17  04:21:54  -5.67  -4.70  -613.439471    2      1      
iter:  18  04:23:42  -5.86  -4.74  -613.439816    2      1      
iter:  19  04:25:28  -6.52  -5.01  -613.439600    2      1      
iter:  20  04:27:05  -6.82  -5.06  -613.439691    2      1      
iter:  21  04:28:46  -6.74  -5.14  -613.439612    2      1      
iter:  22  04:30:26  -7.04  -5.36  -613.439634    2      1      
iter:  23  04:32:09  -7.31  -5.43  -613.439631    2      1      
iter:  24  04:33:48  -7.47  -5.48  -613.439615    2      1      

Converged after 24 iterations.

Dipole moment: (-53.295001, -56.367203, -0.507917) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +655.187565
Potential:     -813.689796
External:        +0.000000
XC:            -485.768914
Entropy (-ST):   -0.262786
Local:          +30.962922
--------------------------
Free energy:   -613.571008
Extrapolated:  -613.439615

Fermi level: -7.14878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51360    0.21658
  0   297     -7.40796    0.20674
  0   298     -6.89821    0.01677
  0   299     -6.77620    0.00523

  1   296     -7.46935    0.42713
  1   297     -7.44590    0.42278
  1   298     -6.94414    0.05085
  1   299     -6.79576    0.01265



Forces in eV/Ang:
  0 O    -0.00000    0.00560    2.19009
  1 Ti    0.00000   -0.04639   -3.46320
  2 Ti    0.00000   -0.00326    3.04416
  3 O    -2.42753    0.00283   -0.96190
  4 O     2.42753    0.00283   -0.96190
  5 O    -0.00000    0.00141    1.29355
  6 O    -0.00000    0.01236   -1.65819
  7 Ti   -0.00000    0.01976    2.13856
  8 Ti   -0.00000    0.00275   -1.21740
  9 O    -0.86490    0.06632    0.13237
 10 O     0.86490    0.06632    0.13237
 11 O     0.00000   -0.01216   -1.02408
 12 O     0.00000   -0.08088    0.02526
 13 Ti    0.00000   -0.00613   -0.00300
 14 Ti   -0.00000    0.03662   -0.11079
 15 O     0.10582   -0.02464   -0.01070
 16 O    -0.10582   -0.02464   -0.01070
 17 O     0.00000   -0.04917   -0.20132
 18 O     0.00000   -0.05087    0.17476
 19 Ti   -0.00000    0.06057    0.00950
 20 Ru   -0.00000    0.18278   -0.32523
 21 O    -0.03543    0.05799    0.14345
 22 O     0.03543    0.05799    0.14345
 23 O     0.00000   -0.04932   -0.08131
 24 O     0.00000   -0.00991    2.17821
 25 Ti   -0.00000    0.02296   -3.47729
 26 Ti   -0.00000    0.00444    3.04349
 27 O    -2.42530   -0.00038   -0.96042
 28 O     2.42530   -0.00038   -0.96042
 29 O     0.00000   -0.00948    1.21072
 30 O     0.00000   -0.00746   -1.65070
 31 Ti    0.00000   -0.03325    2.14542
 32 Ti   -0.00000    0.18305   -1.43647
 33 O    -0.91869   -0.01266    0.18321
 34 O     0.91869   -0.01266    0.18321
 35 O     0.00000   -0.01690   -0.92563
 36 O     0.00000   -0.06738    0.05381
 37 Ti   -0.00000    0.06192   -0.02245
 38 Ti   -0.00000    0.02274   -0.05512
 39 O     0.04966    0.03268   -0.01281
 40 O    -0.04966    0.03268   -0.01281
 41 O     0.00000   -0.05370    0.03698
 42 O    -0.00000    0.04567    0.00265
 43 Ti    0.00000   -0.00103    0.03786
 44 Ti    0.00000   -0.91485    1.24453
 45 O    -0.09517   -0.04554   -0.15618
 46 O     0.09517   -0.04554   -0.15618
 47 O    -0.00000    0.01639    0.04610
 48 O    -0.00000    0.00539    2.17378
 49 Ti   -0.00000    0.02230   -3.42568
 50 Ti    0.00000   -0.00111    3.04839
 51 O    -2.42907   -0.00221   -0.96263
 52 O     2.42907   -0.00221   -0.96263
 53 O    -0.00000    0.01746    1.13622
 54 O     0.00000   -0.00030   -1.65585
 55 Ti   -0.00000    0.01286    2.11939
 56 Ti    0.00000   -0.19130   -1.33624
 57 O    -0.85177   -0.02517    0.08610
 58 O     0.85177   -0.02517    0.08610
 59 O    -0.00000    0.07820   -0.91992
 60 O    -0.00000    0.03399    0.08724
 61 Ti   -0.00000    0.07186   -0.07058
 62 Ti    0.00000   -0.02394   -0.03912
 63 O     0.01743    0.01209    0.07151
 64 O    -0.01743    0.01209    0.07151
 65 O    -0.00000    0.05528    0.04233
 66 O     0.00000   -0.03837    0.02708
 67 Ti    0.00000   -0.04893   -0.05906
 68 Ti   -0.00000    0.11736   -0.03484
 69 O    -0.09231    0.00490    0.21703
 70 O     0.09231    0.00490    0.21703
 71 O     0.00000   -0.05578    0.06510
 72 N     0.00000   -0.16922    0.00919
 73 N     0.00000   -0.20734    0.22334
 74 O    -0.00000    1.01763   -1.40333

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.814335   25.344183    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.913001   25.230268    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.270856   23.775108    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:58:21  -2.18   +inf  -613.362172    4      1      
iter:   2  05:00:20  -2.75  -3.05  -613.439809    3      1      
iter:   3  05:02:17  -3.10  -3.15  -613.405669    3      1      
iter:   4  05:04:14  -3.21  -3.36  -613.373503    3      1      
iter:   5  05:06:11  -3.40  -3.45  -613.419433    3      1      
iter:   6  05:08:05  -3.52  -3.33  -613.393296    3      1      
iter:   7  05:10:02  -3.77  -3.77  -613.391500    2      1      
iter:   8  05:11:57  -3.86  -3.87  -613.387541    3      1      
iter:   9  05:13:51  -4.05  -3.98  -613.386248    3      1      
iter:  10  05:15:49  -4.11  -4.07  -613.388401    3      1      
iter:  11  05:17:45  -4.66  -4.21  -613.387506    2      1      
iter:  12  05:19:42  -4.88  -4.26  -613.388488    3      1      
iter:  13  05:21:40  -4.99  -4.37  -613.388041    2      1      
iter:  14  05:23:36  -4.65  -4.52  -613.388647    2      1      
iter:  15  05:25:31  -5.09  -4.40  -613.388132    3      1      
iter:  16  05:27:25  -5.18  -4.65  -613.388177    2      1      
iter:  17  05:29:18  -5.81  -4.69  -613.388126    2      1      
iter:  18  05:31:08  -6.15  -4.80  -613.388319    2      1      
iter:  19  05:32:55  -6.22  -4.87  -613.388112    2      1      
iter:  20  05:34:44  -6.58  -4.97  -613.388324    2      1      
iter:  21  05:36:29  -6.74  -5.00  -613.388234    2      1      
iter:  22  05:38:19  -6.89  -5.10  -613.388196    2      1      
iter:  23  05:39:59  -7.05  -5.14  -613.388299    2      1      
iter:  24  05:41:29  -6.96  -5.19  -613.388221    2      1      
iter:  25  05:43:06  -7.33  -5.54  -613.388247    2      1      
iter:  26  05:44:41  -7.55  -5.71  -613.388230    2      1      

Converged after 26 iterations.

Dipole moment: (-53.295022, -56.364958, -0.509839) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +654.284380
Potential:     -812.940535
External:        +0.000000
XC:            -485.567334
Entropy (-ST):   -0.260635
Local:          +30.965577
--------------------------
Free energy:   -613.518548
Extrapolated:  -613.388230

Fermi level: -7.14979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51523    0.21662
  0   297     -7.40971    0.20685
  0   298     -6.89681    0.01640
  0   299     -6.77652    0.00519

  1   296     -7.47132    0.42729
  1   297     -7.44753    0.42291
  1   298     -6.94291    0.04985
  1   299     -6.79618    0.01258



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19153
  1 Ti    0.00000   -0.04640   -3.46576
  2 Ti    0.00000   -0.00326    3.04300
  3 O    -2.42804    0.00283   -0.96124
  4 O     2.42804    0.00283   -0.96124
  5 O    -0.00000    0.00142    1.29583
  6 O    -0.00000    0.01237   -1.65633
  7 Ti   -0.00000    0.01983    2.13607
  8 Ti   -0.00000    0.00270   -1.22151
  9 O    -0.86496    0.06629    0.13300
 10 O     0.86496    0.06629    0.13300
 11 O     0.00000   -0.01217   -1.02195
 12 O     0.00000   -0.08088    0.02768
 13 Ti   -0.00000    0.00037   -0.00506
 14 Ti   -0.00000    0.03669   -0.11410
 15 O     0.10498   -0.02626   -0.01014
 16 O    -0.10498   -0.02626   -0.01014
 17 O     0.00000   -0.04956   -0.21166
 18 O     0.00000   -0.05003    0.17728
 19 Ti   -0.00000    0.07060    0.00709
 20 Ru   -0.00000    0.18549   -0.30819
 21 O    -0.03270    0.04318    0.13996
 22 O     0.03270    0.04318    0.13996
 23 O     0.00000   -0.04720   -0.08689
 24 O     0.00000   -0.00991    2.17968
 25 Ti   -0.00000    0.02295   -3.47988
 26 Ti   -0.00000    0.00445    3.04235
 27 O    -2.42580   -0.00039   -0.95976
 28 O     2.42580   -0.00039   -0.95976
 29 O     0.00000   -0.00947    1.21318
 30 O     0.00000   -0.00747   -1.64885
 31 Ti    0.00000   -0.03335    2.14290
 32 Ti   -0.00000    0.18307   -1.44109
 33 O    -0.91874   -0.01261    0.18384
 34 O     0.91874   -0.01261    0.18384
 35 O     0.00000   -0.01672   -0.92317
 36 O     0.00000   -0.06604    0.05778
 37 Ti   -0.00000    0.05407   -0.02408
 38 Ti   -0.00000    0.02034   -0.06165
 39 O     0.04881    0.03409   -0.01238
 40 O    -0.04881    0.03409   -0.01238
 41 O     0.00000   -0.05135    0.04692
 42 O    -0.00000    0.04766    0.00733
 43 Ti    0.00000   -0.00988    0.03969
 44 Ti    0.00000   -1.09925    1.62859
 45 O    -0.11185   -0.01660   -0.17682
 46 O     0.11185   -0.01660   -0.17682
 47 O    -0.00000    0.02606    0.04727
 48 O    -0.00000    0.00539    2.17523
 49 Ti   -0.00000    0.02232   -3.42829
 50 Ti    0.00000   -0.00112    3.04725
 51 O    -2.42958   -0.00221   -0.96198
 52 O     2.42958   -0.00221   -0.96198
 53 O    -0.00000    0.01745    1.13863
 54 O     0.00000   -0.00030   -1.65401
 55 Ti   -0.00000    0.01289    2.11680
 56 Ti    0.00000   -0.19130   -1.34066
 57 O    -0.85181   -0.02519    0.08668
 58 O     0.85181   -0.02519    0.08668
 59 O    -0.00000    0.07806   -0.91746
 60 O    -0.00000    0.03342    0.09083
 61 Ti   -0.00000    0.07108   -0.07974
 62 Ti    0.00000   -0.02130   -0.04569
 63 O     0.01851    0.01222    0.07269
 64 O    -0.01851    0.01222    0.07269
 65 O    -0.00000    0.05156    0.05454
 66 O     0.00000   -0.04349    0.03269
 67 Ti    0.00000   -0.04584   -0.06105
 68 Ti   -0.00000    0.16555   -0.05468
 69 O    -0.10458   -0.02366    0.24380
 70 O     0.10458   -0.02366    0.24380
 71 O     0.00000   -0.06746    0.06574
 72 N     0.00000   -0.16339   -0.07069
 73 N     0.00000   -0.22247    0.25564
 74 O    -0.00000    1.10565   -1.78847

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.811873   25.320658    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.913121   25.230282    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.231330   23.781249    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:58:14  -2.17   +inf  -613.303942    4      1      
iter:   2  06:00:02  -2.74  -3.04  -613.383483    3      1      
iter:   3  06:01:50  -3.10  -3.14  -613.348213    3      1      
iter:   4  06:03:39  -3.19  -3.36  -613.313416    3      1      
iter:   5  06:05:27  -3.42  -3.41  -613.361406    3      1      
iter:   6  06:07:17  -3.55  -3.33  -613.335193    3      1      
iter:   7  06:09:08  -3.77  -3.77  -613.333875    3      1      
iter:   8  06:10:56  -3.86  -3.86  -613.329642    3      1      
iter:   9  06:12:45  -4.06  -3.99  -613.328385    3      1      
iter:  10  06:14:35  -4.12  -4.09  -613.330439    3      1      
iter:  11  06:16:24  -4.66  -4.20  -613.329570    2      1      
iter:  12  06:18:12  -4.84  -4.26  -613.330635    3      1      
iter:  13  06:20:02  -4.97  -4.36  -613.330164    2      1      
iter:  14  06:21:52  -4.75  -4.53  -613.330636    2      1      
iter:  15  06:23:42  -5.16  -4.43  -613.330019    3      1      
iter:  16  06:25:32  -5.58  -4.66  -613.330084    2      1      
iter:  17  06:27:13  -5.66  -4.75  -613.330218    2      1      
iter:  18  06:28:53  -6.14  -4.78  -613.330402    2      1      
iter:  19  06:30:24  -6.23  -4.96  -613.330136    2      1      
iter:  20  06:31:55  -6.45  -5.07  -613.330323    2      1      
iter:  21  06:33:25  -6.61  -5.16  -613.330301    2      1      
iter:  22  06:34:55  -6.93  -5.25  -613.330311    2      1      
iter:  23  06:36:26  -7.05  -5.37  -613.330308    2      1      
iter:  24  06:37:57  -6.94  -5.47  -613.330288    2      1      
iter:  25  06:39:27  -7.46  -5.58  -613.330310    2      1      

Converged after 25 iterations.

Dipole moment: (-53.295025, -56.365724, -0.510104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +653.399127
Potential:     -812.203805
External:        +0.000000
XC:            -485.365456
Entropy (-ST):   -0.258465
Local:          +30.969056
--------------------------
Free energy:   -613.459542
Extrapolated:  -613.330310

Fermi level: -7.14926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51539    0.21665
  0   297     -7.40999    0.20696
  0   298     -6.89381    0.01603
  0   299     -6.77526    0.00516

  1   296     -7.47184    0.42746
  1   297     -7.44768    0.42305
  1   298     -6.94007    0.04884
  1   299     -6.79502    0.01250



Forces in eV/Ang:
  0 O    -0.00000    0.00561    2.19285
  1 Ti    0.00000   -0.04642   -3.46838
  2 Ti    0.00000   -0.00327    3.04139
  3 O    -2.42878    0.00285   -0.96081
  4 O     2.42878    0.00285   -0.96081
  5 O    -0.00000    0.00144    1.29858
  6 O    -0.00000    0.01238   -1.65397
  7 Ti   -0.00000    0.01995    2.13379
  8 Ti   -0.00000    0.00266   -1.22552
  9 O    -0.86493    0.06626    0.13392
 10 O     0.86493    0.06626    0.13392
 11 O     0.00000   -0.01216   -1.01949
 12 O     0.00000   -0.08079    0.03035
 13 Ti   -0.00000    0.00736   -0.00666
 14 Ti   -0.00000    0.03671   -0.11779
 15 O     0.10388   -0.02796   -0.00928
 16 O    -0.10388   -0.02796   -0.00928
 17 O     0.00000   -0.05042   -0.22355
 18 O     0.00000   -0.04892    0.18057
 19 Ti   -0.00000    0.08125    0.00523
 20 Ru   -0.00000    0.18794   -0.28865
 21 O    -0.02974    0.02791    0.13740
 22 O     0.02974    0.02791    0.13740
 23 O     0.00000   -0.04478   -0.09239
 24 O     0.00000   -0.00992    2.18101
 25 Ti   -0.00000    0.02295   -3.48252
 26 Ti   -0.00000    0.00445    3.04075
 27 O    -2.42655   -0.00040   -0.95933
 28 O     2.42655   -0.00040   -0.95933
 29 O     0.00000   -0.00948    1.21611
 30 O     0.00000   -0.00748   -1.64653
 31 Ti    0.00000   -0.03351    2.14059
 32 Ti   -0.00000    0.18304   -1.44565
 33 O    -0.91870   -0.01254    0.18476
 34 O     0.91870   -0.01254    0.18476
 35 O     0.00000   -0.01653   -0.92022
 36 O     0.00000   -0.06455    0.06208
 37 Ti   -0.00000    0.04563   -0.02551
 38 Ti   -0.00000    0.01777   -0.06875
 39 O     0.04773    0.03567   -0.01167
 40 O    -0.04773    0.03567   -0.01167
 41 O     0.00000   -0.04869    0.05718
 42 O    -0.00000    0.04967    0.01268
 43 Ti    0.00000   -0.02009    0.04155
 44 Ti    0.00000   -1.29160    1.96558
 45 O    -0.12788    0.01233   -0.19655
 46 O     0.12788    0.01233   -0.19655
 47 O    -0.00000    0.03555    0.04874
 48 O    -0.00000    0.00539    2.17657
 49 Ti   -0.00000    0.02234   -3.43096
 50 Ti    0.00000   -0.00113    3.04565
 51 O    -2.43033   -0.00222   -0.96155
 52 O     2.43033   -0.00222   -0.96155
 53 O    -0.00000    0.01744    1.14152
 54 O     0.00000   -0.00030   -1.65169
 55 Ti   -0.00000    0.01292    2.11439
 56 Ti    0.00000   -0.19124   -1.34503
 57 O    -0.85173   -0.02521    0.08757
 58 O     0.85173   -0.02521    0.08757
 59 O    -0.00000    0.07788   -0.91459
 60 O    -0.00000    0.03262    0.09464
 61 Ti   -0.00000    0.07037   -0.08903
 62 Ti    0.00000   -0.01838   -0.05266
 63 O     0.01954    0.01225    0.07407
 64 O    -0.01954    0.01225    0.07407
 65 O    -0.00000    0.04770    0.06696
 66 O     0.00000   -0.04896    0.03889
 67 Ti    0.00000   -0.04179   -0.06395
 68 Ti   -0.00000    0.21586   -0.07489
 69 O    -0.11677   -0.05351    0.26979
 70 O     0.11677   -0.05351    0.26979
 71 O     0.00000   -0.07929    0.06659
 72 N     0.00000   -0.15287   -0.06280
 73 N     0.00000   -0.29478    0.29012
 74 O    -0.00000    1.28229   -2.18632

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.810822   25.311410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.912156   25.228925    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.213446   23.781112    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:12  -2.96   +inf  -613.300562    3      1      
iter:   2  06:52:01  -3.62  -3.74  -613.312651    3      1      
iter:   3  06:53:52  -3.93  -3.82  -613.307624    3      1      
iter:   4  06:55:40  -4.05  -4.02  -613.307303    3      1      
iter:   5  06:57:29  -4.27  -4.16  -613.308279    2      1      
iter:   6  06:59:17  -4.38  -4.22  -613.307608    2      1      
iter:   7  07:01:04  -4.64  -4.36  -613.307747    2      1      
iter:   8  07:02:50  -4.73  -4.53  -613.307565    2      1      
iter:   9  07:04:36  -5.10  -4.66  -613.307797    2      1      
iter:  10  07:06:22  -5.25  -4.75  -613.307612    2      1      
iter:  11  07:08:08  -5.50  -4.73  -613.307800    2      1      
iter:  12  07:09:54  -5.70  -4.84  -613.307611    2      1      
iter:  13  07:11:36  -5.84  -4.94  -613.307634    2      1      
iter:  14  07:13:16  -6.25  -4.93  -613.307454    2      1      
iter:  15  07:14:54  -6.35  -5.03  -613.307595    2      1      
iter:  16  07:16:31  -6.65  -5.24  -613.307522    2      1      
iter:  17  07:18:05  -6.81  -5.32  -613.307591    2      1      
iter:  18  07:19:36  -6.80  -5.54  -613.307545    2      1      
iter:  19  07:21:05  -7.20  -5.44  -613.307598    2      1      
iter:  20  07:22:34  -7.33  -5.63  -613.307597    2      1      
iter:  21  07:23:59  -7.66  -5.71  -613.307591    2      1      

Converged after 21 iterations.

Dipole moment: (-53.295034, -56.366512, -0.508208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +653.298209
Potential:     -812.107366
External:        +0.000000
XC:            -485.338822
Entropy (-ST):   -0.257515
Local:          +30.969145
--------------------------
Free energy:   -613.436349
Extrapolated:  -613.307591

Fermi level: -7.14717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.51359    0.21667
  0   297     -7.40824    0.20701
  0   298     -6.89074    0.01588
  0   299     -6.77292    0.00514

  1   296     -7.47019    0.42754
  1   297     -7.44588    0.42311
  1   298     -6.93704    0.04843
  1   299     -6.79271    0.01248



Forces in eV/Ang:
  0 O    -0.00000    0.00562    2.19331
  1 Ti    0.00000   -0.04644   -3.46974
  2 Ti    0.00000   -0.00327    3.04078
  3 O    -2.42896    0.00284   -0.96069
  4 O     2.42896    0.00284   -0.96069
  5 O    -0.00000    0.00145    1.29934
  6 O    -0.00000    0.01239   -1.65323
  7 Ti   -0.00000    0.02000    2.13278
  8 Ti   -0.00000    0.00264   -1.22709
  9 O    -0.86494    0.06623    0.13412
 10 O     0.86494    0.06623    0.13412
 11 O     0.00000   -0.01216   -1.01871
 12 O     0.00000   -0.08081    0.03119
 13 Ti   -0.00000    0.00994   -0.00726
 14 Ti   -0.00000    0.03672   -0.11915
 15 O     0.10353   -0.02857   -0.00911
 16 O    -0.10353   -0.02857   -0.00911
 17 O     0.00000   -0.05110   -0.22750
 18 O     0.00000   -0.04868    0.18164
 19 Ti   -0.00000    0.08512    0.00407
 20 Ru   -0.00000    0.19170   -0.28161
 21 O    -0.02863    0.02241    0.13650
 22 O     0.02863    0.02241    0.13650
 23 O     0.00000   -0.04431   -0.09388
 24 O     0.00000   -0.00991    2.18147
 25 Ti   -0.00000    0.02295   -3.48389
 26 Ti   -0.00000    0.00446    3.04013
 27 O    -2.42672   -0.00039   -0.95920
 28 O     2.42672   -0.00039   -0.95920
 29 O     0.00000   -0.00946    1.21695
 30 O     0.00000   -0.00747   -1.64579
 31 Ti    0.00000   -0.03359    2.13957
 32 Ti   -0.00000    0.18303   -1.44743
 33 O    -0.91870   -0.01250    0.18496
 34 O     0.91870   -0.01250    0.18496
 35 O     0.00000   -0.01645   -0.91934
 36 O     0.00000   -0.06406    0.06347
 37 Ti   -0.00000    0.04255   -0.02591
 38 Ti   -0.00000    0.01683   -0.07146
 39 O     0.04736    0.03621   -0.01154
 40 O    -0.04736    0.03621   -0.01154
 41 O     0.00000   -0.04778    0.06082
 42 O    -0.00000    0.05043    0.01476
 43 Ti    0.00000   -0.02375    0.04169
 44 Ti    0.00000   -1.36796    2.03999
 45 O    -0.13254    0.02025   -0.20789
 46 O     0.13254    0.02025   -0.20789
 47 O    -0.00000    0.03953    0.05051
 48 O    -0.00000    0.00538    2.17702
 49 Ti   -0.00000    0.02236   -3.43235
 50 Ti    0.00000   -0.00113    3.04505
 51 O    -2.43049   -0.00222   -0.96143
 52 O     2.43049   -0.00222   -0.96143
 53 O    -0.00000    0.01743    1.14234
 54 O     0.00000   -0.00031   -1.65096
 55 Ti   -0.00000    0.01295    2.11332
 56 Ti    0.00000   -0.19122   -1.34676
 57 O    -0.85173   -0.02522    0.08774
 58 O     0.85173   -0.02522    0.08774
 59 O    -0.00000    0.07782   -0.91370
 60 O    -0.00000    0.03243    0.09589
 61 Ti   -0.00000    0.07006   -0.09226
 62 Ti    0.00000   -0.01731   -0.05524
 63 O     0.01991    0.01227    0.07451
 64 O    -0.01991    0.01227    0.07451
 65 O    -0.00000    0.04626    0.07135
 66 O     0.00000   -0.05090    0.04115
 67 Ti    0.00000   -0.04049   -0.06561
 68 Ti   -0.00000    0.23350   -0.08266
 69 O    -0.11974   -0.06247    0.28036
 70 O     0.11974   -0.06247    0.28036
 71 O     0.00000   -0.08349    0.06786
 72 N     0.00000   -0.21994   -0.08102
 73 N     0.00000   -0.22582    0.30455
 74 O    -0.00000    1.43706   -2.27619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.804428   25.291265    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.906230   25.222984    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.173571   23.777959    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:17  -2.29   +inf  -613.245174    3      1      
iter:   2  07:30:07  -2.97  -3.48  -613.266172    3      1      
iter:   3  07:31:56  -3.30  -3.54  -613.259330    3      1      
iter:   4  07:33:45  -3.45  -3.68  -613.258302    3      1      
iter:   5  07:35:36  -3.59  -3.81  -613.260493    2      1      
iter:   6  07:37:25  -3.70  -3.87  -613.258618    3      1      
iter:   7  07:39:16  -3.96  -4.04  -613.259004    2      1      
iter:   8  07:41:06  -4.05  -4.18  -613.258364    2      1      
iter:   9  07:42:55  -4.43  -4.36  -613.258826    2      1      
iter:  10  07:44:43  -4.61  -4.42  -613.258749    2      1      
iter:  11  07:46:31  -4.80  -4.42  -613.258842    2      1      
iter:  12  07:48:19  -4.91  -4.54  -613.258312    2      1      
iter:  13  07:50:09  -5.44  -4.61  -613.258878    2      1      
iter:  14  07:51:50  -5.73  -4.72  -613.258621    2      1      
iter:  15  07:53:31  -5.78  -4.77  -613.258761    2      1      
iter:  16  07:55:12  -6.06  -4.89  -613.258698    2      1      
iter:  17  07:56:51  -6.40  -5.02  -613.258694    2      1      
iter:  18  07:58:32  -6.53  -5.08  -613.258704    2      1      
iter:  19  08:00:13  -6.82  -5.28  -613.258632    2      1      
iter:  20  08:01:55  -7.07  -5.40  -613.258665    2      1      
iter:  21  08:03:27  -7.34  -5.46  -613.258626    2      1      
iter:  22  08:04:56  -7.48  -5.57  -613.258653    2      1      

Converged after 22 iterations.

Dipole moment: (-53.295032, -56.395410, -0.501897) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +653.119633
Potential:     -811.925103
External:        +0.000000
XC:            -485.292248
Entropy (-ST):   -0.255440
Local:          +30.966785
--------------------------
Free energy:   -613.386373
Extrapolated:  -613.258653

Fermi level: -7.14066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50765    0.21670
  0   297     -7.40242    0.20711
  0   298     -6.88217    0.01558
  0   299     -6.76583    0.00511

  1   296     -7.46455    0.42768
  1   297     -7.43994    0.42322
  1   298     -6.92854    0.04758
  1   299     -6.78571    0.01242



Forces in eV/Ang:
  0 O    -0.00000    0.00562    2.19406
  1 Ti    0.00000   -0.04647   -3.47202
  2 Ti    0.00000   -0.00327    3.03967
  3 O    -2.42953    0.00285   -0.96048
  4 O     2.42953    0.00285   -0.96048
  5 O    -0.00000    0.00146    1.30132
  6 O    -0.00000    0.01240   -1.65149
  7 Ti   -0.00000    0.02008    2.13093
  8 Ti   -0.00000    0.00259   -1.23032
  9 O    -0.86490    0.06622    0.13476
 10 O     0.86490    0.06622    0.13476
 11 O     0.00000   -0.01215   -1.01677
 12 O     0.00000   -0.08078    0.03335
 13 Ti   -0.00000    0.01518   -0.00842
 14 Ti   -0.00000    0.03667   -0.12198
 15 O     0.10272   -0.02984   -0.00850
 16 O    -0.10272   -0.02984   -0.00850
 17 O     0.00000   -0.05305   -0.23649
 18 O     0.00000   -0.04817    0.18438
 19 Ti   -0.00000    0.09405    0.00139
 20 Ru   -0.00000    0.20332   -0.26537
 21 O    -0.02578    0.01066    0.13497
 22 O     0.02578    0.01066    0.13497
 23 O     0.00000   -0.04323   -0.09678
 24 O     0.00000   -0.00992    2.18222
 25 Ti   -0.00000    0.02295   -3.48620
 26 Ti   -0.00000    0.00447    3.03903
 27 O    -2.42729   -0.00040   -0.95900
 28 O     2.42729   -0.00040   -0.95900
 29 O     0.00000   -0.00947    1.21905
 30 O     0.00000   -0.00749   -1.64406
 31 Ti    0.00000   -0.03372    2.13767
 32 Ti   -0.00000    0.18300   -1.45112
 33 O    -0.91866   -0.01247    0.18561
 34 O     0.91866   -0.01247    0.18561
 35 O     0.00000   -0.01631   -0.91707
 36 O     0.00000   -0.06309    0.06681
 37 Ti   -0.00000    0.03623   -0.02679
 38 Ti   -0.00000    0.01495   -0.07730
 39 O     0.04656    0.03740   -0.01101
 40 O    -0.04656    0.03740   -0.01101
 41 O     0.00000   -0.04600    0.06851
 42 O    -0.00000    0.05203    0.01968
 43 Ti    0.00000   -0.03278    0.04162
 44 Ti    0.00000   -1.53147    2.13665
 45 O    -0.14015    0.03328   -0.23505
 46 O     0.14015    0.03328   -0.23505
 47 O    -0.00000    0.04790    0.05454
 48 O    -0.00000    0.00538    2.17776
 49 Ti   -0.00000    0.02238   -3.43469
 50 Ti    0.00000   -0.00114    3.04395
 51 O    -2.43108   -0.00222   -0.96122
 52 O     2.43108   -0.00222   -0.96122
 53 O    -0.00000    0.01743    1.14440
 54 O     0.00000   -0.00030   -1.64923
 55 Ti   -0.00000    0.01300    2.11134
 56 Ti    0.00000   -0.19116   -1.35027
 57 O    -0.85168   -0.02524    0.08834
 58 O     0.85168   -0.02524    0.08834
 59 O    -0.00000    0.07771   -0.91148
 60 O    -0.00000    0.03200    0.09885
 61 Ti   -0.00000    0.06948   -0.09877
 62 Ti    0.00000   -0.01505   -0.06052
 63 O     0.02059    0.01224    0.07563
 64 O    -0.02059    0.01224    0.07563
 65 O    -0.00000    0.04332    0.08057
 66 O     0.00000   -0.05509    0.04624
 67 Ti    0.00000   -0.03673   -0.07122
 68 Ti   -0.00000    0.27015   -0.10004
 69 O    -0.12357   -0.07895    0.30278
 70 O     0.12357   -0.07895    0.30278
 71 O     0.00000   -0.09219    0.07058
 72 N     0.00000   -0.31889   -0.09359
 73 N     0.00000   -0.14717    0.35945
 74 O    -0.00000    1.57995   -2.38114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.798518   25.270446    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.901701   25.218030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.133597   23.776511    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:44  -2.28   +inf  -613.176593    4      1      
iter:   2  08:36:32  -2.91  -3.25  -613.219815    3      1      
iter:   3  08:38:24  -3.25  -3.33  -613.201797    3      1      
iter:   4  08:40:17  -3.38  -3.55  -613.192860    3      1      
iter:   5  08:42:09  -3.59  -3.70  -613.206753    3      1      
iter:   6  08:44:01  -3.71  -3.62  -613.199457    3      1      
iter:   7  08:45:52  -3.99  -3.91  -613.199499    2      1      
iter:   8  08:47:43  -4.02  -3.97  -613.196794    3      1      
iter:   9  08:49:35  -4.22  -4.27  -613.197037    3      1      
iter:  10  08:51:26  -4.57  -4.30  -613.197245    1      1      
iter:  11  08:53:17  -4.88  -4.31  -613.197472    2      1      
iter:  12  08:55:08  -5.08  -4.41  -613.197314    2      1      
iter:  13  08:57:00  -5.24  -4.40  -613.196474    2      1      
iter:  14  08:58:47  -5.41  -4.38  -613.196514    2      1      
iter:  15  09:00:34  -5.47  -4.40  -613.196609    2      1      
iter:  16  09:02:19  -5.49  -4.51  -613.197244    2      1      
iter:  17  09:04:04  -5.53  -4.74  -613.197329    2      1      
iter:  18  09:05:45  -6.25  -4.84  -613.197154    2      1      
iter:  19  09:07:25  -6.57  -4.96  -613.197092    1      1      
iter:  20  09:09:05  -6.55  -5.02  -613.197307    2      1      
iter:  21  09:10:46  -6.14  -5.11  -613.197041    2      1      
iter:  22  09:12:26  -6.81  -5.25  -613.197141    2      1      
iter:  23  09:14:04  -7.37  -5.48  -613.197121    2      1      
iter:  24  09:15:38  -7.52  -5.53  -613.197167    2      1      

Converged after 24 iterations.

Dipole moment: (-53.295022, -56.420600, -0.496605) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +652.632465
Potential:     -811.488663
External:        +0.000000
XC:            -485.179182
Entropy (-ST):   -0.253214
Local:          +30.964819
--------------------------
Free energy:   -613.323774
Extrapolated:  -613.197167

Fermi level: -7.13487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.50265    0.21674
  0   297     -7.39754    0.20724
  0   298     -6.87412    0.01526
  0   299     -6.75939    0.00508

  1   296     -7.45988    0.42786
  1   297     -7.43495    0.42338
  1   298     -6.92056    0.04666
  1   299     -6.77936    0.01235



Forces in eV/Ang:
  0 O    -0.00000    0.00563    2.19537
  1 Ti    0.00000   -0.04650   -3.47452
  2 Ti    0.00000   -0.00328    3.03847
  3 O    -2.43017    0.00285   -0.96011
  4 O     2.43017    0.00285   -0.96011
  5 O    -0.00000    0.00148    1.30364
  6 O    -0.00000    0.01242   -1.64951
  7 Ti   -0.00000    0.02014    2.12870
  8 Ti   -0.00000    0.00256   -1.23399
  9 O    -0.86486    0.06618    0.13549
 10 O     0.86486    0.06618    0.13549
 11 O     0.00000   -0.01214   -1.01462
 12 O     0.00000   -0.08067    0.03554
 13 Ti   -0.00000    0.02111   -0.00970
 14 Ti   -0.00000    0.03673   -0.12539
 15 O     0.10157   -0.03136   -0.00776
 16 O    -0.10157   -0.03136   -0.00776
 17 O     0.00000   -0.05518   -0.24674
 18 O     0.00000   -0.04723    0.18755
 19 Ti   -0.00000    0.10326   -0.00236
 20 Ru   -0.00000    0.21210   -0.24768
 21 O    -0.02276   -0.00288    0.13236
 22 O     0.02276   -0.00288    0.13236
 23 O     0.00000   -0.04120   -0.10182
 24 O     0.00000   -0.00992    2.18355
 25 Ti   -0.00000    0.02295   -3.48872
 26 Ti   -0.00000    0.00447    3.03785
 27 O    -2.42792   -0.00040   -0.95862
 28 O     2.42792   -0.00040   -0.95862
 29 O     0.00000   -0.00946    1.22153
 30 O     0.00000   -0.00749   -1.64210
 31 Ti    0.00000   -0.03382    2.13542
 32 Ti   -0.00000    0.18305   -1.45518
 33 O    -0.91860   -0.01240    0.18636
 34 O     0.91860   -0.01240    0.18636
 35 O     0.00000   -0.01611   -0.91449
 36 O     0.00000   -0.06180    0.07054
 37 Ti   -0.00000    0.02918   -0.02787
 38 Ti   -0.00000    0.01279   -0.08400
 39 O     0.04544    0.03887   -0.01035
 40 O    -0.04544    0.03887   -0.01035
 41 O     0.00000   -0.04381    0.07728
 42 O    -0.00000    0.05361    0.02515
 43 Ti    0.00000   -0.04255    0.04036
 44 Ti    0.00000   -1.70332    2.28139
 45 O    -0.14931    0.05160   -0.26101
 46 O     0.14931    0.05160   -0.26101
 47 O    -0.00000    0.05701    0.05807
 48 O    -0.00000    0.00537    2.17909
 49 Ti   -0.00000    0.02241   -3.43722
 50 Ti    0.00000   -0.00114    3.04277
 51 O    -2.43171   -0.00222   -0.96084
 52 O     2.43171   -0.00222   -0.96084
 53 O    -0.00000    0.01741    1.14684
 54 O     0.00000   -0.00031   -1.64728
 55 Ti   -0.00000    0.01305    2.10909
 56 Ti    0.00000   -0.19119   -1.35411
 57 O    -0.85161   -0.02527    0.08909
 58 O     0.85161   -0.02527    0.08909
 59 O    -0.00000    0.07751   -0.90899
 60 O    -0.00000    0.03121    0.10210
 61 Ti   -0.00000    0.06885   -0.10654
 62 Ti    0.00000   -0.01259   -0.06681
 63 O     0.02129    0.01217    0.07686
 64 O    -0.02129    0.01217    0.07686
 65 O    -0.00000    0.03990    0.09102
 66 O     0.00000   -0.05986    0.05186
 67 Ti    0.00000   -0.03257   -0.07650
 68 Ti   -0.00000    0.31267   -0.11845
 69 O    -0.13006   -0.10070    0.32585
 70 O     0.13006   -0.10070    0.32585
 71 O     0.00000   -0.10253    0.07274
 72 N     0.00000   -0.25186   -0.08839
 73 N     0.00000   -0.23194    0.39885
 74 O    -0.00000    1.76588   -2.55187

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                N O               
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.793202   25.249878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.896930   25.211801    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.093660   23.774272    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.557349    0.000000    0.000000    36     0.1821
  2. axis:    yes   -0.000000    8.946877    0.000000    48     0.1864
  3. axis:    no     0.000000    0.000000   32.458964   180     0.1803

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1829

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:19:55  -2.30   +inf  -613.111053    3      1      
iter:   2  09:21:48  -2.95  -3.27  -613.150811    3      1      
iter:   3  09:23:40  -3.29  -3.36  -613.133955    3      1      
iter:   4  09:25:32  -3.40  -3.58  -613.126608    3      1      
iter:   5  09:27:23  -3.64  -3.72  -613.138577    3      1      
iter:   6  09:29:15  -3.74  -3.66  -613.132263    3      1      
iter:   7  09:31:05  -4.02  -3.93  -613.132718    2      1      
iter:   8  09:32:56  -4.03  -3.99  -613.129850    3      1      
iter:   9  09:34:46  -4.28  -4.32  -613.130409    2      1      
iter:  10  09:36:36  -4.61  -4.34  -613.130375    2      1      
iter:  11  09:38:25  -4.91  -4.37  -613.130397    2      1      
iter:  12  09:40:14  -5.04  -4.48  -613.130195    2      1      
iter:  13  09:41:56  -5.15  -4.52  -613.130932    2      1      
iter:  14  09:43:35  -5.39  -4.57  -613.130161    2      1      
iter:  15  09:45:15  -5.58  -4.64  -613.130262    2      1      
iter:  16  09:46:54  -5.87  -4.71  -613.130192    2      1      
iter:  17  09:48:32  -6.15  -4.79  -613.130207    2      1      
iter:  18  09:50:07  -6.35  -4.92  -613.130167    2      1      
iter:  19  09:51:38  -6.70  -5.16  -613.130397    2      1      
iter:  20  09:53:11  -6.83  -5.23  -613.130203    2      1      
iter:  21  09:54:40  -6.47  -5.29  -613.130257    2      1      
iter:  22  09:56:11  -7.20  -5.37  -613.130266    2      1      
iter:  23  09:57:41  -7.08  -5.48  -613.130290    2      1      
iter:  24  09:59:12  -7.13  -5.53  -613.130249    2      1      
iter:  25  10:00:38  -7.78  -5.60  -613.130282    2      1      

Converged after 25 iterations.

Dipole moment: (-53.295025, -56.442572, -0.490318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -760588.448039)

Kinetic:       +652.265770
Potential:     -811.144976
External:        +0.000000
XC:            -485.088397
Entropy (-ST):   -0.251124
Local:          +30.962883
--------------------------
Free energy:   -613.255844
Extrapolated:  -613.130282

Fermi level: -7.12829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -7.49672    0.21678
  0   297     -7.39174    0.20735
  0   298     -6.86536    0.01495
  0   299     -6.75222    0.00505

  1   296     -7.45430    0.42802
  1   297     -7.42901    0.42351
  1   298     -6.91186    0.04578
  1   299     -6.77227    0.01229


