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

User:   hao@node057.cluster
Date:   Mon Jan 17 08:01:00 2022
Arch:   x86_64
Pid:    46538
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: 140.08 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                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.346169   25.014598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.274326   25.660826    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.246851   26.328056    ( 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  -732.606929    4      1      
iter:   2  08:05:26  -0.07  -0.89  -688.434997    35     1      
iter:   3  08:07:15  +0.45  -0.94  -608.306372    36     1      
iter:   4  08:09:04  +0.27  -1.18  -613.436452    3      1      
iter:   5  08:10:52  +0.11  -1.29  -609.320516    34     1      
iter:   6  08:12:39  -0.47  -1.36  -609.801882    31     1      
iter:   7  08:14:27  -0.58  -1.37  -609.370280    34     1      
iter:   8  08:16:14  -0.77  -1.41  -610.499633    32     1      
iter:   9  08:18:00  -0.64  -1.46  -619.889248    4      1      
iter:  10  08:19:45  -1.35  -1.43  -610.403637    34     1      
iter:  11  08:21:30  -1.28  -1.56  -611.290935    33     1      
iter:  12  08:23:14  -0.96  -1.82  -610.789715    35     1      
iter:  13  08:24:58  -1.65  -2.00  -610.259575    4      1      
iter:  14  08:26:43  -1.86  -2.13  -610.286035    3      1      
iter:  15  08:28:27  -2.23  -2.21  -610.286243    4      1      
iter:  16  08:30:12  -2.19  -2.23  -610.271828    3      1      
iter:  17  08:31:57  -2.02  -2.35  -610.252872    4      1      
iter:  18  08:33:42  -2.45  -2.46  -610.206052    4      1      
iter:  19  08:35:28  -2.75  -2.50  -610.205707    3      1      
iter:  20  08:37:14  -2.75  -2.52  -610.210258    3      1      
iter:  21  08:39:01  -2.94  -2.64  -610.202393    4      1      
iter:  22  08:40:47  -3.33  -2.70  -610.206778    3      1      
iter:  23  08:42:33  -3.47  -2.72  -610.208924    4      1      
iter:  24  08:44:20  -3.28  -2.82  -610.214289    3      1      
iter:  25  08:46:09  -3.68  -2.98  -610.212494    3      1      
iter:  26  08:47:55  -3.84  -3.03  -610.213885    3      1      
iter:  27  08:49:40  -3.85  -3.11  -610.215674    3      1      
iter:  28  08:51:24  -4.18  -3.49  -610.215346    3      1      
iter:  29  08:53:09  -4.22  -3.57  -610.215085    3      1      
iter:  30  08:54:54  -4.17  -3.70  -610.216066    3      1      
iter:  31  08:56:39  -4.37  -3.76  -610.215316    3      1      
iter:  32  08:58:22  -4.51  -4.01  -610.215360    3      1      
iter:  33  09:00:06  -4.72  -4.11  -610.215175    2      1      
iter:  34  09:01:53  -4.83  -4.13  -610.215463    3      1      
iter:  35  09:03:35  -4.94  -4.28  -610.215445    2      1      
iter:  36  09:05:19  -5.02  -4.37  -610.215465    2      1      
iter:  37  09:07:02  -5.18  -4.38  -610.215494    2      1      
iter:  38  09:08:46  -5.29  -4.37  -610.215587    2      1      
iter:  39  09:10:29  -5.37  -4.38  -610.215494    2      1      
iter:  40  09:12:10  -5.48  -4.43  -610.215547    2      1      
iter:  41  09:13:52  -5.54  -4.55  -610.215646    2      1      
iter:  42  09:15:36  -5.68  -4.71  -610.215623    2      1      
iter:  43  09:17:21  -5.78  -4.95  -610.215637    2      1      
iter:  44  09:19:06  -5.86  -5.03  -610.215645    2      1      
iter:  45  09:20:50  -6.00  -5.07  -610.215634    2      1      
iter:  46  09:22:32  -6.16  -5.12  -610.215647    1      1      
iter:  47  09:24:14  -6.24  -5.13  -610.215629    2      1      
iter:  48  09:25:57  -6.35  -5.19  -610.215649    2      1      
iter:  49  09:27:42  -6.47  -5.36  -610.215642    2      1      
iter:  50  09:29:27  -6.60  -5.44  -610.215649    2      1      
iter:  51  09:31:10  -6.66  -5.52  -610.215649    2      1      
iter:  52  09:32:55  -6.83  -5.57  -610.215658    2      1      
iter:  53  09:34:41  -6.91  -5.62  -610.215653    2      1      
iter:  54  09:36:26  -6.99  -5.82  -610.215656    2      1      
iter:  55  09:38:10  -7.11  -5.88  -610.215657    2      1      
iter:  56  09:39:51  -7.24  -6.03  -610.215658    2      1      
iter:  57  09:41:31  -7.37  -6.17  -610.215656    2      1      
iter:  58  09:43:13  -7.48  -6.27  -610.215656    2      1      

Converged after 58 iterations.

Dipole moment: (-53.287482, -63.396057, 1.052558) |e|*Ang

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

Kinetic:       +657.921779
Potential:     -810.281614
External:        +0.000000
XC:            -488.506126
Entropy (-ST):   -0.387748
Local:          +30.844179
--------------------------
Free energy:   -610.409530
Extrapolated:  -610.215656

Fermi level: -5.56824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.96749    0.21820
  0   297     -5.54615    0.09889
  0   298     -5.43625    0.04685
  0   299     -5.42397    0.04247

  1   296     -5.99515    0.43831
  1   297     -5.60343    0.26093
  1   298     -5.43084    0.08976
  1   299     -5.43018    0.08930



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25746
  1 Ti    0.00000   -0.04957   -3.65423
  2 Ti    0.00000   -0.00357    2.98440
  3 O    -2.48377    0.00352   -0.94030
  4 O     2.48377    0.00352   -0.94030
  5 O    -0.00000    0.00221    1.45103
  6 O    -0.00000    0.01297   -1.51168
  7 Ti   -0.00000    0.02170    1.96205
  8 Ti   -0.00000    0.00068   -1.44640
  9 O    -0.84907    0.06540    0.17773
 10 O     0.84907    0.06540    0.17773
 11 O     0.00000   -0.01211   -0.83924
 12 O     0.00000   -0.08082    0.12037
 13 Ti   -0.00000    0.45454   -0.00851
 14 Ti   -0.00000    0.05245   -0.60328
 15 O    -0.03922   -0.10236    0.06045
 16 O     0.03922   -0.10236    0.06045
 17 O     0.00000   -0.07661   -1.29790
 18 O    -0.00000    0.03990    0.72402
 19 Ti   -0.00000    0.25496   -0.77116
 20 Ru    0.00000   -1.04450    0.08110
 21 O     0.38178   -0.83869    0.14518
 22 O    -0.38178   -0.83869    0.14518
 23 O    -0.00000    0.29736    0.21594
 24 O     0.00000   -0.01038    2.24740
 25 Ti   -0.00000    0.02281   -3.66966
 26 Ti   -0.00000    0.00542    2.98484
 27 O    -2.48119   -0.00088   -0.93871
 28 O     2.48119   -0.00088   -0.93871
 29 O     0.00000   -0.00944    1.37636
 30 O     0.00000   -0.00868   -1.50641
 31 Ti    0.00000   -0.03622    1.96756
 32 Ti   -0.00000    0.18517   -1.68828
 33 O    -0.90237   -0.00994    0.22917
 34 O     0.90237   -0.00994    0.22917
 35 O     0.00000   -0.00665   -0.72793
 36 O    -0.00000    0.03430    0.23339
 37 Ti    0.00000   -0.44080    0.02930
 38 Ti    0.00000   -0.10311   -0.60677
 39 O    -0.10112    0.09125    0.04586
 40 O     0.10112    0.09125    0.04586
 41 O    -0.00000    0.14166    0.45119
 42 O    -0.00000    0.11700    0.58621
 43 Ti    0.00000   -0.54081   -0.92150
 44 Ti    0.00000   -0.80342   -2.83528
 45 O    -0.24275    2.13064    0.99015
 46 O     0.24275    2.13064    0.99015
 47 O    -0.00000    0.32617    0.89229
 48 O    -0.00000    0.00525    2.24220
 49 Ti   -0.00000    0.02563   -3.62006
 50 Ti    0.00000   -0.00180    2.98995
 51 O    -2.48552   -0.00240   -0.94090
 52 O     2.48552   -0.00240   -0.94090
 53 O    -0.00000    0.01695    1.30089
 54 O    -0.00000    0.00052   -1.51154
 55 Ti   -0.00000    0.01413    1.94014
 56 Ti    0.00000   -0.19285   -1.57526
 57 O    -0.83411   -0.02675    0.12903
 58 O     0.83411   -0.02675    0.12903
 59 O    -0.00000    0.07173   -0.72296
 60 O     0.00000   -0.05306    0.25506
 61 Ti   -0.00000    0.01543   -0.53772
 62 Ti   -0.00000    0.10919   -0.62570
 63 O    -0.00314    0.02219    0.16305
 64 O     0.00314    0.02219    0.16305
 65 O     0.00000   -0.14101    0.61430
 66 O     0.00000   -0.35411    0.65336
 67 Ti   -0.00000    0.40234   -0.90173
 68 Ti   -0.00000    2.50137   -1.06404
 69 O    -0.47239   -1.50724    1.07996
 70 O     0.47239   -1.50724    1.07996
 71 O     0.00000   -0.63434    0.38668
 72 N     0.00000   -0.84887   -0.52837
 73 N     0.00000   -0.16590   -0.15718
 74 O    -0.00000    1.10411    0.71157

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.340492   25.012061    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.273698   25.658805    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.254735   26.328753    ( 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  09:58:12  -2.89   +inf  -610.220161    3      1      
iter:   2  09:59:56  -3.30  -2.97  -610.275293    4      1      
iter:   3  10:01:41  -3.84  -3.06  -610.246150    3      1      
iter:   4  10:03:25  -4.22  -3.32  -610.242313    3      1      
iter:   5  10:05:09  -3.87  -3.39  -610.227618    4      1      
iter:   6  10:06:51  -3.61  -3.68  -610.230918    3      1      
iter:   7  10:08:34  -3.47  -3.82  -610.229710    3      1      
iter:   8  10:10:16  -4.11  -3.86  -610.227529    3      1      
iter:   9  10:11:56  -4.24  -4.05  -610.227435    3      1      
iter:  10  10:13:37  -4.65  -4.07  -610.226674    3      1      
iter:  11  10:15:18  -5.00  -4.16  -610.227304    3      1      
iter:  12  10:17:00  -4.86  -4.22  -610.226493    3      1      
iter:  13  10:18:41  -5.64  -4.29  -610.226761    3      1      
iter:  14  10:20:22  -5.00  -4.32  -610.227030    3      1      
iter:  15  10:22:05  -5.38  -4.36  -610.226511    3      1      
iter:  16  10:23:48  -5.41  -4.62  -610.226581    3      1      
iter:  17  10:25:31  -6.16  -4.64  -610.226615    2      1      
iter:  18  10:27:12  -5.93  -4.64  -610.226624    2      1      
iter:  19  10:28:54  -6.32  -4.61  -610.226719    3      1      
iter:  20  10:30:36  -6.74  -4.57  -610.226755    2      1      
iter:  21  10:32:18  -6.43  -4.56  -610.226719    3      1      
iter:  22  10:34:00  -5.74  -4.61  -610.226645    2      1      
iter:  23  10:35:42  -5.59  -4.60  -610.226692    3      1      
iter:  24  10:37:22  -5.30  -4.69  -610.226728    3      1      
iter:  25  10:39:03  -6.22  -4.65  -610.226798    2      1      
iter:  26  10:40:40  -6.16  -4.68  -610.226732    3      1      
iter:  27  10:42:16  -6.42  -4.77  -610.226744    2      1      
iter:  28  10:43:51  -6.69  -4.80  -610.226709    3      1      
iter:  29  10:45:25  -6.99  -4.95  -610.226706    2      1      
iter:  30  10:46:54  -7.41  -5.12  -610.226711    2      1      

Converged after 30 iterations.

Dipole moment: (-53.287455, -63.547955, 1.049372) |e|*Ang

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

Kinetic:       +656.438895
Potential:     -809.150393
External:        +0.000000
XC:            -488.160093
Entropy (-ST):   -0.387791
Local:          +30.838776
--------------------------
Free energy:   -610.420606
Extrapolated:  -610.226711

Fermi level: -5.57163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97059    0.21818
  0   297     -5.54963    0.09894
  0   298     -5.43969    0.04687
  0   299     -5.42724    0.04243

  1   296     -5.99827    0.43829
  1   297     -5.60687    0.26098
  1   298     -5.43414    0.08971
  1   299     -5.43362    0.08933



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25814
  1 Ti    0.00000   -0.04953   -3.65316
  2 Ti    0.00000   -0.00357    2.98476
  3 O    -2.48388    0.00352   -0.94005
  4 O     2.48388    0.00352   -0.94005
  5 O    -0.00000    0.00221    1.45132
  6 O    -0.00000    0.01297   -1.51162
  7 Ti   -0.00000    0.02175    1.96188
  8 Ti   -0.00000    0.00066   -1.44682
  9 O    -0.84896    0.06540    0.17773
 10 O     0.84896    0.06540    0.17773
 11 O     0.00000   -0.01211   -0.83895
 12 O     0.00000   -0.08086    0.12055
 13 Ti   -0.00000    0.45462   -0.00885
 14 Ti   -0.00000    0.05248   -0.60379
 15 O    -0.03918   -0.10239    0.06052
 16 O     0.03918   -0.10239    0.06052
 17 O     0.00000   -0.07683   -1.29782
 18 O    -0.00000    0.03962    0.72471
 19 Ti   -0.00000    0.25543   -0.77500
 20 Ru    0.00000   -1.04158    0.07964
 21 O     0.38201   -0.83965    0.14512
 22 O    -0.38201   -0.83965    0.14512
 23 O    -0.00000    0.29622    0.21382
 24 O     0.00000   -0.01039    2.24799
 25 Ti   -0.00000    0.02277   -3.66862
 26 Ti   -0.00000    0.00540    2.98517
 27 O    -2.48130   -0.00088   -0.93846
 28 O     2.48130   -0.00088   -0.93846
 29 O     0.00000   -0.00943    1.37662
 30 O     0.00000   -0.00868   -1.50635
 31 Ti    0.00000   -0.03629    1.96738
 32 Ti   -0.00000    0.18512   -1.68871
 33 O    -0.90226   -0.00994    0.22916
 34 O     0.90226   -0.00994    0.22916
 35 O     0.00000   -0.00665   -0.72769
 36 O    -0.00000    0.03435    0.23362
 37 Ti    0.00000   -0.44064    0.02922
 38 Ti    0.00000   -0.10312   -0.60705
 39 O    -0.10107    0.09125    0.04590
 40 O     0.10107    0.09125    0.04590
 41 O    -0.00000    0.14173    0.45171
 42 O    -0.00000    0.11710    0.58676
 43 Ti    0.00000   -0.53931   -0.92413
 44 Ti    0.00000   -0.80486   -2.83565
 45 O    -0.24287    2.13104    0.98783
 46 O     0.24287    2.13104    0.98783
 47 O    -0.00000    0.32693    0.88930
 48 O    -0.00000    0.00525    2.24280
 49 Ti   -0.00000    0.02563   -3.61901
 50 Ti    0.00000   -0.00177    2.99028
 51 O    -2.48561   -0.00240   -0.94065
 52 O     2.48561   -0.00240   -0.94065
 53 O    -0.00000    0.01693    1.30114
 54 O    -0.00000    0.00052   -1.51148
 55 Ti   -0.00000    0.01414    1.93996
 56 Ti    0.00000   -0.19278   -1.57568
 57 O    -0.83401   -0.02675    0.12903
 58 O     0.83401   -0.02675    0.12903
 59 O    -0.00000    0.07174   -0.72269
 60 O     0.00000   -0.05303    0.25530
 61 Ti   -0.00000    0.01506   -0.53793
 62 Ti   -0.00000    0.10919   -0.62620
 63 O    -0.00299    0.02222    0.16314
 64 O     0.00299    0.02222    0.16314
 65 O     0.00000   -0.14095    0.61524
 66 O     0.00000   -0.35402    0.65411
 67 Ti   -0.00000    0.40022   -0.90489
 68 Ti   -0.00000    2.50017   -1.06791
 69 O    -0.47254   -1.50722    1.07856
 70 O     0.47254   -1.50722    1.07856
 71 O     0.00000   -0.63371    0.38620
 72 N     0.00000   -0.40132   -0.19625
 73 N     0.00000   -0.05302   -0.08808
 74 O    -0.00000    0.43445    0.30530

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.335134   25.010001    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.273225   25.656783    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.261713   26.329145    ( 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  10:55:06  -3.03   +inf  -610.219855    3      1      
iter:   2  10:56:51  -3.49  -3.04  -610.265807    4      1      
iter:   3  10:58:36  -3.99  -3.13  -610.242887    3      1      
iter:   4  11:00:22  -4.35  -3.40  -610.239951    3      1      
iter:   5  11:02:07  -3.96  -3.48  -610.229416    4      1      
iter:   6  11:03:52  -3.79  -3.76  -610.232356    3      1      
iter:   7  11:05:38  -3.60  -3.89  -610.231108    3      1      
iter:   8  11:07:24  -4.36  -3.93  -610.229575    3      1      
iter:   9  11:09:09  -4.54  -4.10  -610.229746    3      1      
iter:  10  11:10:54  -4.89  -4.14  -610.229047    3      1      
iter:  11  11:12:39  -5.13  -4.23  -610.229636    3      1      
iter:  12  11:14:24  -4.97  -4.26  -610.228946    3      1      
iter:  13  11:16:10  -5.75  -4.35  -610.229178    2      1      
iter:  14  11:17:56  -5.46  -4.37  -610.229318    3      1      
iter:  15  11:19:42  -5.62  -4.41  -610.228885    3      1      
iter:  16  11:21:28  -6.14  -4.64  -610.229030    3      1      
iter:  17  11:23:12  -6.26  -4.66  -610.229028    2      1      
iter:  18  11:24:58  -5.86  -4.69  -610.229160    2      1      
iter:  19  11:26:38  -6.38  -4.68  -610.229118    2      1      
iter:  20  11:28:16  -5.96  -4.76  -610.229118    2      1      
iter:  21  11:29:53  -6.32  -4.83  -610.229146    2      1      
iter:  22  11:31:22  -5.97  -5.09  -610.229153    2      1      
iter:  23  11:32:43  -6.18  -5.25  -610.229133    2      1      
iter:  24  11:34:06  -7.28  -5.29  -610.229140    2      1      
iter:  25  11:35:28  -7.24  -5.34  -610.229134    2      1      
iter:  26  11:36:49  -7.34  -5.41  -610.229136    2      1      
iter:  27  11:38:06  -7.64  -5.67  -610.229138    2      1      

Converged after 27 iterations.

Dipole moment: (-53.287468, -63.690020, 1.040839) |e|*Ang

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

Kinetic:       +655.080577
Potential:     -808.101174
External:        +0.000000
XC:            -487.856569
Entropy (-ST):   -0.387775
Local:          +30.841916
--------------------------
Free energy:   -610.423025
Extrapolated:  -610.229138

Fermi level: -5.57942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97828    0.21818
  0   297     -5.55754    0.09900
  0   298     -5.44758    0.04691
  0   299     -5.43483    0.04236

  1   296     -6.00593    0.43829
  1   297     -5.61473    0.26105
  1   298     -5.44175    0.08957
  1   299     -5.44149    0.08938



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25787
  1 Ti    0.00000   -0.04956   -3.65470
  2 Ti    0.00000   -0.00357    2.98384
  3 O    -2.48369    0.00352   -0.94028
  4 O     2.48369    0.00352   -0.94028
  5 O    -0.00000    0.00222    1.45130
  6 O    -0.00000    0.01297   -1.51137
  7 Ti   -0.00000    0.02170    1.96183
  8 Ti   -0.00000    0.00068   -1.44674
  9 O    -0.84905    0.06539    0.17785
 10 O     0.84905    0.06539    0.17785
 11 O     0.00000   -0.01211   -0.83888
 12 O     0.00000   -0.08084    0.12060
 13 Ti   -0.00000    0.45503   -0.00869
 14 Ti   -0.00000    0.05251   -0.60385
 15 O    -0.03926   -0.10242    0.06051
 16 O     0.03926   -0.10242    0.06051
 17 O     0.00000   -0.07711   -1.29916
 18 O    -0.00000    0.03946    0.72437
 19 Ti   -0.00000    0.25673   -0.77313
 20 Ru    0.00000   -1.03928    0.07958
 21 O     0.38228   -0.84008    0.14698
 22 O    -0.38228   -0.84008    0.14698
 23 O    -0.00000    0.29557    0.21380
 24 O     0.00000   -0.01038    2.24781
 25 Ti   -0.00000    0.02279   -3.67015
 26 Ti   -0.00000    0.00543    2.98428
 27 O    -2.48110   -0.00088   -0.93869
 28 O     2.48110   -0.00088   -0.93869
 29 O     0.00000   -0.00944    1.37666
 30 O     0.00000   -0.00867   -1.50610
 31 Ti    0.00000   -0.03622    1.96733
 32 Ti   -0.00000    0.18515   -1.68869
 33 O    -0.90235   -0.00993    0.22929
 34 O     0.90235   -0.00993    0.22929
 35 O     0.00000   -0.00664   -0.72758
 36 O    -0.00000    0.03443    0.23367
 37 Ti    0.00000   -0.44130    0.02921
 38 Ti    0.00000   -0.10325   -0.60719
 39 O    -0.10117    0.09126    0.04587
 40 O     0.10117    0.09126    0.04587
 41 O    -0.00000    0.14187    0.45155
 42 O    -0.00000    0.11727    0.58625
 43 Ti    0.00000   -0.53957   -0.92037
 44 Ti    0.00000   -0.80621   -2.83357
 45 O    -0.24307    2.13050    0.98932
 46 O     0.24307    2.13050    0.98932
 47 O    -0.00000    0.32724    0.88979
 48 O    -0.00000    0.00524    2.24260
 49 Ti   -0.00000    0.02564   -3.62052
 50 Ti    0.00000   -0.00181    2.98938
 51 O    -2.48543   -0.00240   -0.94088
 52 O     2.48543   -0.00240   -0.94088
 53 O    -0.00000    0.01694    1.30118
 54 O    -0.00000    0.00051   -1.51124
 55 Ti   -0.00000    0.01412    1.93990
 56 Ti    0.00000   -0.19283   -1.57567
 57 O    -0.83410   -0.02675    0.12915
 58 O     0.83410   -0.02675    0.12915
 59 O    -0.00000    0.07172   -0.72259
 60 O     0.00000   -0.05315    0.25533
 61 Ti   -0.00000    0.01528   -0.53831
 62 Ti   -0.00000    0.10928   -0.62638
 63 O    -0.00304    0.02224    0.16310
 64 O     0.00304    0.02224    0.16310
 65 O     0.00000   -0.14098    0.61508
 66 O     0.00000   -0.35410    0.65383
 67 Ti   -0.00000    0.39953   -0.90213
 68 Ti   -0.00000    2.49992   -1.06792
 69 O    -0.47244   -1.50660    1.08020
 70 O     0.47244   -1.50660    1.08020
 71 O     0.00000   -0.63374    0.38740
 72 N    -0.00000    0.01407    0.10539
 73 N    -0.00000    0.02633   -0.03870
 74 O     0.00000   -0.07991   -0.03253

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.332166   25.009271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.273056   25.655444    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.265487   26.329150    ( 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  11:42:09  -3.57   +inf  -610.219034    4      1      
iter:   2  11:43:54  -4.11  -3.37  -610.236614    3      1      
iter:   3  11:45:39  -4.54  -3.45  -610.230088    3      1      
iter:   4  11:47:24  -4.87  -3.71  -610.229713    3      1      
iter:   5  11:49:07  -4.44  -3.80  -610.228233    3      1      
iter:   6  11:50:50  -4.35  -4.07  -610.228264    3      1      
iter:   7  11:52:33  -4.07  -4.23  -610.228295    3      1      
iter:   8  11:54:17  -4.88  -4.28  -610.227972    3      1      
iter:   9  11:56:00  -5.28  -4.37  -610.227962    2      1      
iter:  10  11:57:44  -5.27  -4.42  -610.227960    2      1      
iter:  11  11:59:29  -5.79  -4.33  -610.228074    2      1      
iter:  12  12:01:14  -6.09  -4.45  -610.228079    2      1      
iter:  13  12:02:58  -5.89  -4.46  -610.227907    3      1      
iter:  14  12:04:43  -5.34  -4.39  -610.227858    3      1      
iter:  15  12:06:28  -5.80  -4.73  -610.227984    3      1      
iter:  16  12:08:12  -6.23  -4.77  -610.227968    2      1      
iter:  17  12:09:52  -5.76  -4.76  -610.227994    3      1      
iter:  18  12:11:29  -6.40  -4.70  -610.227985    3      1      
iter:  19  12:12:59  -5.48  -4.71  -610.228003    3      1      
iter:  20  12:14:21  -6.25  -4.63  -610.227957    2      1      
iter:  21  12:15:45  -6.05  -4.65  -610.227991    2      1      
iter:  22  12:17:07  -6.17  -4.69  -610.227982    2      1      
iter:  23  12:18:25  -5.93  -4.69  -610.227985    3      1      
iter:  24  12:19:41  -5.63  -4.74  -610.227979    2      1      
iter:  25  12:20:58  -6.34  -4.75  -610.227995    3      1      
iter:  26  12:22:15  -6.36  -4.90  -610.227923    2      1      
iter:  27  12:23:31  -6.42  -5.03  -610.227975    2      1      
iter:  28  12:24:48  -6.56  -5.07  -610.227974    2      1      
iter:  29  12:26:04  -7.05  -5.07  -610.227972    2      1      
iter:  30  12:27:22  -7.71  -5.08  -610.227971    2      1      

Converged after 30 iterations.

Dipole moment: (-53.287475, -63.771077, 1.041184) |e|*Ang

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

Kinetic:       +654.436531
Potential:     -807.607346
External:        +0.000000
XC:            -487.700682
Entropy (-ST):   -0.387772
Local:          +30.837412
--------------------------
Free energy:   -610.421857
Extrapolated:  -610.227971

Fermi level: -5.57951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97823    0.21817
  0   297     -5.55767    0.09902
  0   298     -5.44773    0.04693
  0   299     -5.43481    0.04233

  1   296     -6.00590    0.43828
  1   297     -5.61485    0.26108
  1   298     -5.44172    0.08949
  1   299     -5.44164    0.08943



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25774
  1 Ti    0.00000   -0.04955   -3.65367
  2 Ti    0.00000   -0.00357    2.98395
  3 O    -2.48380    0.00352   -0.93996
  4 O     2.48380    0.00352   -0.93996
  5 O    -0.00000    0.00221    1.45163
  6 O    -0.00000    0.01298   -1.51134
  7 Ti   -0.00000    0.02171    1.96164
  8 Ti   -0.00000    0.00067   -1.44691
  9 O    -0.84902    0.06539    0.17783
 10 O     0.84902    0.06539    0.17783
 11 O     0.00000   -0.01212   -0.83893
 12 O     0.00000   -0.08083    0.12074
 13 Ti   -0.00000    0.45501   -0.00922
 14 Ti   -0.00000    0.05256   -0.60460
 15 O    -0.03918   -0.10247    0.06055
 16 O     0.03918   -0.10247    0.06055
 17 O     0.00000   -0.07715   -1.29933
 18 O    -0.00000    0.03931    0.72432
 19 Ti   -0.00000    0.25681   -0.77406
 20 Ru    0.00000   -1.03798    0.08156
 21 O     0.38226   -0.84075    0.14768
 22 O    -0.38226   -0.84075    0.14768
 23 O    -0.00000    0.29450    0.21587
 24 O     0.00000   -0.01038    2.24768
 25 Ti   -0.00000    0.02278   -3.66913
 26 Ti   -0.00000    0.00541    2.98437
 27 O    -2.48122   -0.00088   -0.93837
 28 O     2.48122   -0.00088   -0.93837
 29 O     0.00000   -0.00944    1.37699
 30 O     0.00000   -0.00867   -1.50608
 31 Ti    0.00000   -0.03623    1.96715
 32 Ti   -0.00000    0.18515   -1.68883
 33 O    -0.90231   -0.00993    0.22927
 34 O     0.90231   -0.00993    0.22927
 35 O     0.00000   -0.00664   -0.72763
 36 O    -0.00000    0.03445    0.23385
 37 Ti    0.00000   -0.44112    0.02881
 38 Ti    0.00000   -0.10322   -0.60781
 39 O    -0.10111    0.09129    0.04590
 40 O     0.10111    0.09129    0.04590
 41 O    -0.00000    0.14184    0.45195
 42 O    -0.00000    0.11730    0.58624
 43 Ti    0.00000   -0.53856   -0.92137
 44 Ti    0.00000   -0.80689   -2.82821
 45 O    -0.24310    2.13084    0.98789
 46 O     0.24310    2.13084    0.98789
 47 O    -0.00000    0.32737    0.88939
 48 O    -0.00000    0.00524    2.24248
 49 Ti   -0.00000    0.02564   -3.61952
 50 Ti    0.00000   -0.00179    2.98949
 51 O    -2.48553   -0.00240   -0.94056
 52 O     2.48553   -0.00240   -0.94056
 53 O    -0.00000    0.01695    1.30149
 54 O    -0.00000    0.00051   -1.51121
 55 Ti   -0.00000    0.01412    1.93972
 56 Ti    0.00000   -0.19283   -1.57580
 57 O    -0.83406   -0.02675    0.12914
 58 O     0.83406   -0.02675    0.12914
 59 O    -0.00000    0.07173   -0.72264
 60 O     0.00000   -0.05314    0.25556
 61 Ti   -0.00000    0.01513   -0.53865
 62 Ti   -0.00000    0.10923   -0.62709
 63 O    -0.00294    0.02226    0.16314
 64 O     0.00294    0.02226    0.16314
 65 O     0.00000   -0.14096    0.61549
 66 O     0.00000   -0.35410    0.65373
 67 Ti   -0.00000    0.39833   -0.90354
 68 Ti   -0.00000    2.49930   -1.06900
 69 O    -0.47266   -1.50658    1.07912
 70 O     0.47266   -1.50658    1.07912
 71 O     0.00000   -0.63271    0.38949
 72 N    -0.00000    0.20788    0.24936
 73 N    -0.00000    0.06118   -0.00205
 74 O     0.00000   -0.28852   -0.19423

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.329981   25.008964    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.272973   25.654413    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.268358   26.329039    ( 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  12:31:21  -3.85   +inf  -610.218672    3      1      
iter:   2  12:33:02  -4.38  -3.49  -610.231747    3      1      
iter:   3  12:34:43  -4.79  -3.57  -610.226783    3      1      
iter:   4  12:36:25  -5.11  -3.88  -610.226786    3      1      
iter:   5  12:38:06  -4.64  -3.98  -610.226318    3      1      
iter:   6  12:39:47  -4.68  -4.22  -610.226182    3      1      
iter:   7  12:41:29  -4.38  -4.37  -610.226354    3      1      
iter:   8  12:43:10  -5.04  -4.45  -610.226253    2      1      
iter:   9  12:44:50  -5.55  -4.47  -610.226200    3      1      
iter:  10  12:46:31  -4.81  -4.55  -610.226293    3      1      
iter:  11  12:48:12  -5.70  -4.32  -610.226307    3      1      
iter:  12  12:49:53  -5.41  -4.45  -610.226381    2      1      
iter:  13  12:51:34  -6.23  -4.38  -610.226414    2      1      
iter:  14  12:53:16  -4.93  -4.40  -610.226215    3      1      
iter:  15  12:55:00  -5.73  -4.68  -610.226213    3      1      
iter:  16  12:56:38  -5.83  -4.73  -610.226198    2      1      
iter:  17  12:58:12  -6.47  -4.76  -610.226185    3      1      
iter:  18  12:59:47  -6.32  -4.93  -610.226168    3      1      
iter:  19  13:01:17  -7.25  -5.06  -610.226218    2      1      
iter:  20  13:02:41  -7.03  -5.06  -610.226174    2      1      
iter:  21  13:04:01  -7.47  -5.16  -610.226175    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287492, -63.828491, 1.036176) |e|*Ang

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

Kinetic:       +653.969709
Potential:     -807.248590
External:        +0.000000
XC:            -487.593601
Entropy (-ST):   -0.387788
Local:          +30.840201
--------------------------
Free energy:   -610.420069
Extrapolated:  -610.226175

Fermi level: -5.58403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98272    0.21817
  0   297     -5.56222    0.09905
  0   298     -5.45226    0.04693
  0   299     -5.43930    0.04232

  1   296     -6.01038    0.43828
  1   297     -5.61938    0.26110
  1   298     -5.44622    0.08948
  1   299     -5.44615    0.08942



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25798
  1 Ti    0.00000   -0.04956   -3.65436
  2 Ti    0.00000   -0.00357    2.98398
  3 O    -2.48383    0.00352   -0.93978
  4 O     2.48383    0.00352   -0.93978
  5 O    -0.00000    0.00222    1.45178
  6 O    -0.00000    0.01297   -1.51130
  7 Ti   -0.00000    0.02169    1.96166
  8 Ti   -0.00000    0.00067   -1.44679
  9 O    -0.84900    0.06539    0.17785
 10 O     0.84900    0.06539    0.17785
 11 O     0.00000   -0.01212   -0.83890
 12 O     0.00000   -0.08086    0.12055
 13 Ti   -0.00000    0.45520   -0.00897
 14 Ti   -0.00000    0.05254   -0.60434
 15 O    -0.03919   -0.10247    0.06047
 16 O     0.03919   -0.10247    0.06047
 17 O     0.00000   -0.07720   -1.29936
 18 O    -0.00000    0.03923    0.72424
 19 Ti   -0.00000    0.25728   -0.77420
 20 Ru    0.00000   -1.03712    0.07888
 21 O     0.38221   -0.84063    0.14751
 22 O    -0.38221   -0.84063    0.14751
 23 O    -0.00000    0.29423    0.21493
 24 O     0.00000   -0.01039    2.24793
 25 Ti   -0.00000    0.02279   -3.66981
 26 Ti   -0.00000    0.00542    2.98442
 27 O    -2.48125   -0.00088   -0.93818
 28 O     2.48125   -0.00088   -0.93818
 29 O     0.00000   -0.00944    1.37714
 30 O     0.00000   -0.00867   -1.50603
 31 Ti    0.00000   -0.03620    1.96716
 32 Ti   -0.00000    0.18517   -1.68872
 33 O    -0.90230   -0.00993    0.22929
 34 O     0.90230   -0.00993    0.22929
 35 O     0.00000   -0.00664   -0.72762
 36 O    -0.00000    0.03450    0.23372
 37 Ti    0.00000   -0.44138    0.02909
 38 Ti    0.00000   -0.10327   -0.60763
 39 O    -0.10107    0.09128    0.04583
 40 O     0.10107    0.09128    0.04583
 41 O    -0.00000    0.14187    0.45179
 42 O    -0.00000    0.11734    0.58610
 43 Ti    0.00000   -0.53866   -0.92079
 44 Ti    0.00000   -0.80767   -2.83007
 45 O    -0.24357    2.13060    0.98743
 46 O     0.24357    2.13060    0.98743
 47 O    -0.00000    0.32754    0.88845
 48 O    -0.00000    0.00525    2.24272
 49 Ti   -0.00000    0.02564   -3.62019
 50 Ti    0.00000   -0.00180    2.98953
 51 O    -2.48557   -0.00240   -0.94037
 52 O     2.48557   -0.00240   -0.94037
 53 O    -0.00000    0.01694    1.30165
 54 O    -0.00000    0.00051   -1.51116
 55 Ti   -0.00000    0.01411    1.93975
 56 Ti    0.00000   -0.19285   -1.57567
 57 O    -0.83405   -0.02675    0.12916
 58 O     0.83405   -0.02675    0.12916
 59 O    -0.00000    0.07174   -0.72261
 60 O     0.00000   -0.05321    0.25535
 61 Ti   -0.00000    0.01514   -0.53875
 62 Ti   -0.00000    0.10932   -0.62691
 63 O    -0.00285    0.02226    0.16306
 64 O     0.00285    0.02226    0.16306
 65 O     0.00000   -0.14104    0.61546
 66 O     0.00000   -0.35410    0.65368
 67 Ti   -0.00000    0.39793   -0.90340
 68 Ti   -0.00000    2.49927   -1.07009
 69 O    -0.47271   -1.50659    1.07864
 70 O     0.47271   -1.50659    1.07864
 71 O     0.00000   -0.63273    0.38901
 72 N    -0.00000    0.35350    0.34850
 73 N    -0.00000    0.11239    0.04135
 74 O     0.00000   -0.45360   -0.32248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.327810   25.008637    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.272941   25.653433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.271205   26.328914    ( 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  13:09:19  -3.85   +inf  -610.216399    3      1      
iter:   2  13:11:04  -4.42  -3.54  -610.227487    3      1      
iter:   3  13:12:48  -4.81  -3.63  -610.224165    3      1      
iter:   4  13:14:31  -5.13  -3.87  -610.224256    3      1      
iter:   5  13:16:13  -4.64  -3.95  -610.223723    3      1      
iter:   6  13:17:54  -4.68  -4.22  -610.223661    3      1      
iter:   7  13:19:36  -4.44  -4.37  -610.223802    3      1      
iter:   8  13:21:18  -5.22  -4.45  -610.223620    3      1      
iter:   9  13:23:00  -5.60  -4.53  -610.223622    2      1      
iter:  10  13:24:42  -5.73  -4.58  -610.223633    2      1      
iter:  11  13:26:23  -6.13  -4.53  -610.223646    2      1      
iter:  12  13:28:04  -6.41  -4.61  -610.223641    2      1      
iter:  13  13:29:44  -5.89  -4.60  -610.223574    3      1      
iter:  14  13:31:26  -5.82  -4.54  -610.223700    3      1      
iter:  15  13:33:07  -6.28  -4.57  -610.223692    2      1      
iter:  16  13:34:48  -6.45  -4.57  -610.223615    3      1      
iter:  17  13:36:29  -5.83  -4.52  -610.223718    3      1      
iter:  18  13:38:11  -6.01  -4.44  -610.223614    3      1      
iter:  19  13:39:45  -5.53  -4.57  -610.223670    3      1      
iter:  20  13:41:15  -5.27  -4.72  -610.223595    3      1      
iter:  21  13:42:38  -6.12  -4.93  -610.223669    3      1      
iter:  22  13:43:59  -6.63  -4.95  -610.223612    2      1      
iter:  23  13:45:22  -7.04  -5.03  -610.223646    2      1      
iter:  24  13:46:57  -7.04  -5.05  -610.223625    2      1      
iter:  25  13:48:32  -6.52  -5.19  -610.223629    3      1      
iter:  26  13:50:05  -6.89  -5.18  -610.223626    2      1      
iter:  27  13:51:37  -7.56  -5.24  -610.223627    2      1      

Converged after 27 iterations.

Dipole moment: (-53.287474, -63.888555, 1.036820) |e|*Ang

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

Kinetic:       +653.499046
Potential:     -806.883599
External:        +0.000000
XC:            -487.482474
Entropy (-ST):   -0.387802
Local:          +30.837301
--------------------------
Free energy:   -610.417528
Extrapolated:  -610.223627

Fermi level: -5.58364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98220    0.21817
  0   297     -5.56186    0.09906
  0   298     -5.45191    0.04695
  0   299     -5.43885    0.04230

  1   296     -6.00987    0.43827
  1   297     -5.61901    0.26112
  1   298     -5.44580    0.08945
  1   299     -5.44578    0.08944



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25785
  1 Ti    0.00000   -0.04955   -3.65399
  2 Ti    0.00000   -0.00357    2.98390
  3 O    -2.48358    0.00352   -0.93988
  4 O     2.48358    0.00352   -0.93988
  5 O    -0.00000    0.00221    1.45146
  6 O    -0.00000    0.01297   -1.51124
  7 Ti   -0.00000    0.02170    1.96138
  8 Ti   -0.00000    0.00067   -1.44702
  9 O    -0.84904    0.06539    0.17783
 10 O     0.84904    0.06539    0.17783
 11 O     0.00000   -0.01212   -0.83882
 12 O     0.00000   -0.08084    0.12075
 13 Ti   -0.00000    0.45513   -0.00931
 14 Ti   -0.00000    0.05258   -0.60477
 15 O    -0.03924   -0.10249    0.06063
 16 O     0.03924   -0.10249    0.06063
 17 O     0.00000   -0.07733   -1.29968
 18 O    -0.00000    0.03915    0.72456
 19 Ti   -0.00000    0.25753   -0.77426
 20 Ru    0.00000   -1.03593    0.08000
 21 O     0.38229   -0.84091    0.14924
 22 O    -0.38229   -0.84091    0.14924
 23 O    -0.00000    0.29392    0.21598
 24 O     0.00000   -0.01039    2.24781
 25 Ti   -0.00000    0.02278   -3.66945
 26 Ti   -0.00000    0.00541    2.98433
 27 O    -2.48100   -0.00088   -0.93828
 28 O     2.48100   -0.00088   -0.93828
 29 O     0.00000   -0.00944    1.37680
 30 O     0.00000   -0.00868   -1.50597
 31 Ti    0.00000   -0.03622    1.96690
 32 Ti   -0.00000    0.18517   -1.68893
 33 O    -0.90234   -0.00994    0.22928
 34 O     0.90234   -0.00994    0.22928
 35 O     0.00000   -0.00663   -0.72753
 36 O    -0.00000    0.03448    0.23389
 37 Ti    0.00000   -0.44119    0.02878
 38 Ti    0.00000   -0.10324   -0.60798
 39 O    -0.10118    0.09128    0.04597
 40 O     0.10118    0.09128    0.04597
 41 O    -0.00000    0.14188    0.45203
 42 O    -0.00000    0.11738    0.58632
 43 Ti    0.00000   -0.53832   -0.92016
 44 Ti    0.00000   -0.80803   -2.82759
 45 O    -0.24346    2.13031    0.98858
 46 O     0.24346    2.13031    0.98858
 47 O    -0.00000    0.32760    0.88937
 48 O    -0.00000    0.00526    2.24260
 49 Ti   -0.00000    0.02564   -3.61984
 50 Ti    0.00000   -0.00179    2.98944
 51 O    -2.48533   -0.00239   -0.94048
 52 O     2.48533   -0.00239   -0.94048
 53 O    -0.00000    0.01695    1.30132
 54 O    -0.00000    0.00052   -1.51110
 55 Ti   -0.00000    0.01412    1.93950
 56 Ti    0.00000   -0.19285   -1.57589
 57 O    -0.83410   -0.02675    0.12915
 58 O     0.83410   -0.02675    0.12915
 59 O    -0.00000    0.07173   -0.72253
 60 O     0.00000   -0.05318    0.25559
 61 Ti   -0.00000    0.01503   -0.53892
 62 Ti   -0.00000    0.10924   -0.62732
 63 O    -0.00298    0.02228    0.16320
 64 O     0.00298    0.02228    0.16320
 65 O     0.00000   -0.14094    0.61575
 66 O     0.00000   -0.35410    0.65399
 67 Ti   -0.00000    0.39742   -0.90300
 68 Ti   -0.00000    2.49894   -1.07013
 69 O    -0.47261   -1.50616    1.07978
 70 O     0.47261   -1.50616    1.07978
 71 O     0.00000   -0.63237    0.39037
 72 N    -0.00000    0.49761    0.44029
 73 N    -0.00000    0.13351    0.05952
 74 O     0.00000   -0.57842   -0.43105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.325497   25.008158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.272645   25.652175    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.274679   26.328890    ( 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  13:55:50  -3.67   +inf  -610.211743    3      1      
iter:   2  13:57:36  -4.21  -3.45  -610.225577    3      1      
iter:   3  13:59:22  -4.58  -3.53  -610.220705    3      1      
iter:   4  14:01:09  -4.90  -3.80  -610.220604    3      1      
iter:   5  14:02:56  -4.45  -3.88  -610.219664    3      1      
iter:   6  14:04:43  -4.47  -4.15  -610.219627    3      1      
iter:   7  14:06:30  -4.16  -4.29  -610.219787    3      1      
iter:   8  14:08:16  -4.95  -4.38  -610.219565    2      1      
iter:   9  14:10:02  -5.46  -4.43  -610.219528    3      1      
iter:  10  14:11:47  -5.55  -4.53  -610.219511    2      1      
iter:  11  14:13:33  -6.02  -4.46  -610.219570    2      1      
iter:  12  14:15:19  -5.48  -4.60  -610.219567    3      1      
iter:  13  14:17:05  -5.85  -4.62  -610.219570    3      1      
iter:  14  14:18:51  -6.39  -4.72  -610.219539    2      1      
iter:  15  14:20:37  -6.46  -4.75  -610.219580    2      1      
iter:  16  14:22:19  -6.61  -4.84  -610.219549    2      1      
iter:  17  14:24:02  -6.72  -5.05  -610.219542    2      1      
iter:  18  14:25:40  -7.22  -5.13  -610.219543    2      1      
iter:  19  14:27:17  -7.29  -5.16  -610.219564    2      1      
iter:  20  14:28:50  -7.41  -5.29  -610.219531    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287463, -63.950042, 1.031680) |e|*Ang

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

Kinetic:       +653.002199
Potential:     -806.505039
External:        +0.000000
XC:            -487.361949
Entropy (-ST):   -0.387831
Local:          +30.839173
--------------------------
Free energy:   -610.413447
Extrapolated:  -610.219531

Fermi level: -5.58832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98677    0.21816
  0   297     -5.56660    0.09909
  0   298     -5.45662    0.04696
  0   299     -5.44346    0.04227

  1   296     -6.01444    0.43826
  1   297     -5.62371    0.26114
  1   298     -5.45050    0.08947
  1   299     -5.45042    0.08941



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25819
  1 Ti    0.00000   -0.04955   -3.65419
  2 Ti    0.00000   -0.00357    2.98405
  3 O    -2.48375    0.00352   -0.93977
  4 O     2.48375    0.00352   -0.93977
  5 O    -0.00000    0.00222    1.45162
  6 O    -0.00000    0.01297   -1.51134
  7 Ti   -0.00000    0.02170    1.96134
  8 Ti   -0.00000    0.00067   -1.44712
  9 O    -0.84901    0.06539    0.17782
 10 O     0.84901    0.06539    0.17782
 11 O     0.00000   -0.01213   -0.83874
 12 O     0.00000   -0.08088    0.12069
 13 Ti   -0.00000    0.45534   -0.00911
 14 Ti   -0.00000    0.05254   -0.60466
 15 O    -0.03925   -0.10249    0.06061
 16 O     0.03925   -0.10249    0.06061
 17 O     0.00000   -0.07743   -1.29933
 18 O    -0.00000    0.03898    0.72491
 19 Ti   -0.00000    0.25797   -0.77613
 20 Ru    0.00000   -1.03467    0.07679
 21 O     0.38256   -0.84114    0.14821
 22 O    -0.38256   -0.84114    0.14821
 23 O    -0.00000    0.29366    0.21350
 24 O     0.00000   -0.01039    2.24813
 25 Ti   -0.00000    0.02278   -3.66964
 26 Ti   -0.00000    0.00541    2.98448
 27 O    -2.48117   -0.00088   -0.93818
 28 O     2.48117   -0.00088   -0.93818
 29 O     0.00000   -0.00944    1.37697
 30 O     0.00000   -0.00868   -1.50607
 31 Ti    0.00000   -0.03621    1.96684
 32 Ti   -0.00000    0.18516   -1.68908
 33 O    -0.90232   -0.00993    0.22926
 34 O     0.90232   -0.00993    0.22926
 35 O     0.00000   -0.00664   -0.72745
 36 O    -0.00000    0.03449    0.23392
 37 Ti    0.00000   -0.44146    0.02903
 38 Ti    0.00000   -0.10332   -0.60787
 39 O    -0.10113    0.09127    0.04594
 40 O     0.10113    0.09127    0.04594
 41 O    -0.00000    0.14192    0.45217
 42 O    -0.00000    0.11739    0.58661
 43 Ti    0.00000   -0.53806   -0.92105
 44 Ti    0.00000   -0.80874   -2.83155
 45 O    -0.24375    2.13045    0.98707
 46 O     0.24375    2.13045    0.98707
 47 O    -0.00000    0.32796    0.88713
 48 O    -0.00000    0.00525    2.24293
 49 Ti   -0.00000    0.02564   -3.62002
 50 Ti    0.00000   -0.00179    2.98959
 51 O    -2.48550   -0.00240   -0.94037
 52 O     2.48550   -0.00240   -0.94037
 53 O    -0.00000    0.01695    1.30148
 54 O    -0.00000    0.00051   -1.51120
 55 Ti   -0.00000    0.01411    1.93942
 56 Ti    0.00000   -0.19284   -1.57601
 57 O    -0.83407   -0.02675    0.12912
 58 O     0.83407   -0.02675    0.12912
 59 O    -0.00000    0.07174   -0.72243
 60 O     0.00000   -0.05317    0.25552
 61 Ti   -0.00000    0.01504   -0.53888
 62 Ti   -0.00000    0.10937   -0.62724
 63 O    -0.00288    0.02229    0.16319
 64 O     0.00288    0.02229    0.16319
 65 O     0.00000   -0.14103    0.61620
 66 O     0.00000   -0.35404    0.65433
 67 Ti   -0.00000    0.39678   -0.90420
 68 Ti   -0.00000    2.49853   -1.07259
 69 O    -0.47266   -1.50635    1.07866
 70 O     0.47266   -1.50635    1.07866
 71 O     0.00000   -0.63245    0.38886
 72 N    -0.00000    0.63251    0.52268
 73 N    -0.00000    0.22828    0.13398
 74 O     0.00000   -0.77006   -0.58216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.323185   25.007527    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.272919   25.651411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.277696   26.328601    ( 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  14:43:58  -3.85   +inf  -610.207155    3      1      
iter:   2  14:45:45  -4.44  -3.51  -610.219400    3      1      
iter:   3  14:47:31  -4.88  -3.61  -610.215822    3      1      
iter:   4  14:49:15  -5.21  -3.84  -610.215890    3      1      
iter:   5  14:51:00  -4.66  -3.94  -610.215256    3      1      
iter:   6  14:52:44  -4.72  -4.20  -610.215206    3      1      
iter:   7  14:54:28  -4.57  -4.37  -610.215278    3      1      
iter:   8  14:56:13  -5.29  -4.42  -610.215090    3      1      
iter:   9  14:57:57  -5.62  -4.52  -610.215096    2      1      
iter:  10  14:59:40  -5.92  -4.61  -610.215127    3      1      
iter:  11  15:01:23  -5.95  -4.64  -610.215271    3      1      
iter:  12  15:03:06  -5.65  -4.68  -610.215104    3      1      
iter:  13  15:04:50  -6.60  -4.78  -610.215137    2      1      
iter:  14  15:06:33  -6.92  -4.80  -610.215135    2      1      
iter:  15  15:08:16  -6.62  -4.81  -610.215107    2      1      
iter:  16  15:09:57  -6.20  -4.91  -610.215115    3      1      
iter:  17  15:11:39  -6.44  -4.99  -610.215102    2      1      
iter:  18  15:13:19  -6.79  -5.04  -610.215104    2      1      
iter:  19  15:15:00  -6.14  -5.20  -610.215119    2      1      
iter:  20  15:16:42  -6.43  -5.19  -610.215107    2      1      
iter:  21  15:18:18  -7.31  -5.40  -610.215117    2      1      
iter:  22  15:19:47  -7.01  -5.53  -610.215104    2      1      
iter:  23  15:21:05  -8.04  -5.57  -610.215114    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287477, -64.012170, 1.029642) |e|*Ang

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

Kinetic:       +652.470869
Potential:     -806.090823
External:        +0.000000
XC:            -487.240765
Entropy (-ST):   -0.387789
Local:          +30.839500
--------------------------
Free energy:   -610.409008
Extrapolated:  -610.215114

Fermi level: -5.59020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98864    0.21816
  0   297     -5.56853    0.09912
  0   298     -5.45857    0.04699
  0   299     -5.44521    0.04223

  1   296     -6.01630    0.43826
  1   297     -5.62562    0.26117
  1   298     -5.45245    0.08951
  1   299     -5.45216    0.08931



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25806
  1 Ti    0.00000   -0.04955   -3.65469
  2 Ti    0.00000   -0.00357    2.98359
  3 O    -2.48367    0.00352   -0.93998
  4 O     2.48367    0.00352   -0.93998
  5 O    -0.00000    0.00221    1.45153
  6 O    -0.00000    0.01297   -1.51115
  7 Ti   -0.00000    0.02169    1.96133
  8 Ti   -0.00000    0.00068   -1.44723
  9 O    -0.84901    0.06539    0.17788
 10 O     0.84901    0.06539    0.17788
 11 O     0.00000   -0.01212   -0.83863
 12 O     0.00000   -0.08085    0.12083
 13 Ti   -0.00000    0.45529   -0.00917
 14 Ti   -0.00000    0.05260   -0.60452
 15 O    -0.03930   -0.10252    0.06060
 16 O     0.03930   -0.10252    0.06060
 17 O     0.00000   -0.07745   -1.30047
 18 O    -0.00000    0.03900    0.72488
 19 Ti   -0.00000    0.25831   -0.77505
 20 Ru    0.00000   -1.03390    0.07921
 21 O     0.38271   -0.84156    0.14935
 22 O    -0.38271   -0.84156    0.14935
 23 O    -0.00000    0.29341    0.21384
 24 O     0.00000   -0.01039    2.24801
 25 Ti   -0.00000    0.02278   -3.67015
 26 Ti   -0.00000    0.00542    2.98403
 27 O    -2.48109   -0.00088   -0.93838
 28 O     2.48109   -0.00088   -0.93838
 29 O     0.00000   -0.00943    1.37688
 30 O     0.00000   -0.00868   -1.50588
 31 Ti    0.00000   -0.03620    1.96685
 32 Ti   -0.00000    0.18517   -1.68916
 33 O    -0.90231   -0.00993    0.22932
 34 O     0.90231   -0.00993    0.22932
 35 O     0.00000   -0.00663   -0.72736
 36 O    -0.00000    0.03454    0.23403
 37 Ti    0.00000   -0.44148    0.02891
 38 Ti    0.00000   -0.10333   -0.60769
 39 O    -0.10122    0.09130    0.04595
 40 O     0.10122    0.09130    0.04595
 41 O    -0.00000    0.14197    0.45236
 42 O    -0.00000    0.11749    0.58653
 43 Ti    0.00000   -0.53809   -0.91962
 44 Ti    0.00000   -0.80907   -2.82924
 45 O    -0.24358    2.13048    0.98785
 46 O     0.24358    2.13048    0.98785
 47 O    -0.00000    0.32813    0.88778
 48 O    -0.00000    0.00525    2.24280
 49 Ti   -0.00000    0.02564   -3.62053
 50 Ti    0.00000   -0.00180    2.98913
 51 O    -2.48541   -0.00240   -0.94057
 52 O     2.48541   -0.00240   -0.94057
 53 O    -0.00000    0.01695    1.30140
 54 O    -0.00000    0.00052   -1.51101
 55 Ti   -0.00000    0.01411    1.93944
 56 Ti    0.00000   -0.19286   -1.57612
 57 O    -0.83407   -0.02675    0.12920
 58 O     0.83407   -0.02675    0.12920
 59 O    -0.00000    0.07173   -0.72234
 60 O     0.00000   -0.05323    0.25567
 61 Ti   -0.00000    0.01511   -0.53897
 62 Ti   -0.00000    0.10931   -0.62713
 63 O    -0.00294    0.02229    0.16320
 64 O     0.00294    0.02229    0.16320
 65 O     0.00000   -0.14102    0.61613
 66 O     0.00000   -0.35409    0.65434
 67 Ti   -0.00000    0.39636   -0.90305
 68 Ti   -0.00000    2.49847   -1.07198
 69 O    -0.47266   -1.50604    1.07975
 70 O     0.47266   -1.50604    1.07975
 71 O     0.00000   -0.63236    0.38971
 72 N    -0.00000    0.83120    0.64428
 73 N    -0.00000    0.18699    0.10785
 74 O     0.00000   -0.90239   -0.68596

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.321491   25.007094    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.272417   25.650147    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.280916   26.328441    ( 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  15:25:09  -3.74   +inf  -610.203494    3      1      
iter:   2  15:26:55  -4.27  -3.53  -610.214527    3      1      
iter:   3  15:28:41  -4.60  -3.60  -610.210580    3      1      
iter:   4  15:30:27  -4.91  -3.87  -610.210588    3      1      
iter:   5  15:32:12  -4.43  -3.93  -610.209915    3      1      
iter:   6  15:33:57  -4.55  -4.22  -610.209901    3      1      
iter:   7  15:35:41  -4.25  -4.34  -610.210132    3      1      
iter:   8  15:37:24  -4.82  -4.47  -610.209996    3      1      
iter:   9  15:39:09  -5.60  -4.49  -610.209849    2      1      
iter:  10  15:40:53  -5.07  -4.67  -610.209917    3      1      
iter:  11  15:42:38  -5.85  -4.68  -610.209980    3      1      
iter:  12  15:44:22  -5.72  -4.71  -610.209928    3      1      
iter:  13  15:46:07  -6.41  -4.76  -610.209933    2      1      
iter:  14  15:47:51  -6.36  -4.82  -610.209900    2      1      
iter:  15  15:49:35  -5.97  -4.91  -610.209942    2      1      
iter:  16  15:51:19  -6.70  -4.92  -610.209925    2      1      
iter:  17  15:52:58  -6.21  -4.99  -610.209917    2      1      
iter:  18  15:54:33  -6.91  -5.13  -610.209911    2      1      
iter:  19  15:56:07  -6.64  -5.20  -610.209935    2      1      
iter:  20  15:57:37  -7.61  -5.17  -610.209913    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287474, -64.058925, 1.027809) |e|*Ang

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

Kinetic:       +652.077330
Potential:     -805.788945
External:        +0.000000
XC:            -487.141281
Entropy (-ST):   -0.387807
Local:          +30.836886
--------------------------
Free energy:   -610.403817
Extrapolated:  -610.209913

Fermi level: -5.59207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99042    0.21816
  0   297     -5.57044    0.09914
  0   298     -5.46044    0.04699
  0   299     -5.44706    0.04222

  1   296     -6.01808    0.43826
  1   297     -5.62751    0.26120
  1   298     -5.45431    0.08951
  1   299     -5.45401    0.08930



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25816
  1 Ti    0.00000   -0.04955   -3.65442
  2 Ti    0.00000   -0.00357    2.98346
  3 O    -2.48359    0.00351   -0.93979
  4 O     2.48359    0.00351   -0.93979
  5 O    -0.00000    0.00221    1.45183
  6 O    -0.00000    0.01297   -1.51107
  7 Ti   -0.00000    0.02170    1.96131
  8 Ti   -0.00000    0.00068   -1.44718
  9 O    -0.84904    0.06539    0.17790
 10 O     0.84904    0.06539    0.17790
 11 O     0.00000   -0.01212   -0.83868
 12 O     0.00000   -0.08084    0.12087
 13 Ti   -0.00000    0.45559   -0.00915
 14 Ti   -0.00000    0.05256   -0.60494
 15 O    -0.03927   -0.10251    0.06068
 16 O     0.03927   -0.10251    0.06068
 17 O     0.00000   -0.07769   -1.30029
 18 O    -0.00000    0.03884    0.72463
 19 Ti   -0.00000    0.25857   -0.77557
 20 Ru    0.00000   -1.03279    0.07767
 21 O     0.38266   -0.84166    0.15027
 22 O    -0.38266   -0.84166    0.15027
 23 O    -0.00000    0.29277    0.21455
 24 O     0.00000   -0.01039    2.24810
 25 Ti   -0.00000    0.02278   -3.66988
 26 Ti   -0.00000    0.00542    2.98389
 27 O    -2.48101   -0.00088   -0.93819
 28 O     2.48101   -0.00088   -0.93819
 29 O     0.00000   -0.00944    1.37719
 30 O     0.00000   -0.00868   -1.50581
 31 Ti    0.00000   -0.03621    1.96682
 32 Ti   -0.00000    0.18517   -1.68913
 33 O    -0.90234   -0.00993    0.22935
 34 O     0.90234   -0.00993    0.22935
 35 O     0.00000   -0.00663   -0.72737
 36 O    -0.00000    0.03455    0.23405
 37 Ti    0.00000   -0.44181    0.02889
 38 Ti    0.00000   -0.10335   -0.60812
 39 O    -0.10119    0.09127    0.04599
 40 O     0.10119    0.09127    0.04599
 41 O    -0.00000    0.14200    0.45212
 42 O    -0.00000    0.11752    0.58625
 43 Ti    0.00000   -0.53762   -0.91941
 44 Ti    0.00000   -0.80968   -2.82723
 45 O    -0.24378    2.13017    0.98770
 46 O     0.24378    2.13017    0.98770
 47 O    -0.00000    0.32825    0.88738
 48 O    -0.00000    0.00525    2.24289
 49 Ti   -0.00000    0.02564   -3.62026
 50 Ti    0.00000   -0.00180    2.98900
 51 O    -2.48534   -0.00239   -0.94038
 52 O     2.48534   -0.00239   -0.94038
 53 O    -0.00000    0.01694    1.30169
 54 O    -0.00000    0.00051   -1.51094
 55 Ti   -0.00000    0.01410    1.93941
 56 Ti    0.00000   -0.19285   -1.57608
 57 O    -0.83410   -0.02675    0.12922
 58 O     0.83410   -0.02675    0.12922
 59 O    -0.00000    0.07173   -0.72237
 60 O     0.00000   -0.05326    0.25569
 61 Ti   -0.00000    0.01511   -0.53924
 62 Ti   -0.00000    0.10939   -0.62755
 63 O    -0.00292    0.02231    0.16323
 64 O     0.00292    0.02231    0.16323
 65 O     0.00000   -0.14098    0.61618
 66 O     0.00000   -0.35405    0.65412
 67 Ti   -0.00000    0.39574   -0.90324
 68 Ti   -0.00000    2.49811   -1.07271
 69 O    -0.47264   -1.50585    1.07947
 70 O     0.47264   -1.50585    1.07947
 71 O     0.00000   -0.63188    0.39063
 72 N    -0.00000    0.89169    0.67920
 73 N    -0.00000    0.31322    0.20090
 74 O     0.00000   -1.10353   -0.81597

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.319123   25.006225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.272474   25.649179    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.283805   26.327958    ( 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  16:01:37  -3.85   +inf  -610.195829    3      1      
iter:   2  16:03:22  -4.45  -3.50  -610.208330    3      1      
iter:   3  16:05:07  -4.89  -3.59  -610.204454    3      1      
iter:   4  16:06:52  -5.23  -3.84  -610.204491    3      1      
iter:   5  16:08:36  -4.64  -3.94  -610.203872    3      1      
iter:   6  16:10:21  -4.74  -4.20  -610.203821    3      1      
iter:   7  16:12:05  -4.60  -4.38  -610.203905    3      1      
iter:   8  16:13:50  -5.29  -4.43  -610.203721    3      1      
iter:   9  16:15:34  -5.59  -4.53  -610.203731    2      1      
iter:  10  16:17:20  -5.92  -4.61  -610.203758    3      1      
iter:  11  16:19:04  -6.06  -4.65  -610.203893    3      1      
iter:  12  16:20:49  -5.66  -4.67  -610.203737    3      1      
iter:  13  16:22:33  -6.48  -4.80  -610.203767    2      1      
iter:  14  16:24:18  -6.31  -4.81  -610.203770    2      1      
iter:  15  16:26:02  -6.74  -4.82  -610.203730    3      1      
iter:  16  16:27:48  -6.36  -4.92  -610.203736    3      1      
iter:  17  16:29:28  -6.74  -4.97  -610.203760    2      1      
iter:  18  16:31:07  -7.14  -5.10  -610.203745    2      1      
iter:  19  16:32:44  -7.02  -5.25  -610.203770    2      1      
iter:  20  16:34:18  -6.69  -5.25  -610.203752    2      1      
iter:  21  16:35:52  -6.75  -5.27  -610.203749    2      1      
iter:  22  16:37:25  -7.72  -5.44  -610.203751    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287493, -64.122342, 1.024882) |e|*Ang

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

Kinetic:       +651.584983
Potential:     -805.407855
External:        +0.000000
XC:            -487.025474
Entropy (-ST):   -0.387794
Local:          +30.838492
--------------------------
Free energy:   -610.397648
Extrapolated:  -610.203751

Fermi level: -5.59476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99306    0.21816
  0   297     -5.57317    0.09916
  0   298     -5.46320    0.04701
  0   299     -5.44963    0.04218

  1   296     -6.02073    0.43825
  1   297     -5.63023    0.26122
  1   298     -5.45707    0.08955
  1   299     -5.45659    0.08922



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25859
  1 Ti    0.00000   -0.04956   -3.65412
  2 Ti    0.00000   -0.00357    2.98362
  3 O    -2.48365    0.00351   -0.93983
  4 O     2.48365    0.00351   -0.93983
  5 O    -0.00000    0.00221    1.45171
  6 O    -0.00000    0.01297   -1.51105
  7 Ti   -0.00000    0.02172    1.96113
  8 Ti   -0.00000    0.00067   -1.44768
  9 O    -0.84900    0.06539    0.17789
 10 O     0.84900    0.06539    0.17789
 11 O     0.00000   -0.01212   -0.83850
 12 O     0.00000   -0.08085    0.12096
 13 Ti   -0.00000    0.45553   -0.00928
 14 Ti   -0.00000    0.05262   -0.60474
 15 O    -0.03930   -0.10254    0.06061
 16 O     0.03930   -0.10254    0.06061
 17 O     0.00000   -0.07760   -1.30100
 18 O    -0.00000    0.03885    0.72499
 19 Ti   -0.00000    0.25875   -0.77599
 20 Ru    0.00000   -1.03204    0.07868
 21 O     0.38280   -0.84204    0.15023
 22 O    -0.38280   -0.84204    0.15023
 23 O    -0.00000    0.29258    0.21354
 24 O     0.00000   -0.01038    2.24852
 25 Ti   -0.00000    0.02278   -3.66957
 26 Ti   -0.00000    0.00542    2.98405
 27 O    -2.48108   -0.00088   -0.93823
 28 O     2.48108   -0.00088   -0.93823
 29 O     0.00000   -0.00943    1.37707
 30 O     0.00000   -0.00868   -1.50578
 31 Ti    0.00000   -0.03623    1.96665
 32 Ti   -0.00000    0.18514   -1.68967
 33 O    -0.90230   -0.00993    0.22933
 34 O     0.90230   -0.00993    0.22933
 35 O     0.00000   -0.00663   -0.72724
 36 O    -0.00000    0.03454    0.23421
 37 Ti    0.00000   -0.44174    0.02882
 38 Ti    0.00000   -0.10339   -0.60781
 39 O    -0.10121    0.09130    0.04595
 40 O     0.10121    0.09130    0.04595
 41 O    -0.00000    0.14204    0.45251
 42 O    -0.00000    0.11757    0.58658
 43 Ti    0.00000   -0.53753   -0.91958
 44 Ti    0.00000   -0.81010   -2.82809
 45 O    -0.24380    2.13042    0.98737
 46 O     0.24380    2.13042    0.98737
 47 O    -0.00000    0.32852    0.88672
 48 O    -0.00000    0.00525    2.24331
 49 Ti   -0.00000    0.02565   -3.61997
 50 Ti    0.00000   -0.00179    2.98916
 51 O    -2.48540   -0.00240   -0.94042
 52 O     2.48540   -0.00240   -0.94042
 53 O    -0.00000    0.01694    1.30158
 54 O    -0.00000    0.00051   -1.51091
 55 Ti   -0.00000    0.01411    1.93921
 56 Ti    0.00000   -0.19282   -1.57661
 57 O    -0.83406   -0.02675    0.12919
 58 O     0.83406   -0.02675    0.12919
 59 O    -0.00000    0.07173   -0.72220
 60 O     0.00000   -0.05321    0.25581
 61 Ti   -0.00000    0.01507   -0.53922
 62 Ti   -0.00000    0.10937   -0.62734
 63 O    -0.00287    0.02231    0.16323
 64 O     0.00287    0.02231    0.16323
 65 O     0.00000   -0.14103    0.61640
 66 O     0.00000   -0.35406    0.65450
 67 Ti   -0.00000    0.39526   -0.90354
 68 Ti   -0.00000    2.49801   -1.07341
 69 O    -0.47276   -1.50584    1.07958
 70 O     0.47276   -1.50584    1.07958
 71 O     0.00000   -0.63186    0.39037
 72 N    -0.00000    1.06856    0.78634
 73 N    -0.00000    0.28780    0.18572
 74 O     0.00000   -1.27949   -0.91952

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.316797   25.005241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.272339   25.648037    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.286209   26.327299    ( 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  16:43:12  -3.94   +inf  -610.189915    3      1      
iter:   2  16:44:56  -4.54  -3.53  -610.201834    3      1      
iter:   3  16:46:41  -5.03  -3.61  -610.197819    3      1      
iter:   4  16:48:25  -5.34  -3.90  -610.197916    3      1      
iter:   5  16:50:11  -4.75  -4.01  -610.197551    3      1      
iter:   6  16:51:59  -4.80  -4.24  -610.197386    3      1      
iter:   7  16:53:47  -4.72  -4.44  -610.197533    3      1      
iter:   8  16:55:40  -5.42  -4.47  -610.197401    3      1      
iter:   9  16:57:33  -5.70  -4.56  -610.197419    2      1      
iter:  10  16:59:27  -6.04  -4.61  -610.197428    3      1      
iter:  11  17:01:18  -5.97  -4.64  -610.197461    3      1      
iter:  12  17:03:15  -6.02  -4.75  -610.197408    2      1      
iter:  13  17:05:08  -6.77  -4.84  -610.197433    2      1      
iter:  14  17:06:58  -6.87  -4.84  -610.197400    2      1      
iter:  15  17:08:52  -6.56  -4.89  -610.197416    3      1      
iter:  16  17:10:43  -6.30  -4.92  -610.197409    2      1      
iter:  17  17:12:30  -6.92  -4.97  -610.197416    3      1      
iter:  18  17:14:14  -6.05  -5.07  -610.197406    2      1      
iter:  19  17:15:58  -6.93  -5.17  -610.197420    2      1      
iter:  20  17:17:33  -7.08  -5.22  -610.197399    2      1      
iter:  21  17:19:09  -7.91  -5.31  -610.197412    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287489, -64.185609, 1.023328) |e|*Ang

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

Kinetic:       +651.166969
Potential:     -805.085814
External:        +0.000000
XC:            -486.922749
Entropy (-ST):   -0.387794
Local:          +30.838080
--------------------------
Free energy:   -610.391309
Extrapolated:  -610.197412

Fermi level: -5.59624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99449    0.21816
  0   297     -5.57467    0.09918
  0   298     -5.46472    0.04703
  0   299     -5.45103    0.04215

  1   296     -6.02214    0.43825
  1   297     -5.63171    0.26123
  1   298     -5.45858    0.08958
  1   299     -5.45801    0.08917



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25850
  1 Ti    0.00000   -0.04955   -3.65456
  2 Ti    0.00000   -0.00357    2.98343
  3 O    -2.48374    0.00352   -0.93966
  4 O     2.48374    0.00352   -0.93966
  5 O    -0.00000    0.00222    1.45191
  6 O    -0.00000    0.01297   -1.51091
  7 Ti   -0.00000    0.02169    1.96101
  8 Ti   -0.00000    0.00066   -1.44767
  9 O    -0.84900    0.06538    0.17787
 10 O     0.84900    0.06538    0.17787
 11 O     0.00000   -0.01213   -0.83858
 12 O     0.00000   -0.08087    0.12082
 13 Ti   -0.00000    0.45547   -0.00935
 14 Ti   -0.00000    0.05264   -0.60472
 15 O    -0.03930   -0.10259    0.06054
 16 O     0.03930   -0.10259    0.06054
 17 O     0.00000   -0.07756   -1.30104
 18 O    -0.00000    0.03877    0.72484
 19 Ti   -0.00000    0.25919   -0.77644
 20 Ru    0.00000   -1.03116    0.07906
 21 O     0.38285   -0.84231    0.14999
 22 O    -0.38285   -0.84231    0.14999
 23 O    -0.00000    0.29222    0.21317
 24 O     0.00000   -0.01038    2.24844
 25 Ti   -0.00000    0.02278   -3.67002
 26 Ti   -0.00000    0.00542    2.98386
 27 O    -2.48116   -0.00088   -0.93806
 28 O     2.48116   -0.00088   -0.93806
 29 O     0.00000   -0.00943    1.37728
 30 O     0.00000   -0.00867   -1.50564
 31 Ti    0.00000   -0.03621    1.96651
 32 Ti   -0.00000    0.18517   -1.68964
 33 O    -0.90230   -0.00992    0.22931
 34 O     0.90230   -0.00992    0.22931
 35 O     0.00000   -0.00661   -0.72733
 36 O    -0.00000    0.03456    0.23416
 37 Ti    0.00000   -0.44159    0.02888
 38 Ti    0.00000   -0.10340   -0.60775
 39 O    -0.10120    0.09135    0.04589
 40 O     0.10120    0.09135    0.04589
 41 O    -0.00000    0.14207    0.45268
 42 O    -0.00000    0.11760    0.58641
 43 Ti    0.00000   -0.53726   -0.91979
 44 Ti    0.00000   -0.81068   -2.82795
 45 O    -0.24397    2.13063    0.98633
 46 O     0.24397    2.13063    0.98633
 47 O    -0.00000    0.32867    0.88592
 48 O    -0.00000    0.00525    2.24323
 49 Ti   -0.00000    0.02565   -3.62040
 50 Ti    0.00000   -0.00180    2.98897
 51 O    -2.48548   -0.00240   -0.94025
 52 O     2.48548   -0.00240   -0.94025
 53 O    -0.00000    0.01694    1.30178
 54 O    -0.00000    0.00051   -1.51077
 55 Ti   -0.00000    0.01411    1.93910
 56 Ti    0.00000   -0.19285   -1.57656
 57 O    -0.83406   -0.02675    0.12918
 58 O     0.83406   -0.02675    0.12918
 59 O    -0.00000    0.07172   -0.72228
 60 O     0.00000   -0.05322    0.25575
 61 Ti   -0.00000    0.01499   -0.53917
 62 Ti   -0.00000    0.10935   -0.62734
 63 O    -0.00282    0.02231    0.16320
 64 O     0.00282    0.02231    0.16320
 65 O     0.00000   -0.14111    0.61648
 66 O     0.00000   -0.35406    0.65430
 67 Ti   -0.00000    0.39463   -0.90403
 68 Ti   -0.00000    2.49776   -1.07434
 69 O    -0.47283   -1.50596    1.07886
 70 O     0.47283   -1.50596    1.07886
 71 O     0.00000   -0.63174    0.39040
 72 N    -0.00000    1.21532    0.87546
 73 N    -0.00000    0.26001    0.17240
 74 O     0.00000   -1.42637   -1.00628

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.315107   25.004564    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.270888   25.646017    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.288593   26.326798    ( 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  17:27:22  -3.74   +inf  -610.185825    3      1      
iter:   2  17:29:14  -4.30  -3.64  -610.193629    3      1      
iter:   3  17:31:10  -4.59  -3.70  -610.190940    2      1      
iter:   4  17:33:11  -4.85  -3.96  -610.191025    3      1      
iter:   5  17:35:07  -4.37  -4.02  -610.190534    3      1      
iter:   6  17:37:03  -4.73  -4.27  -610.190611    2      1      
iter:   7  17:39:03  -4.54  -4.36  -610.190881    3      1      
iter:   8  17:41:04  -4.78  -4.54  -610.190732    3      1      
iter:   9  17:43:01  -5.69  -4.56  -610.190525    2      1      
iter:  10  17:45:03  -5.40  -4.69  -610.190559    2      1      
iter:  11  17:47:02  -6.43  -4.79  -610.190687    2      1      
iter:  12  17:49:04  -6.46  -4.81  -610.190674    2      1      
iter:  13  17:51:05  -6.65  -4.89  -610.190633    2      1      
iter:  14  17:52:53  -6.75  -5.02  -610.190625    2      1      
iter:  15  17:54:44  -6.71  -5.11  -610.190648    2      1      
iter:  16  17:56:34  -7.23  -5.17  -610.190626    2      1      
iter:  17  17:58:28  -7.26  -5.29  -610.190656    2      1      
iter:  18  18:00:18  -7.77  -5.43  -610.190652    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287487, -64.233418, 1.020019) |e|*Ang

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

Kinetic:       +650.885128
Potential:     -804.869124
External:        +0.000000
XC:            -486.849142
Entropy (-ST):   -0.387790
Local:          +30.836382
--------------------------
Free energy:   -610.384547
Extrapolated:  -610.190652

Fermi level: -5.59939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99755    0.21815
  0   297     -5.57788    0.09921
  0   298     -5.46791    0.04704
  0   299     -5.45411    0.04213

  1   296     -6.02522    0.43825
  1   297     -5.63491    0.26128
  1   298     -5.46176    0.08960
  1   299     -5.46107    0.08911



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25857
  1 Ti    0.00000   -0.04954   -3.65441
  2 Ti    0.00000   -0.00357    2.98344
  3 O    -2.48363    0.00351   -0.93961
  4 O     2.48363    0.00351   -0.93961
  5 O    -0.00000    0.00222    1.45197
  6 O    -0.00000    0.01297   -1.51092
  7 Ti   -0.00000    0.02170    1.96102
  8 Ti   -0.00000    0.00067   -1.44759
  9 O    -0.84902    0.06539    0.17793
 10 O     0.84902    0.06539    0.17793
 11 O     0.00000   -0.01213   -0.83852
 12 O     0.00000   -0.08085    0.12097
 13 Ti   -0.00000    0.45569   -0.00944
 14 Ti   -0.00000    0.05262   -0.60521
 15 O    -0.03934   -0.10258    0.06066
 16 O     0.03934   -0.10258    0.06066
 17 O     0.00000   -0.07781   -1.30152
 18 O    -0.00000    0.03863    0.72495
 19 Ti   -0.00000    0.25933   -0.77689
 20 Ru    0.00000   -1.02987    0.07780
 21 O     0.38301   -0.84256    0.15136
 22 O    -0.38301   -0.84256    0.15136
 23 O    -0.00000    0.29165    0.21389
 24 O     0.00000   -0.01039    2.24851
 25 Ti   -0.00000    0.02277   -3.66987
 26 Ti   -0.00000    0.00541    2.98388
 27 O    -2.48105   -0.00088   -0.93801
 28 O     2.48105   -0.00088   -0.93801
 29 O     0.00000   -0.00943    1.37733
 30 O     0.00000   -0.00868   -1.50566
 31 Ti    0.00000   -0.03621    1.96653
 32 Ti   -0.00000    0.18517   -1.68954
 33 O    -0.90232   -0.00993    0.22938
 34 O     0.90232   -0.00993    0.22938
 35 O     0.00000   -0.00662   -0.72723
 36 O    -0.00000    0.03461    0.23426
 37 Ti    0.00000   -0.44190    0.02865
 38 Ti    0.00000   -0.10339   -0.60824
 39 O    -0.10125    0.09131    0.04597
 40 O     0.10125    0.09131    0.04597
 41 O    -0.00000    0.14210    0.45267
 42 O    -0.00000    0.11767    0.58643
 43 Ti    0.00000   -0.53673   -0.91907
 44 Ti    0.00000   -0.81122   -2.82585
 45 O    -0.24399    2.13026    0.98705
 46 O     0.24399    2.13026    0.98705
 47 O    -0.00000    0.32879    0.88595
 48 O    -0.00000    0.00525    2.24330
 49 Ti   -0.00000    0.02565   -3.62025
 50 Ti    0.00000   -0.00179    2.98898
 51 O    -2.48538   -0.00239   -0.94020
 52 O     2.48538   -0.00239   -0.94020
 53 O    -0.00000    0.01694    1.30184
 54 O    -0.00000    0.00051   -1.51078
 55 Ti   -0.00000    0.01411    1.93913
 56 Ti    0.00000   -0.19285   -1.57648
 57 O    -0.83407   -0.02675    0.12925
 58 O     0.83407   -0.02675    0.12925
 59 O    -0.00000    0.07172   -0.72220
 60 O     0.00000   -0.05328    0.25587
 61 Ti   -0.00000    0.01506   -0.53961
 62 Ti   -0.00000    0.10938   -0.62782
 63 O    -0.00287    0.02234    0.16325
 64 O     0.00287    0.02234    0.16325
 65 O     0.00000   -0.14105    0.61668
 66 O     0.00000   -0.35407    0.65445
 67 Ti   -0.00000    0.39395   -0.90375
 68 Ti   -0.00000    2.49742   -1.07481
 69 O    -0.47278   -1.50557    1.07947
 70 O     0.47278   -1.50557    1.07947
 71 O     0.00000   -0.63123    0.39144
 72 N    -0.00000    1.18514    0.84713
 73 N    -0.00000    0.47347    0.32154
 74 O     0.00000   -1.62888   -1.13947

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.311513   25.002695    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.271546   25.645245    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.290248   26.325352    ( 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  18:15:55  -3.63   +inf  -610.173790    3      1      
iter:   2  18:17:53  -4.20  -3.40  -610.190312    3      1      
iter:   3  18:19:54  -4.60  -3.50  -610.184568    3      1      
iter:   4  18:21:55  -4.90  -3.76  -610.184368    3      1      
iter:   5  18:23:54  -4.44  -3.85  -610.183197    3      1      
iter:   6  18:25:53  -4.59  -4.10  -610.183216    3      1      
iter:   7  18:27:53  -4.33  -4.28  -610.183177    3      1      
iter:   8  18:29:53  -5.13  -4.37  -610.182919    2      1      
iter:   9  18:31:54  -5.52  -4.45  -610.182901    3      1      
iter:  10  18:33:53  -5.67  -4.55  -610.182906    3      1      
iter:  11  18:35:53  -5.74  -4.55  -610.183012    3      1      
iter:  12  18:37:53  -5.89  -4.57  -610.182938    3      1      
iter:  13  18:39:52  -6.31  -4.65  -610.182952    3      1      
iter:  14  18:41:51  -6.31  -4.68  -610.182942    3      1      
iter:  15  18:43:49  -6.55  -4.77  -610.182973    2      1      
iter:  16  18:45:48  -6.67  -4.89  -610.182958    2      1      
iter:  17  18:47:47  -6.85  -5.01  -610.182943    2      1      
iter:  18  18:49:46  -7.03  -5.25  -610.182938    2      1      
iter:  19  18:51:34  -6.91  -5.31  -610.182947    2      1      
iter:  20  18:53:21  -7.64  -5.35  -610.182940    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287473, -64.330934, 1.021568) |e|*Ang

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

Kinetic:       +650.319628
Potential:     -804.428057
External:        +0.000000
XC:            -486.717874
Entropy (-ST):   -0.387814
Local:          +30.837269
--------------------------
Free energy:   -610.376847
Extrapolated:  -610.182940

Fermi level: -5.59795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99612    0.21815
  0   297     -5.57645    0.09921
  0   298     -5.46643    0.04703
  0   299     -5.45272    0.04214

  1   296     -6.02378    0.43824
  1   297     -5.63345    0.26126
  1   298     -5.46028    0.08957
  1   299     -5.45972    0.08917



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25843
  1 Ti    0.00000   -0.04955   -3.65450
  2 Ti    0.00000   -0.00357    2.98339
  3 O    -2.48368    0.00351   -0.93975
  4 O     2.48368    0.00351   -0.93975
  5 O    -0.00000    0.00222    1.45185
  6 O    -0.00000    0.01297   -1.51094
  7 Ti   -0.00000    0.02171    1.96113
  8 Ti   -0.00000    0.00068   -1.44748
  9 O    -0.84899    0.06540    0.17794
 10 O     0.84899    0.06540    0.17794
 11 O     0.00000   -0.01213   -0.83851
 12 O     0.00000   -0.08085    0.12102
 13 Ti   -0.00000    0.45572   -0.00932
 14 Ti   -0.00000    0.05265   -0.60503
 15 O    -0.03926   -0.10256    0.06068
 16 O     0.03926   -0.10256    0.06068
 17 O     0.00000   -0.07781   -1.30099
 18 O    -0.00000    0.03868    0.72493
 19 Ti   -0.00000    0.25966   -0.77683
 20 Ru    0.00000   -1.02992    0.07725
 21 O     0.38285   -0.84255    0.15077
 22 O    -0.38285   -0.84255    0.15077
 23 O    -0.00000    0.29183    0.21294
 24 O     0.00000   -0.01039    2.24837
 25 Ti   -0.00000    0.02277   -3.66996
 26 Ti   -0.00000    0.00541    2.98382
 27 O    -2.48110   -0.00088   -0.93816
 28 O     2.48110   -0.00088   -0.93816
 29 O     0.00000   -0.00944    1.37720
 30 O     0.00000   -0.00868   -1.50568
 31 Ti    0.00000   -0.03621    1.96665
 32 Ti   -0.00000    0.18516   -1.68943
 33 O    -0.90230   -0.00994    0.22938
 34 O     0.90230   -0.00994    0.22938
 35 O     0.00000   -0.00663   -0.72722
 36 O    -0.00000    0.03458    0.23424
 37 Ti    0.00000   -0.44194    0.02881
 38 Ti    0.00000   -0.10344   -0.60810
 39 O    -0.10117    0.09129    0.04601
 40 O     0.10117    0.09129    0.04601
 41 O    -0.00000    0.14205    0.45256
 42 O    -0.00000    0.11767    0.58645
 43 Ti    0.00000   -0.53716   -0.91928
 44 Ti    0.00000   -0.81140   -2.82699
 45 O    -0.24410    2.13027    0.98652
 46 O     0.24410    2.13027    0.98652
 47 O    -0.00000    0.32892    0.88575
 48 O    -0.00000    0.00525    2.24316
 49 Ti   -0.00000    0.02565   -3.62034
 50 Ti    0.00000   -0.00180    2.98893
 51 O    -2.48543   -0.00239   -0.94035
 52 O     2.48543   -0.00239   -0.94035
 53 O    -0.00000    0.01694    1.30171
 54 O    -0.00000    0.00052   -1.51081
 55 Ti   -0.00000    0.01410    1.93923
 56 Ti    0.00000   -0.19284   -1.57637
 57 O    -0.83405   -0.02675    0.12924
 58 O     0.83405   -0.02675    0.12924
 59 O    -0.00000    0.07174   -0.72218
 60 O     0.00000   -0.05326    0.25587
 61 Ti   -0.00000    0.01507   -0.53953
 62 Ti   -0.00000    0.10939   -0.62772
 63 O    -0.00283    0.02233    0.16327
 64 O     0.00283    0.02233    0.16327
 65 O     0.00000   -0.14100    0.61673
 66 O     0.00000   -0.35407    0.65451
 67 Ti   -0.00000    0.39411   -0.90396
 68 Ti   -0.00000    2.49740   -1.07524
 69 O    -0.47283   -1.50557    1.07916
 70 O     0.47283   -1.50557    1.07916
 71 O     0.00000   -0.63160    0.39085
 72 N    -0.00000    1.53552    1.07187
 73 N    -0.00000    0.17731    0.11915
 74 O     0.00000   -1.66714   -1.17342

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.309454   25.001611    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.269693   25.642870    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.292673   26.324634    ( 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  18:59:11  -3.64   +inf  -610.169178    3      1      
iter:   2  19:01:07  -4.23  -3.64  -610.176732    3      1      
iter:   3  19:03:03  -4.53  -3.71  -610.174621    2      1      
iter:   4  19:05:06  -4.78  -3.92  -610.174733    3      1      
iter:   5  19:07:06  -4.32  -3.98  -610.174117    3      1      
iter:   6  19:09:05  -4.65  -4.24  -610.174235    3      1      
iter:   7  19:11:06  -4.52  -4.31  -610.174488    3      1      
iter:   8  19:13:04  -5.03  -4.50  -610.174182    3      1      
iter:   9  19:15:02  -5.54  -4.52  -610.174114    3      1      
iter:  10  19:17:01  -5.76  -4.63  -610.174102    2      1      
iter:  11  19:19:02  -6.13  -4.69  -610.174229    2      1      
iter:  12  19:21:00  -6.58  -4.76  -610.174234    2      1      
iter:  13  19:22:59  -6.47  -4.86  -610.174213    3      1      
iter:  14  19:25:00  -6.70  -5.03  -610.174218    2      1      
iter:  15  19:27:01  -7.11  -5.06  -610.174296    2      1      
iter:  16  19:28:54  -6.91  -5.18  -610.174268    2      1      
iter:  17  19:30:45  -7.28  -5.39  -610.174225    2      1      
iter:  18  19:32:35  -7.46  -5.48  -610.174217    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287485, -64.388890, 1.016910) |e|*Ang

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

Kinetic:       +650.012056
Potential:     -804.191472
External:        +0.000000
XC:            -486.637081
Entropy (-ST):   -0.387843
Local:          +30.836201
--------------------------
Free energy:   -610.368139
Extrapolated:  -610.174217

Fermi level: -5.60248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00039    0.21814
  0   297     -5.58105    0.09925
  0   298     -5.47105    0.04706
  0   299     -5.45711    0.04210

  1   296     -6.02805    0.43823
  1   297     -5.63804    0.26131
  1   298     -5.46489    0.08963
  1   299     -5.46410    0.08906



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25848
  1 Ti    0.00000   -0.04954   -3.65497
  2 Ti    0.00000   -0.00357    2.98310
  3 O    -2.48359    0.00351   -0.93973
  4 O     2.48359    0.00351   -0.93973
  5 O    -0.00000    0.00221    1.45195
  6 O    -0.00000    0.01297   -1.51081
  7 Ti   -0.00000    0.02171    1.96086
  8 Ti   -0.00000    0.00067   -1.44774
  9 O    -0.84901    0.06539    0.17794
 10 O     0.84901    0.06539    0.17794
 11 O     0.00000   -0.01213   -0.83839
 12 O     0.00000   -0.08086    0.12107
 13 Ti   -0.00000    0.45587   -0.00940
 14 Ti   -0.00000    0.05263   -0.60528
 15 O    -0.03933   -0.10258    0.06070
 16 O     0.03933   -0.10258    0.06070
 17 O     0.00000   -0.07794   -1.30185
 18 O    -0.00000    0.03849    0.72506
 19 Ti   -0.00000    0.25994   -0.77733
 20 Ru    0.00000   -1.02836    0.07707
 21 O     0.38315   -0.84291    0.15181
 22 O    -0.38315   -0.84291    0.15181
 23 O    -0.00000    0.29113    0.21341
 24 O     0.00000   -0.01039    2.24842
 25 Ti   -0.00000    0.02277   -3.67043
 26 Ti   -0.00000    0.00541    2.98353
 27 O    -2.48101   -0.00088   -0.93814
 28 O     2.48101   -0.00088   -0.93814
 29 O     0.00000   -0.00943    1.37730
 30 O     0.00000   -0.00868   -1.50555
 31 Ti    0.00000   -0.03622    1.96638
 32 Ti   -0.00000    0.18516   -1.68971
 33 O    -0.90232   -0.00993    0.22938
 34 O     0.90232   -0.00993    0.22938
 35 O     0.00000   -0.00663   -0.72712
 36 O    -0.00000    0.03462    0.23436
 37 Ti    0.00000   -0.44209    0.02871
 38 Ti    0.00000   -0.10345   -0.60828
 39 O    -0.10124    0.09130    0.04600
 40 O     0.10124    0.09130    0.04600
 41 O    -0.00000    0.14213    0.45276
 42 O    -0.00000    0.11774    0.58648
 43 Ti    0.00000   -0.53652   -0.91854
 44 Ti    0.00000   -0.81218   -2.82565
 45 O    -0.24416    2.13018    0.98675
 46 O     0.24416    2.13018    0.98675
 47 O    -0.00000    0.32909    0.88531
 48 O    -0.00000    0.00525    2.24320
 49 Ti   -0.00000    0.02565   -3.62082
 50 Ti    0.00000   -0.00179    2.98864
 51 O    -2.48534   -0.00240   -0.94032
 52 O     2.48534   -0.00240   -0.94032
 53 O    -0.00000    0.01694    1.30181
 54 O    -0.00000    0.00051   -1.51068
 55 Ti   -0.00000    0.01410    1.93896
 56 Ti    0.00000   -0.19284   -1.57665
 57 O    -0.83407   -0.02675    0.12924
 58 O     0.83407   -0.02675    0.12924
 59 O    -0.00000    0.07173   -0.72208
 60 O     0.00000   -0.05328    0.25595
 61 Ti   -0.00000    0.01502   -0.53971
 62 Ti   -0.00000    0.10944   -0.62793
 63 O    -0.00284    0.02235    0.16328
 64 O     0.00284    0.02235    0.16328
 65 O     0.00000   -0.14103    0.61694
 66 O     0.00000   -0.35405    0.65462
 67 Ti   -0.00000    0.39316   -0.90377
 68 Ti   -0.00000    2.49704   -1.07599
 69 O    -0.47282   -1.50539    1.07946
 70 O     0.47282   -1.50539    1.07946
 71 O     0.00000   -0.63108    0.39180
 72 N    -0.00000    1.51026    1.05355
 73 N    -0.00000    0.41124    0.27659
 74 O     0.00000   -1.87096   -1.31997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.306758   25.000120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.268579   25.640902    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.294700   26.323352    ( 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  19:47:10  -3.87   +inf  -610.158665    3      1      
iter:   2  19:49:10  -4.53  -3.58  -610.168460    3      1      
iter:   3  19:51:11  -4.99  -3.66  -610.165408    2      1      
iter:   4  19:53:08  -5.32  -3.92  -610.165556    3      1      
iter:   5  19:55:10  -4.64  -4.02  -610.165232    3      1      
iter:   6  19:57:10  -4.87  -4.25  -610.165117    3      1      
iter:   7  19:59:07  -4.70  -4.44  -610.165290    3      1      
iter:   8  20:01:04  -5.38  -4.49  -610.165118    2      1      
iter:   9  20:03:02  -5.74  -4.58  -610.165138    2      1      
iter:  10  20:05:01  -6.17  -4.67  -610.165136    3      1      
iter:  11  20:07:02  -6.12  -4.71  -610.165185    3      1      
iter:  12  20:09:02  -5.80  -4.74  -610.165103    3      1      
iter:  13  20:11:01  -6.47  -4.91  -610.165126    2      1      
iter:  14  20:12:57  -6.30  -4.92  -610.165157    2      1      
iter:  15  20:14:55  -6.86  -4.91  -610.165124    2      1      
iter:  16  20:16:53  -6.99  -4.95  -610.165151    2      1      
iter:  17  20:18:53  -6.06  -5.02  -610.165184    3      1      
iter:  18  20:20:50  -6.77  -5.08  -610.165157    2      1      
iter:  19  20:22:42  -6.27  -5.24  -610.165145    2      1      
iter:  20  20:24:27  -6.68  -5.28  -610.165170    2      1      
iter:  21  20:26:07  -7.50  -5.39  -610.165145    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287496, -64.463797, 1.014744) |e|*Ang

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

Kinetic:       +649.627254
Potential:     -803.893216
External:        +0.000000
XC:            -486.541807
Entropy (-ST):   -0.387826
Local:          +30.836538
--------------------------
Free energy:   -610.359058
Extrapolated:  -610.165145

Fermi level: -5.60442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00237    0.21814
  0   297     -5.58301    0.09927
  0   298     -5.47300    0.04706
  0   299     -5.45901    0.04208

  1   296     -6.03004    0.43823
  1   297     -5.63998    0.26133
  1   298     -5.46682    0.08963
  1   299     -5.46601    0.08905



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25868
  1 Ti    0.00000   -0.04954   -3.65475
  2 Ti    0.00000   -0.00357    2.98303
  3 O    -2.48359    0.00351   -0.93980
  4 O     2.48359    0.00351   -0.93980
  5 O    -0.00000    0.00222    1.45199
  6 O    -0.00000    0.01297   -1.51085
  7 Ti   -0.00000    0.02172    1.96105
  8 Ti   -0.00000    0.00068   -1.44769
  9 O    -0.84900    0.06539    0.17798
 10 O     0.84900    0.06539    0.17798
 11 O     0.00000   -0.01213   -0.83821
 12 O     0.00000   -0.08085    0.12121
 13 Ti   -0.00000    0.45605   -0.00931
 14 Ti   -0.00000    0.05263   -0.60535
 15 O    -0.03939   -0.10256    0.06076
 16 O     0.03939   -0.10256    0.06076
 17 O     0.00000   -0.07808   -1.30174
 18 O    -0.00000    0.03842    0.72541
 19 Ti   -0.00000    0.26011   -0.77766
 20 Ru    0.00000   -1.02751    0.07576
 21 O     0.38318   -0.84293    0.15260
 22 O    -0.38318   -0.84293    0.15260
 23 O    -0.00000    0.29080    0.21351
 24 O     0.00000   -0.01038    2.24862
 25 Ti   -0.00000    0.02277   -3.67021
 26 Ti   -0.00000    0.00542    2.98347
 27 O    -2.48100   -0.00088   -0.93821
 28 O     2.48100   -0.00088   -0.93821
 29 O     0.00000   -0.00944    1.37735
 30 O     0.00000   -0.00868   -1.50559
 31 Ti    0.00000   -0.03622    1.96656
 32 Ti   -0.00000    0.18514   -1.68970
 33 O    -0.90230   -0.00993    0.22943
 34 O     0.90230   -0.00993    0.22943
 35 O     0.00000   -0.00662   -0.72694
 36 O    -0.00000    0.03459    0.23451
 37 Ti    0.00000   -0.44242    0.02873
 38 Ti    0.00000   -0.10351   -0.60837
 39 O    -0.10128    0.09126    0.04605
 40 O     0.10128    0.09126    0.04605
 41 O    -0.00000    0.14219    0.45259
 42 O    -0.00000    0.11774    0.58675
 43 Ti    0.00000   -0.53641   -0.91821
 44 Ti    0.00000   -0.81267   -2.82584
 45 O    -0.24430    2.12986    0.98711
 46 O     0.24430    2.12986    0.98711
 47 O    -0.00000    0.32934    0.88522
 48 O    -0.00000    0.00525    2.24341
 49 Ti   -0.00000    0.02564   -3.62060
 50 Ti    0.00000   -0.00180    2.98858
 51 O    -2.48533   -0.00240   -0.94040
 52 O     2.48533   -0.00240   -0.94040
 53 O    -0.00000    0.01694    1.30186
 54 O    -0.00000    0.00051   -1.51072
 55 Ti   -0.00000    0.01410    1.93913
 56 Ti    0.00000   -0.19283   -1.57664
 57 O    -0.83405   -0.02675    0.12928
 58 O     0.83405   -0.02675    0.12928
 59 O    -0.00000    0.07173   -0.72189
 60 O     0.00000   -0.05326    0.25606
 61 Ti   -0.00000    0.01510   -0.53990
 62 Ti   -0.00000    0.10951   -0.62804
 63 O    -0.00285    0.02236    0.16333
 64 O     0.00285    0.02236    0.16333
 65 O     0.00000   -0.14100    0.61716
 66 O     0.00000   -0.35402    0.65503
 67 Ti   -0.00000    0.39276   -0.90367
 68 Ti   -0.00000    2.49694   -1.07670
 69 O    -0.47274   -1.50516    1.07983
 70 O     0.47274   -1.50516    1.07983
 71 O     0.00000   -0.63090    0.39226
 72 N    -0.00000    1.62331    1.12919
 73 N    -0.00000    0.46082    0.30277
 74 O     0.00000   -2.00212   -1.41917

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.302959   24.997953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.268869   25.639663    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.296480   26.321408    ( 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  20:46:34  -3.59   +inf  -610.145794    3      1      
iter:   2  20:48:36  -4.21  -3.44  -610.160626    3      1      
iter:   3  20:50:36  -4.61  -3.54  -610.156164    3      1      
iter:   4  20:52:34  -4.92  -3.76  -610.156077    3      1      
iter:   5  20:54:37  -4.44  -3.85  -610.154939    3      1      
iter:   6  20:56:34  -4.62  -4.11  -610.154981    3      1      
iter:   7  20:58:35  -4.39  -4.29  -610.154922    3      1      
iter:   8  21:00:38  -5.15  -4.38  -610.154660    3      1      
iter:   9  21:02:35  -5.48  -4.47  -610.154646    3      1      
iter:  10  21:04:38  -5.67  -4.55  -610.154658    3      1      
iter:  11  21:06:40  -5.73  -4.59  -610.154816    3      1      
iter:  12  21:08:43  -5.85  -4.60  -610.154689    2      1      
iter:  13  21:10:45  -6.13  -4.68  -610.154667    3      1      
iter:  14  21:12:49  -6.54  -4.74  -610.154696    2      1      
iter:  15  21:14:43  -6.32  -4.84  -610.154738    2      1      
iter:  16  21:16:33  -6.88  -4.90  -610.154710    2      1      
iter:  17  21:18:25  -6.89  -5.12  -610.154740    2      1      
iter:  18  21:20:16  -7.24  -5.16  -610.154704    2      1      
iter:  19  21:22:02  -7.17  -5.24  -610.154719    2      1      
iter:  20  21:23:34  -7.71  -5.35  -610.154715    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287486, -64.567402, 1.015942) |e|*Ang

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

Kinetic:       +649.072705
Potential:     -803.460452
External:        +0.000000
XC:            -486.409550
Entropy (-ST):   -0.387795
Local:          +30.836480
--------------------------
Free energy:   -610.348613
Extrapolated:  -610.154715

Fermi level: -5.60335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00135    0.21815
  0   297     -5.58196    0.09927
  0   298     -5.47197    0.04708
  0   299     -5.45787    0.04206

  1   296     -6.02900    0.43823
  1   297     -5.63891    0.26132
  1   298     -5.46580    0.08966
  1   299     -5.46487    0.08900



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25881
  1 Ti    0.00000   -0.04954   -3.65468
  2 Ti    0.00000   -0.00357    2.98289
  3 O    -2.48362    0.00351   -0.93969
  4 O     2.48362    0.00351   -0.93969
  5 O    -0.00000    0.00221    1.45196
  6 O    -0.00000    0.01297   -1.51072
  7 Ti   -0.00000    0.02173    1.96075
  8 Ti   -0.00000    0.00066   -1.44803
  9 O    -0.84899    0.06539    0.17792
 10 O     0.84899    0.06539    0.17792
 11 O     0.00000   -0.01214   -0.83840
 12 O     0.00000   -0.08086    0.12107
 13 Ti   -0.00000    0.45587   -0.00940
 14 Ti   -0.00000    0.05268   -0.60507
 15 O    -0.03934   -0.10263    0.06068
 16 O     0.03934   -0.10263    0.06068
 17 O     0.00000   -0.07792   -1.30231
 18 O    -0.00000    0.03846    0.72503
 19 Ti   -0.00000    0.26047   -0.77754
 20 Ru    0.00000   -1.02726    0.07856
 21 O     0.38313   -0.84332    0.15181
 22 O    -0.38313   -0.84332    0.15181
 23 O    -0.00000    0.29084    0.21252
 24 O     0.00000   -0.01038    2.24874
 25 Ti   -0.00000    0.02277   -3.67014
 26 Ti   -0.00000    0.00541    2.98331
 27 O    -2.48104   -0.00088   -0.93810
 28 O     2.48104   -0.00088   -0.93810
 29 O     0.00000   -0.00943    1.37730
 30 O     0.00000   -0.00868   -1.50546
 31 Ti    0.00000   -0.03625    1.96626
 32 Ti   -0.00000    0.18514   -1.69002
 33 O    -0.90229   -0.00994    0.22936
 34 O     0.90229   -0.00994    0.22936
 35 O     0.00000   -0.00662   -0.72712
 36 O    -0.00000    0.03464    0.23442
 37 Ti    0.00000   -0.44202    0.02883
 38 Ti    0.00000   -0.10349   -0.60796
 39 O    -0.10125    0.09134    0.04602
 40 O     0.10125    0.09134    0.04602
 41 O    -0.00000    0.14215    0.45306
 42 O    -0.00000    0.11782    0.58641
 43 Ti    0.00000   -0.53646   -0.91835
 44 Ti    0.00000   -0.81298   -2.82430
 45 O    -0.24431    2.13029    0.98615
 46 O     0.24431    2.13029    0.98615
 47 O    -0.00000    0.32938    0.88472
 48 O    -0.00000    0.00525    2.24353
 49 Ti   -0.00000    0.02565   -3.62053
 50 Ti    0.00000   -0.00179    2.98842
 51 O    -2.48536   -0.00239   -0.94029
 52 O     2.48536   -0.00239   -0.94029
 53 O    -0.00000    0.01695    1.30181
 54 O    -0.00000    0.00052   -1.51059
 55 Ti   -0.00000    0.01411    1.93883
 56 Ti    0.00000   -0.19281   -1.57694
 57 O    -0.83404   -0.02674    0.12921
 58 O     0.83404   -0.02674    0.12921
 59 O    -0.00000    0.07174   -0.72207
 60 O     0.00000   -0.05328    0.25600
 61 Ti   -0.00000    0.01494   -0.53954
 62 Ti   -0.00000    0.10943   -0.62772
 63 O    -0.00280    0.02236    0.16334
 64 O     0.00280    0.02236    0.16334
 65 O     0.00000   -0.14106    0.61703
 66 O     0.00000   -0.35406    0.65462
 67 Ti   -0.00000    0.39256   -0.90395
 68 Ti   -0.00000    2.49684   -1.07665
 69 O    -0.47294   -1.50527    1.07933
 70 O     0.47294   -1.50527    1.07933
 71 O     0.00000   -0.63107    0.39172
 72 N    -0.00000    1.94712    1.34458
 73 N    -0.00000    0.20352    0.12763
 74 O     0.00000   -2.05041   -1.45567

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.301891   24.997363    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.265153   25.635972    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.299218   26.320699    ( 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  21:34:14  -3.20   +inf  -610.144347    3      1      
iter:   2  21:36:11  -3.80  -3.76  -610.147375    2      1      
iter:   3  21:38:05  -3.97  -3.78  -610.146023    2      1      
iter:   4  21:40:00  -3.14  -3.93  -610.151676    3      1      
iter:   5  21:41:59  -3.35  -3.63  -610.143793    3      1      
iter:   6  21:43:54  -3.11  -4.11  -610.143600    3      1      
iter:   7  21:45:53  -3.24  -4.27  -610.144387    3      1      
iter:   8  21:47:53  -3.56  -4.24  -610.144726    2      1      
iter:   9  21:49:53  -3.41  -4.18  -610.145724    3      1      
iter:  10  21:51:57  -3.83  -4.07  -610.145784    2      1      
iter:  11  21:54:01  -3.39  -4.05  -610.146966    3      1      
iter:  12  21:56:04  -3.44  -3.94  -610.148205    3      1      
iter:  13  21:58:07  -4.24  -3.85  -610.144702    3      1      
iter:  14  22:00:10  -3.03  -4.01  -610.143754    3      1      
iter:  15  22:02:12  -4.15  -4.47  -610.144096    3      1      
iter:  16  22:04:15  -4.65  -4.51  -610.144050    2      1      
iter:  17  22:06:15  -4.21  -4.53  -610.144052    3      1      
iter:  18  22:08:21  -4.02  -4.72  -610.144150    2      1      
iter:  19  22:10:16  -5.14  -4.78  -610.144105    3      1      
iter:  20  22:12:09  -5.71  -4.73  -610.144123    2      1      
iter:  21  22:14:02  -5.91  -4.79  -610.144109    2      1      
iter:  22  22:15:51  -4.96  -4.83  -610.144107    2      1      
iter:  23  22:17:27  -5.92  -5.14  -610.144087    2      1      
iter:  24  22:19:01  -5.70  -5.17  -610.144129    2      1      
iter:  25  22:20:31  -6.98  -5.06  -610.144098    2      1      
iter:  26  22:22:04  -5.38  -5.19  -610.144120    2      1      
iter:  27  22:23:36  -5.54  -5.18  -610.144104    2      1      
iter:  28  22:25:07  -6.38  -5.38  -610.144106    2      1      
iter:  29  22:26:37  -6.61  -5.37  -610.144102    2      1      
iter:  30  22:28:10  -6.28  -5.62  -610.144105    2      1      
iter:  31  22:29:43  -6.87  -5.91  -610.144103    2      1      
iter:  32  22:31:18  -7.59  -5.92  -610.144106    2      1      

Converged after 32 iterations.

Dipole moment: (-53.287506, -64.600487, 1.007533) |e|*Ang

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

Kinetic:       +649.002027
Potential:     -803.413845
External:        +0.000000
XC:            -486.375190
Entropy (-ST):   -0.387814
Local:          +30.836809
--------------------------
Free energy:   -610.338013
Extrapolated:  -610.144106

Fermi level: -5.61126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00899    0.21814
  0   297     -5.58996    0.09932
  0   298     -5.48000    0.04712
  0   299     -5.46557    0.04199

  1   296     -6.03665    0.43822
  1   297     -5.64690    0.26141
  1   298     -5.47381    0.08973
  1   299     -5.47257    0.08885



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25860
  1 Ti    0.00000   -0.04954   -3.65526
  2 Ti    0.00000   -0.00357    2.98254
  3 O    -2.48359    0.00351   -0.93978
  4 O     2.48359    0.00351   -0.93978
  5 O    -0.00000    0.00222    1.45222
  6 O    -0.00000    0.01297   -1.51054
  7 Ti   -0.00000    0.02172    1.96077
  8 Ti   -0.00000    0.00067   -1.44806
  9 O    -0.84902    0.06539    0.17807
 10 O     0.84902    0.06539    0.17807
 11 O     0.00000   -0.01213   -0.83803
 12 O     0.00000   -0.08083    0.12139
 13 Ti   -0.00000    0.45616   -0.00949
 14 Ti   -0.00000    0.05268   -0.60558
 15 O    -0.03947   -0.10263    0.06080
 16 O     0.03947   -0.10263    0.06080
 17 O     0.00000   -0.07819   -1.30318
 18 O    -0.00000    0.03820    0.72564
 19 Ti   -0.00000    0.26071   -0.77865
 20 Ru    0.00000   -1.02477    0.07643
 21 O     0.38356   -0.84371    0.15415
 22 O    -0.38356   -0.84371    0.15415
 23 O    -0.00000    0.28967    0.21387
 24 O     0.00000   -0.01038    2.24853
 25 Ti   -0.00000    0.02276   -3.67072
 26 Ti   -0.00000    0.00541    2.98298
 27 O    -2.48101   -0.00088   -0.93819
 28 O     2.48101   -0.00088   -0.93819
 29 O     0.00000   -0.00943    1.37758
 30 O     0.00000   -0.00868   -1.50528
 31 Ti    0.00000   -0.03622    1.96629
 32 Ti   -0.00000    0.18515   -1.69007
 33 O    -0.90232   -0.00992    0.22951
 34 O     0.90232   -0.00992    0.22951
 35 O     0.00000   -0.00661   -0.72676
 36 O    -0.00000    0.03468    0.23477
 37 Ti    0.00000   -0.44244    0.02866
 38 Ti    0.00000   -0.10355   -0.60845
 39 O    -0.10137    0.09131    0.04609
 40 O     0.10137    0.09131    0.04609
 41 O    -0.00000    0.14226    0.45332
 42 O    -0.00000    0.11788    0.58683
 43 Ti    0.00000   -0.53529   -0.91750
 44 Ti    0.00000   -0.81398   -2.82361
 45 O    -0.24447    2.12986    0.98710
 46 O     0.24447    2.12986    0.98710
 47 O    -0.00000    0.32973    0.88446
 48 O    -0.00000    0.00525    2.24332
 49 Ti   -0.00000    0.02565   -3.62111
 50 Ti    0.00000   -0.00179    2.98809
 51 O    -2.48533   -0.00240   -0.94038
 52 O     2.48533   -0.00240   -0.94038
 53 O    -0.00000    0.01694    1.30209
 54 O    -0.00000    0.00051   -1.51041
 55 Ti   -0.00000    0.01410    1.93886
 56 Ti    0.00000   -0.19283   -1.57698
 57 O    -0.83407   -0.02675    0.12937
 58 O     0.83407   -0.02675    0.12937
 59 O    -0.00000    0.07173   -0.72170
 60 O     0.00000   -0.05334    0.25631
 61 Ti   -0.00000    0.01498   -0.54004
 62 Ti   -0.00000    0.10951   -0.62827
 63 O    -0.00284    0.02238    0.16339
 64 O     0.00284    0.02238    0.16339
 65 O     0.00000   -0.14108    0.61756
 66 O     0.00000   -0.35406    0.65518
 67 Ti   -0.00000    0.39100   -0.90364
 68 Ti   -0.00000    2.49636   -1.07797
 69 O    -0.47283   -1.50483    1.08024
 70 O     0.47283   -1.50483    1.08024
 71 O     0.00000   -0.63006    0.39367
 72 N    -0.00000    1.66664    1.15304
 73 N    -0.00000    0.78614    0.50323
 74 O     0.00000   -2.33137   -1.64788

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.297297   24.994714    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.266483   25.635028    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.300641   26.317901    ( 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  22:36:06  -3.24   +inf  -610.124500    3      1      
iter:   2  22:38:06  -3.85  -3.32  -610.144119    3      1      
iter:   3  22:40:06  -4.23  -3.41  -610.137008    3      1      
iter:   4  22:42:07  -4.53  -3.65  -610.136448    3      1      
iter:   5  22:44:08  -4.03  -3.73  -610.133848    3      1      
iter:   6  22:46:10  -4.57  -3.97  -610.134239    2      1      
iter:   7  22:48:09  -4.04  -4.12  -610.134086    3      1      
iter:   8  22:50:08  -4.46  -4.27  -610.133439    3      1      
iter:   9  22:52:10  -5.06  -4.33  -610.133460    3      1      
iter:  10  22:54:12  -5.37  -4.41  -610.133539    3      1      
iter:  11  22:56:14  -5.37  -4.45  -610.133764    3      1      
iter:  12  22:58:19  -5.26  -4.46  -610.133739    3      1      
iter:  13  23:00:20  -5.92  -4.58  -610.133625    2      1      
iter:  14  23:02:21  -5.71  -4.61  -610.133594    3      1      
iter:  15  23:04:25  -6.02  -4.73  -610.133687    2      1      
iter:  16  23:06:27  -6.58  -4.82  -610.133690    2      1      
iter:  17  23:08:30  -6.63  -4.86  -610.133717    2      1      
iter:  18  23:10:26  -6.33  -4.99  -610.133653    2      1      
iter:  19  23:12:09  -6.97  -5.15  -610.133692    2      1      
iter:  20  23:13:42  -7.31  -5.24  -610.133685    2      1      
iter:  21  23:15:15  -7.35  -5.26  -610.133688    2      1      
iter:  22  23:16:45  -7.54  -5.24  -610.133686    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287473, -64.725168, 1.012151) |e|*Ang

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

Kinetic:       +648.347071
Potential:     -802.899849
External:        +0.000000
XC:            -486.223312
Entropy (-ST):   -0.387786
Local:          +30.836297
--------------------------
Free energy:   -610.327579
Extrapolated:  -610.133686

Fermi level: -5.60696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00487    0.21814
  0   297     -5.58566    0.09932
  0   298     -5.47562    0.04709
  0   299     -5.46135    0.04201

  1   296     -6.03251    0.43823
  1   297     -5.64257    0.26138
  1   298     -5.46944    0.08968
  1   299     -5.46838    0.08892



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25870
  1 Ti    0.00000   -0.04955   -3.65510
  2 Ti    0.00000   -0.00357    2.98268
  3 O    -2.48367    0.00352   -0.93963
  4 O     2.48367    0.00352   -0.93963
  5 O    -0.00000    0.00222    1.45230
  6 O    -0.00000    0.01297   -1.51057
  7 Ti   -0.00000    0.02169    1.96063
  8 Ti   -0.00000    0.00068   -1.44791
  9 O    -0.84900    0.06539    0.17800
 10 O     0.84900    0.06539    0.17800
 11 O     0.00000   -0.01213   -0.83839
 12 O     0.00000   -0.08082    0.12119
 13 Ti   -0.00000    0.45622   -0.00925
 14 Ti   -0.00000    0.05269   -0.60536
 15 O    -0.03934   -0.10263    0.06079
 16 O     0.03934   -0.10263    0.06079
 17 O     0.00000   -0.07815   -1.30279
 18 O    -0.00000    0.03836    0.72484
 19 Ti   -0.00000    0.26098   -0.77739
 20 Ru    0.00000   -1.02562    0.07782
 21 O     0.38324   -0.84375    0.15278
 22 O    -0.38324   -0.84375    0.15278
 23 O    -0.00000    0.28991    0.21292
 24 O     0.00000   -0.01039    2.24863
 25 Ti   -0.00000    0.02277   -3.67056
 26 Ti   -0.00000    0.00541    2.98312
 27 O    -2.48108   -0.00088   -0.93804
 28 O     2.48108   -0.00088   -0.93804
 29 O     0.00000   -0.00944    1.37765
 30 O     0.00000   -0.00868   -1.50530
 31 Ti    0.00000   -0.03618    1.96615
 32 Ti   -0.00000    0.18518   -1.68985
 33 O    -0.90230   -0.00993    0.22945
 34 O     0.90230   -0.00993    0.22945
 35 O     0.00000   -0.00662   -0.72708
 36 O    -0.00000    0.03471    0.23450
 37 Ti    0.00000   -0.44245    0.02894
 38 Ti    0.00000   -0.10352   -0.60831
 39 O    -0.10125    0.09133    0.04609
 40 O     0.10125    0.09133    0.04609
 41 O    -0.00000    0.14224    0.45294
 42 O    -0.00000    0.11789    0.58605
 43 Ti    0.00000   -0.53600   -0.91738
 44 Ti    0.00000   -0.81377   -2.82191
 45 O    -0.24438    2.13017    0.98582
 46 O     0.24438    2.13017    0.98582
 47 O    -0.00000    0.32974    0.88397
 48 O    -0.00000    0.00525    2.24341
 49 Ti   -0.00000    0.02564   -3.62094
 50 Ti    0.00000   -0.00180    2.98823
 51 O    -2.48541   -0.00240   -0.94022
 52 O     2.48541   -0.00240   -0.94022
 53 O    -0.00000    0.01694    1.30216
 54 O    -0.00000    0.00051   -1.51043
 55 Ti   -0.00000    0.01409    1.93876
 56 Ti    0.00000   -0.19288   -1.57678
 57 O    -0.83406   -0.02675    0.12932
 58 O     0.83406   -0.02675    0.12932
 59 O    -0.00000    0.07172   -0.72204
 60 O     0.00000   -0.05341    0.25610
 61 Ti   -0.00000    0.01497   -0.53983
 62 Ti   -0.00000    0.10948   -0.62815
 63 O    -0.00277    0.02236    0.16338
 64 O     0.00277    0.02236    0.16338
 65 O     0.00000   -0.14107    0.61701
 66 O     0.00000   -0.35410    0.65443
 67 Ti   -0.00000    0.39171   -0.90351
 68 Ti   -0.00000    2.49628   -1.07715
 69 O    -0.47295   -1.50502    1.07934
 70 O     0.47295   -1.50502    1.07934
 71 O     0.00000   -0.63059    0.39280
 72 N    -0.00000    2.11735    1.43147
 73 N    -0.00000    0.30860    0.18766
 74 O     0.00000   -2.31610   -1.63426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.295425   24.993343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.264238   25.632113    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.302453   26.316236    ( 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  23:21:23  -3.75   +inf  -610.121214    3      1      
iter:   2  23:23:28  -4.38  -3.79  -610.126021    3      1      
iter:   3  23:25:32  -4.71  -3.84  -610.124640    2      1      
iter:   4  23:27:38  -4.94  -4.04  -610.124768    3      1      
iter:   5  23:29:40  -4.31  -4.10  -610.124481    3      1      
iter:   6  23:31:42  -5.06  -4.28  -610.124577    3      1      
iter:   7  23:33:46  -5.48  -4.39  -610.124716    2      1      
iter:   8  23:35:53  -5.58  -4.56  -610.124446    3      1      
iter:   9  23:38:02  -5.24  -4.61  -610.124605    3      1      
iter:  10  23:40:06  -5.75  -4.60  -610.124612    2      1      
iter:  11  23:42:11  -6.03  -4.60  -610.124623    2      1      
iter:  12  23:44:14  -6.57  -4.63  -610.124602    2      1      
iter:  13  23:46:14  -6.22  -4.68  -610.124571    2      1      
iter:  14  23:48:17  -6.74  -4.78  -610.124613    2      1      
iter:  15  23:50:18  -6.95  -4.75  -610.124659    2      1      
iter:  16  23:52:21  -7.24  -4.72  -610.124655    2      1      
iter:  17  23:54:24  -6.11  -4.76  -610.124645    2      1      
iter:  18  23:56:11  -6.37  -4.89  -610.124626    3      1      
iter:  19  23:57:52  -6.32  -4.98  -610.124611    2      1      
iter:  20  23:59:32  -6.19  -5.15  -610.124578    2      1      
iter:  21  00:01:15  -6.98  -5.28  -610.124609    2      1      
iter:  22  00:03:02  -7.25  -5.28  -610.124611    2      1      
iter:  23  00:04:44  -7.70  -5.28  -610.124613    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287519, -64.778657, 1.007535) |e|*Ang

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

Kinetic:       +648.165175
Potential:     -802.758509
External:        +0.000000
XC:            -486.171994
Entropy (-ST):   -0.387776
Local:          +30.834603
--------------------------
Free energy:   -610.318501
Extrapolated:  -610.124613

Fermi level: -5.61139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00917    0.21814
  0   297     -5.59014    0.09935
  0   298     -5.48016    0.04713
  0   299     -5.46562    0.04196

  1   296     -6.03684    0.43822
  1   297     -5.64705    0.26143
  1   298     -5.47397    0.08975
  1   299     -5.47263    0.08879



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25881
  1 Ti    0.00000   -0.04954   -3.65496
  2 Ti    0.00000   -0.00357    2.98245
  3 O    -2.48345    0.00351   -0.93956
  4 O     2.48345    0.00351   -0.93956
  5 O    -0.00000    0.00222    1.45211
  6 O    -0.00000    0.01297   -1.51057
  7 Ti   -0.00000    0.02171    1.96044
  8 Ti   -0.00000    0.00067   -1.44840
  9 O    -0.84900    0.06538    0.17797
 10 O     0.84900    0.06538    0.17797
 11 O     0.00000   -0.01213   -0.83818
 12 O     0.00000   -0.08082    0.12131
 13 Ti   -0.00000    0.45621   -0.00951
 14 Ti   -0.00000    0.05269   -0.60554
 15 O    -0.03947   -0.10266    0.06080
 16 O     0.03947   -0.10266    0.06080
 17 O     0.00000   -0.07824   -1.30361
 18 O    -0.00000    0.03818    0.72544
 19 Ti   -0.00000    0.26108   -0.77771
 20 Ru    0.00000   -1.02407    0.07829
 21 O     0.38352   -0.84404    0.15468
 22 O    -0.38352   -0.84404    0.15468
 23 O    -0.00000    0.28914    0.21466
 24 O     0.00000   -0.01038    2.24874
 25 Ti   -0.00000    0.02277   -3.67042
 26 Ti   -0.00000    0.00541    2.98288
 27 O    -2.48087   -0.00088   -0.93797
 28 O     2.48087   -0.00088   -0.93797
 29 O     0.00000   -0.00943    1.37746
 30 O     0.00000   -0.00868   -1.50530
 31 Ti    0.00000   -0.03621    1.96596
 32 Ti   -0.00000    0.18516   -1.69040
 33 O    -0.90230   -0.00992    0.22941
 34 O     0.90230   -0.00992    0.22941
 35 O     0.00000   -0.00661   -0.72690
 36 O    -0.00000    0.03473    0.23467
 37 Ti    0.00000   -0.44249    0.02862
 38 Ti    0.00000   -0.10354   -0.60842
 39 O    -0.10138    0.09133    0.04607
 40 O     0.10138    0.09133    0.04607
 41 O    -0.00000    0.14229    0.45332
 42 O    -0.00000    0.11794    0.58659
 43 Ti    0.00000   -0.53535   -0.91632
 44 Ti    0.00000   -0.81469   -2.81910
 45 O    -0.24446    2.12987    0.98682
 46 O     0.24446    2.12987    0.98682
 47 O    -0.00000    0.32983    0.88467
 48 O    -0.00000    0.00525    2.24353
 49 Ti   -0.00000    0.02565   -3.62080
 50 Ti    0.00000   -0.00179    2.98799
 51 O    -2.48519   -0.00239   -0.94016
 52 O     2.48519   -0.00239   -0.94016
 53 O    -0.00000    0.01694    1.30197
 54 O    -0.00000    0.00051   -1.51043
 55 Ti   -0.00000    0.01410    1.93855
 56 Ti    0.00000   -0.19285   -1.57732
 57 O    -0.83406   -0.02675    0.12928
 58 O     0.83406   -0.02675    0.12928
 59 O    -0.00000    0.07172   -0.72185
 60 O     0.00000   -0.05340    0.25624
 61 Ti   -0.00000    0.01498   -0.54008
 62 Ti   -0.00000    0.10950   -0.62825
 63 O    -0.00282    0.02239    0.16339
 64 O     0.00282    0.02239    0.16339
 65 O     0.00000   -0.14107    0.61750
 66 O     0.00000   -0.35406    0.65501
 67 Ti   -0.00000    0.39064   -0.90298
 68 Ti   -0.00000    2.49621   -1.07755
 69 O    -0.47287   -1.50463    1.08020
 70 O     0.47287   -1.50463    1.08020
 71 O     0.00000   -0.62981    0.39482
 72 N    -0.00000    2.02452    1.35786
 73 N    -0.00000    0.55217    0.34507
 74 O     0.00000   -2.49888   -1.74955

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.292547   24.991225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.263491   25.630030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.303229   26.313572    ( 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  00:11:00  -3.88   +inf  -610.111633    3      1      
iter:   2  00:13:04  -4.52  -3.66  -610.119914    3      1      
iter:   3  00:15:10  -4.93  -3.74  -610.117353    2      1      
iter:   4  00:17:17  -5.25  -4.02  -610.117565    3      1      
iter:   5  00:19:23  -4.78  -4.11  -610.117394    3      1      
iter:   6  00:21:28  -5.13  -4.35  -610.117263    3      1      
iter:   7  00:23:31  -4.83  -4.53  -610.117397    3      1      
iter:   8  00:25:33  -5.55  -4.66  -610.117310    2      1      
iter:   9  00:27:31  -6.12  -4.71  -610.117339    2      1      
iter:  10  00:29:32  -6.17  -4.85  -610.117316    3      1      
iter:  11  00:31:35  -6.46  -4.84  -610.117339    2      1      
iter:  12  00:33:32  -6.57  -4.86  -610.117322    2      1      
iter:  13  00:35:33  -6.72  -4.95  -610.117359    3      1      
iter:  14  00:37:35  -6.92  -4.97  -610.117343    2      1      
iter:  15  00:39:28  -6.95  -5.04  -610.117365    2      1      
iter:  16  00:41:12  -7.35  -5.19  -610.117347    2      1      
iter:  17  00:42:58  -7.51  -5.30  -610.117340    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287493, -64.859074, 1.008660) |e|*Ang

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

Kinetic:       +647.879205
Potential:     -802.536687
External:        +0.000000
XC:            -486.101419
Entropy (-ST):   -0.387804
Local:          +30.835463
--------------------------
Free energy:   -610.311242
Extrapolated:  -610.117340

Fermi level: -5.61030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00803    0.21814
  0   297     -5.58906    0.09935
  0   298     -5.47905    0.04713
  0   299     -5.46454    0.04196

  1   296     -6.03569    0.43822
  1   297     -5.64594    0.26141
  1   298     -5.47286    0.08974
  1   299     -5.47158    0.08883



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25856
  1 Ti    0.00000   -0.04954   -3.65502
  2 Ti    0.00000   -0.00357    2.98262
  3 O    -2.48365    0.00351   -0.93956
  4 O     2.48365    0.00351   -0.93956
  5 O    -0.00000    0.00222    1.45234
  6 O    -0.00000    0.01297   -1.51061
  7 Ti   -0.00000    0.02170    1.96076
  8 Ti   -0.00000    0.00067   -1.44794
  9 O    -0.84902    0.06538    0.17803
 10 O     0.84902    0.06538    0.17803
 11 O     0.00000   -0.01214   -0.83822
 12 O     0.00000   -0.08085    0.12125
 13 Ti   -0.00000    0.45629   -0.00961
 14 Ti   -0.00000    0.05272   -0.60583
 15 O    -0.03942   -0.10267    0.06078
 16 O     0.03942   -0.10267    0.06078
 17 O     0.00000   -0.07824   -1.30312
 18 O    -0.00000    0.03818    0.72543
 19 Ti   -0.00000    0.26133   -0.77916
 20 Ru    0.00000   -1.02351    0.07625
 21 O     0.38362   -0.84403    0.15378
 22 O    -0.38362   -0.84403    0.15378
 23 O    -0.00000    0.28924    0.21359
 24 O     0.00000   -0.01039    2.24849
 25 Ti   -0.00000    0.02276   -3.67048
 26 Ti   -0.00000    0.00541    2.98306
 27 O    -2.48107   -0.00088   -0.93797
 28 O     2.48107   -0.00088   -0.93797
 29 O     0.00000   -0.00944    1.37772
 30 O     0.00000   -0.00868   -1.50535
 31 Ti    0.00000   -0.03620    1.96628
 32 Ti   -0.00000    0.18516   -1.68994
 33 O    -0.90232   -0.00992    0.22948
 34 O     0.90232   -0.00992    0.22948
 35 O     0.00000   -0.00661   -0.72693
 36 O    -0.00000    0.03472    0.23467
 37 Ti    0.00000   -0.44250    0.02862
 38 Ti    0.00000   -0.10358   -0.60870
 39 O    -0.10133    0.09134    0.04607
 40 O     0.10133    0.09134    0.04607
 41 O    -0.00000    0.14230    0.45326
 42 O    -0.00000    0.11790    0.58661
 43 Ti    0.00000   -0.53515   -0.91753
 44 Ti    0.00000   -0.81486   -2.82152
 45 O    -0.24463    2.12995    0.98604
 46 O     0.24463    2.12995    0.98604
 47 O    -0.00000    0.32994    0.88375
 48 O    -0.00000    0.00525    2.24328
 49 Ti   -0.00000    0.02565   -3.62086
 50 Ti    0.00000   -0.00180    2.98816
 51 O    -2.48539   -0.00240   -0.94016
 52 O     2.48539   -0.00240   -0.94016
 53 O    -0.00000    0.01694    1.30222
 54 O    -0.00000    0.00051   -1.51047
 55 Ti   -0.00000    0.01409    1.93886
 56 Ti    0.00000   -0.19285   -1.57686
 57 O    -0.83407   -0.02675    0.12934
 58 O     0.83407   -0.02675    0.12934
 59 O    -0.00000    0.07172   -0.72187
 60 O     0.00000   -0.05337    0.25622
 61 Ti   -0.00000    0.01491   -0.54023
 62 Ti   -0.00000    0.10951   -0.62860
 63 O    -0.00277    0.02239    0.16338
 64 O     0.00277    0.02239    0.16338
 65 O     0.00000   -0.14110    0.61764
 66 O     0.00000   -0.35412    0.65497
 67 Ti   -0.00000    0.39035   -0.90419
 68 Ti   -0.00000    2.49586   -1.07914
 69 O    -0.47292   -1.50485    1.07957
 70 O     0.47292   -1.50485    1.07957
 71 O     0.00000   -0.62995    0.39396
 72 N    -0.00000    2.16251    1.43172
 73 N    -0.00000    0.45877    0.27763
 74 O     0.00000   -2.54064   -1.77778

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.290315   24.989281    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.262022   25.627511    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.304002   26.311058    ( 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  00:50:31  -4.10   +inf  -610.107008    3      1      
iter:   2  00:52:32  -4.81  -3.89  -610.111628    3      1      
iter:   3  00:54:36  -5.30  -3.97  -610.110486    2      1      
iter:   4  00:56:36  -5.64  -4.22  -610.110741    2      1      
iter:   5  00:58:38  -5.14  -4.32  -610.110724    3      1      
iter:   6  01:00:40  -5.27  -4.51  -610.110700    3      1      
iter:   7  01:02:40  -5.40  -4.70  -610.110805    3      1      
iter:   8  01:04:42  -6.07  -4.77  -610.110731    2      1      
iter:   9  01:06:43  -6.59  -4.84  -610.110736    2      1      
iter:  10  01:08:47  -6.51  -5.00  -610.110788    3      1      
iter:  11  01:10:48  -6.74  -4.97  -610.110781    2      1      
iter:  12  01:12:52  -6.64  -5.08  -610.110735    2      1      
iter:  13  01:14:52  -7.30  -5.20  -610.110754    2      1      
iter:  14  01:16:55  -7.82  -5.25  -610.110748    2      1      

Converged after 14 iterations.

Dipole moment: (-53.287523, -64.921855, 1.007347) |e|*Ang

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

Kinetic:       +647.686832
Potential:     -802.385899
External:        +0.000000
XC:            -486.052222
Entropy (-ST):   -0.387816
Local:          +30.834449
--------------------------
Free energy:   -610.304656
Extrapolated:  -610.110748

Fermi level: -5.61171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00939    0.21813
  0   297     -5.59049    0.09937
  0   298     -5.48048    0.04714
  0   299     -5.46592    0.04195

  1   296     -6.03703    0.43821
  1   297     -5.64737    0.26143
  1   298     -5.47428    0.08975
  1   299     -5.47295    0.08880



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25836
  1 Ti    0.00000   -0.04955   -3.65537
  2 Ti    0.00000   -0.00357    2.98190
  3 O    -2.48358    0.00351   -0.93973
  4 O     2.48358    0.00351   -0.93973
  5 O    -0.00000    0.00222    1.45238
  6 O    -0.00000    0.01298   -1.51038
  7 Ti   -0.00000    0.02174    1.96066
  8 Ti   -0.00000    0.00065   -1.44830
  9 O    -0.84904    0.06538    0.17809
 10 O     0.84904    0.06538    0.17809
 11 O     0.00000   -0.01214   -0.83812
 12 O     0.00000   -0.08084    0.12144
 13 Ti   -0.00000    0.45653   -0.00925
 14 Ti   -0.00000    0.05270   -0.60561
 15 O    -0.03940   -0.10265    0.06084
 16 O     0.03940   -0.10265    0.06084
 17 O     0.00000   -0.07833   -1.30335
 18 O    -0.00000    0.03813    0.72536
 19 Ti   -0.00000    0.26134   -0.77814
 20 Ru    0.00000   -1.02321    0.07718
 21 O     0.38343   -0.84397    0.15506
 22 O    -0.38343   -0.84397    0.15506
 23 O    -0.00000    0.28877    0.21536
 24 O     0.00000   -0.01038    2.24830
 25 Ti   -0.00000    0.02277   -3.67083
 26 Ti   -0.00000    0.00541    2.98233
 27 O    -2.48100   -0.00088   -0.93813
 28 O     2.48100   -0.00088   -0.93813
 29 O     0.00000   -0.00943    1.37774
 30 O     0.00000   -0.00867   -1.50512
 31 Ti    0.00000   -0.03625    1.96616
 32 Ti   -0.00000    0.18512   -1.69036
 33 O    -0.90234   -0.00992    0.22953
 34 O     0.90234   -0.00992    0.22953
 35 O     0.00000   -0.00661   -0.72685
 36 O    -0.00000    0.03471    0.23481
 37 Ti    0.00000   -0.44276    0.02897
 38 Ti    0.00000   -0.10364   -0.60845
 39 O    -0.10133    0.09131    0.04612
 40 O     0.10133    0.09131    0.04612
 41 O    -0.00000    0.14231    0.45332
 42 O    -0.00000    0.11793    0.58654
 43 Ti    0.00000   -0.53500   -0.91632
 44 Ti    0.00000   -0.81515   -2.81839
 45 O    -0.24480    2.12967    0.98670
 46 O     0.24480    2.12967    0.98670
 47 O    -0.00000    0.32995    0.88467
 48 O    -0.00000    0.00525    2.24308
 49 Ti   -0.00000    0.02565   -3.62122
 50 Ti    0.00000   -0.00179    2.98744
 51 O    -2.48532   -0.00240   -0.94033
 52 O     2.48532   -0.00240   -0.94033
 53 O    -0.00000    0.01694    1.30223
 54 O    -0.00000    0.00050   -1.51025
 55 Ti   -0.00000    0.01410    1.93869
 56 Ti    0.00000   -0.19279   -1.57727
 57 O    -0.83408   -0.02676    0.12937
 58 O     0.83408   -0.02676    0.12937
 59 O    -0.00000    0.07173   -0.72178
 60 O     0.00000   -0.05334    0.25638
 61 Ti   -0.00000    0.01487   -0.53994
 62 Ti   -0.00000    0.10959   -0.62834
 63 O    -0.00276    0.02240    0.16342
 64 O     0.00276    0.02240    0.16342
 65 O     0.00000   -0.14106    0.61758
 66 O     0.00000   -0.35408    0.65493
 67 Ti   -0.00000    0.39008   -0.90314
 68 Ti   -0.00000    2.49597   -1.07810
 69 O    -0.47297   -1.50465    1.08012
 70 O     0.47297   -1.50465    1.08012
 71 O     0.00000   -0.62950    0.39580
 72 N    -0.00000    2.19481    1.45654
 73 N    -0.00000    0.50623    0.31733
 74 O     0.00000   -2.63126   -1.83027

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.288266   24.987528    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.260824   25.625343    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.304132   26.308173    ( 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  01:30:21  -4.11   +inf  -610.105343    3      1      
iter:   2  01:32:25  -4.79  -4.15  -610.107319    3      1      
iter:   3  01:34:31  -5.19  -4.25  -610.107109    2      1      
iter:   4  01:36:36  -5.50  -4.37  -610.107229    2      1      
iter:   5  01:38:39  -5.41  -4.41  -610.107056    3      1      
iter:   6  01:40:39  -4.95  -4.70  -610.107272    3      1      
iter:   7  01:42:38  -5.78  -4.84  -610.107337    2      1      
iter:   8  01:44:41  -6.16  -4.95  -610.107275    3      1      
iter:   9  01:46:41  -5.74  -5.07  -610.107282    2      1      
iter:  10  01:48:43  -6.44  -5.07  -610.107257    2      1      
iter:  11  01:50:41  -6.75  -5.09  -610.107262    1      1      
iter:  12  01:52:43  -6.65  -5.09  -610.107277    2      1      
iter:  13  01:54:42  -6.33  -5.18  -610.107289    2      1      
iter:  14  01:56:41  -6.84  -5.10  -610.107307    2      1      
iter:  15  01:58:38  -7.53  -5.09  -610.107303    2      1      

Converged after 15 iterations.

Dipole moment: (-53.287527, -64.979560, 1.006732) |e|*Ang

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

Kinetic:       +647.563022
Potential:     -802.289127
External:        +0.000000
XC:            -486.022708
Entropy (-ST):   -0.387750
Local:          +30.835384
--------------------------
Free energy:   -610.301178
Extrapolated:  -610.107303

Fermi level: -5.61224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.01000    0.21814
  0   297     -5.59104    0.09938
  0   298     -5.48107    0.04716
  0   299     -5.46633    0.04191

  1   296     -6.03764    0.43822
  1   297     -5.64792    0.26146
  1   298     -5.47488    0.08979
  1   299     -5.47335    0.08870



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25817
  1 Ti    0.00000   -0.04954   -3.65553
  2 Ti    0.00000   -0.00357    2.98173
  3 O    -2.48359    0.00351   -0.93978
  4 O     2.48359    0.00351   -0.93978
  5 O    -0.00000    0.00222    1.45244
  6 O    -0.00000    0.01297   -1.51036
  7 Ti   -0.00000    0.02172    1.96063
  8 Ti   -0.00000    0.00066   -1.44824
  9 O    -0.84904    0.06538    0.17808
 10 O     0.84904    0.06538    0.17808
 11 O     0.00000   -0.01214   -0.83815
 12 O     0.00000   -0.08082    0.12142
 13 Ti   -0.00000    0.45636   -0.00940
 14 Ti   -0.00000    0.05273   -0.60566
 15 O    -0.03943   -0.10269    0.06080
 16 O     0.03943   -0.10269    0.06080
 17 O     0.00000   -0.07829   -1.30432
 18 O    -0.00000    0.03812    0.72514
 19 Ti   -0.00000    0.26144   -0.77750
 20 Ru    0.00000   -1.02284    0.07952
 21 O     0.38367   -0.84432    0.15523
 22 O    -0.38367   -0.84432    0.15523
 23 O    -0.00000    0.28869    0.21551
 24 O     0.00000   -0.01039    2.24810
 25 Ti   -0.00000    0.02277   -3.67099
 26 Ti   -0.00000    0.00541    2.98216
 27 O    -2.48100   -0.00088   -0.93819
 28 O     2.48100   -0.00088   -0.93819
 29 O     0.00000   -0.00943    1.37781
 30 O     0.00000   -0.00868   -1.50510
 31 Ti    0.00000   -0.03622    1.96615
 32 Ti   -0.00000    0.18515   -1.69025
 33 O    -0.90234   -0.00992    0.22952
 34 O     0.90234   -0.00992    0.22952
 35 O     0.00000   -0.00661   -0.72689
 36 O    -0.00000    0.03475    0.23482
 37 Ti    0.00000   -0.44267    0.02874
 38 Ti    0.00000   -0.10360   -0.60848
 39 O    -0.10138    0.09135    0.04609
 40 O     0.10138    0.09135    0.04609
 41 O    -0.00000    0.14233    0.45347
 42 O    -0.00000    0.11801    0.58629
 43 Ti    0.00000   -0.53483   -0.91536
 44 Ti    0.00000   -0.81520   -2.81619
 45 O    -0.24465    2.12982    0.98714
 46 O     0.24465    2.12982    0.98714
 47 O    -0.00000    0.32994    0.88500
 48 O    -0.00000    0.00525    2.24289
 49 Ti   -0.00000    0.02565   -3.62137
 50 Ti    0.00000   -0.00179    2.98727
 51 O    -2.48533   -0.00240   -0.94038
 52 O     2.48533   -0.00240   -0.94038
 53 O    -0.00000    0.01694    1.30231
 54 O    -0.00000    0.00051   -1.51023
 55 Ti   -0.00000    0.01410    1.93873
 56 Ti    0.00000   -0.19283   -1.57717
 57 O    -0.83409   -0.02675    0.12938
 58 O     0.83409   -0.02675    0.12938
 59 O    -0.00000    0.07172   -0.72182
 60 O     0.00000   -0.05340    0.25641
 61 Ti   -0.00000    0.01497   -0.54007
 62 Ti   -0.00000    0.10951   -0.62839
 63 O    -0.00280    0.02241    0.16342
 64 O     0.00280    0.02241    0.16342
 65 O     0.00000   -0.14106    0.61741
 66 O     0.00000   -0.35408    0.65465
 67 Ti   -0.00000    0.38976   -0.90233
 68 Ti   -0.00000    2.49591   -1.07742
 69 O    -0.47300   -1.50452    1.08065
 70 O     0.47300   -1.50452    1.08065
 71 O     0.00000   -0.62941    0.39600
 72 N    -0.00000    2.24639    1.50482
 73 N    -0.00000    0.51739    0.32815
 74 O     0.00000   -2.68089   -1.85151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.286688   24.986309    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.259748   25.623317    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.303666   26.304975    ( 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  02:10:53  -4.08   +inf  -610.107980    3      1      
iter:   2  02:12:51  -4.66  -4.37  -610.108545    2      1      
iter:   3  02:14:51  -4.95  -4.36  -610.108166    2      1      
iter:   4  02:16:50  -4.17  -4.55  -610.108716    3      1      
iter:   5  02:18:47  -4.40  -4.28  -610.107722    3      1      
iter:   6  02:20:50  -4.64  -4.91  -610.107825    2      1      
iter:   7  02:22:51  -4.83  -5.00  -610.107860    2      1      
iter:   8  02:24:52  -5.51  -5.01  -610.107881    2      1      
iter:   9  02:26:54  -6.09  -5.10  -610.107800    2      1      
iter:  10  02:28:53  -6.37  -5.21  -610.107818    2      1      
iter:  11  02:30:51  -6.25  -5.20  -610.107761    2      1      
iter:  12  02:32:48  -5.70  -5.24  -610.107832    2      1      
iter:  13  02:34:47  -6.65  -5.21  -610.107809    2      1      
iter:  14  02:36:47  -6.51  -5.27  -610.107839    2      1      
iter:  15  02:38:45  -6.80  -5.33  -610.107818    2      1      
iter:  16  02:40:43  -6.82  -5.29  -610.107818    2      1      
iter:  17  02:42:39  -7.74  -5.44  -610.107837    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287509, -65.024474, 1.005898) |e|*Ang

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

Kinetic:       +647.592684
Potential:     -802.313220
External:        +0.000000
XC:            -486.030282
Entropy (-ST):   -0.387778
Local:          +30.836871
--------------------------
Free energy:   -610.301726
Extrapolated:  -610.107837

Fermi level: -5.61276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.01052    0.21814
  0   297     -5.59156    0.09938
  0   298     -5.48159    0.04716
  0   299     -5.46688    0.04192

  1   296     -6.03818    0.43822
  1   297     -5.64842    0.26143
  1   298     -5.47538    0.08978
  1   299     -5.47392    0.08874



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25856
  1 Ti    0.00000   -0.04954   -3.65538
  2 Ti    0.00000   -0.00357    2.98232
  3 O    -2.48357    0.00352   -0.93984
  4 O     2.48357    0.00352   -0.93984
  5 O    -0.00000    0.00222    1.45215
  6 O    -0.00000    0.01298   -1.51057
  7 Ti   -0.00000    0.02174    1.96057
  8 Ti   -0.00000    0.00068   -1.44832
  9 O    -0.84902    0.06539    0.17800
 10 O     0.84902    0.06539    0.17800
 11 O     0.00000   -0.01213   -0.83795
 12 O     0.00000   -0.08080    0.12145
 13 Ti   -0.00000    0.45637   -0.00942
 14 Ti   -0.00000    0.05273   -0.60550
 15 O    -0.03953   -0.10263    0.06089
 16 O     0.03953   -0.10263    0.06089
 17 O     0.00000   -0.07827   -1.30371
 18 O    -0.00000    0.03811    0.72605
 19 Ti   -0.00000    0.26145   -0.77951
 20 Ru    0.00000   -1.02249    0.07552
 21 O     0.38386   -0.84395    0.15462
 22 O    -0.38386   -0.84395    0.15462
 23 O    -0.00000    0.28917    0.21371
 24 O     0.00000   -0.01038    2.24850
 25 Ti   -0.00000    0.02276   -3.67083
 26 Ti   -0.00000    0.00541    2.98275
 27 O    -2.48099   -0.00088   -0.93825
 28 O     2.48099   -0.00088   -0.93825
 29 O     0.00000   -0.00943    1.37750
 30 O     0.00000   -0.00868   -1.50531
 31 Ti    0.00000   -0.03623    1.96610
 32 Ti   -0.00000    0.18513   -1.69036
 33 O    -0.90232   -0.00992    0.22944
 34 O     0.90232   -0.00992    0.22944
 35 O     0.00000   -0.00661   -0.72669
 36 O    -0.00000    0.03470    0.23487
 37 Ti    0.00000   -0.44265    0.02881
 38 Ti    0.00000   -0.10366   -0.60834
 39 O    -0.10141    0.09134    0.04619
 40 O     0.10141    0.09134    0.04619
 41 O    -0.00000    0.14232    0.45365
 42 O    -0.00000    0.11791    0.58712
 43 Ti    0.00000   -0.53492   -0.91658
 44 Ti    0.00000   -0.81546   -2.82201
 45 O    -0.24479    2.12966    0.98709
 46 O     0.24479    2.12966    0.98709
 47 O    -0.00000    0.32997    0.88405
 48 O    -0.00000    0.00525    2.24328
 49 Ti   -0.00000    0.02565   -3.62122
 50 Ti    0.00000   -0.00179    2.98786
 51 O    -2.48531   -0.00240   -0.94044
 52 O     2.48531   -0.00240   -0.94044
 53 O    -0.00000    0.01694    1.30201
 54 O    -0.00000    0.00052   -1.51044
 55 Ti   -0.00000    0.01409    1.93866
 56 Ti    0.00000   -0.19283   -1.57726
 57 O    -0.83407   -0.02676    0.12930
 58 O     0.83407   -0.02676    0.12930
 59 O    -0.00000    0.07173   -0.72163
 60 O     0.00000   -0.05338    0.25636
 61 Ti   -0.00000    0.01489   -0.54006
 62 Ti   -0.00000    0.10956   -0.62825
 63 O    -0.00281    0.02236    0.16350
 64 O     0.00281    0.02236    0.16350
 65 O     0.00000   -0.14111    0.61798
 66 O     0.00000   -0.35406    0.65553
 67 Ti   -0.00000    0.38986   -0.90355
 68 Ti   -0.00000    2.49590   -1.07948
 69 O    -0.47278   -1.50466    1.08043
 70 O     0.47278   -1.50466    1.08043
 71 O     0.00000   -0.62979    0.39448
 72 N    -0.00000    2.25130    1.51694
 73 N    -0.00000    0.52468    0.32253
 74 O     0.00000   -2.67464   -1.83757

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.287514   24.986575    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.259501   25.622501    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.300442   26.301562    ( 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  02:57:07  -3.56   +inf  -610.140248    3      1      
iter:   2  02:59:10  -4.18  -3.44  -610.128873    3      1      
iter:   3  03:01:12  -4.53  -3.50  -610.129183    2      1      
iter:   4  03:03:12  -4.84  -3.75  -610.125733    3      1      
iter:   5  03:05:15  -4.17  -3.91  -610.126754    3      1      
iter:   6  03:07:19  -4.64  -4.13  -610.126466    2      1      
iter:   7  03:09:19  -4.23  -4.14  -610.124646    3      1      
iter:   8  03:11:22  -4.42  -4.13  -610.124639    3      1      
iter:   9  03:13:24  -4.56  -4.13  -610.125023    3      1      
iter:  10  03:15:24  -4.87  -4.11  -610.124718    2      1      
iter:  11  03:17:25  -5.36  -4.09  -610.124731    3      1      
iter:  12  03:19:23  -4.40  -4.17  -610.124725    3      1      
iter:  13  03:21:16  -4.99  -3.93  -610.124377    3      1      
iter:  14  03:23:04  -4.35  -4.13  -610.124187    3      1      
iter:  15  03:24:53  -5.23  -4.32  -610.124189    3      1      
iter:  16  03:26:33  -5.44  -4.37  -610.123845    3      1      
iter:  17  03:28:01  -5.52  -4.32  -610.123880    2      1      
iter:  18  03:29:41  -5.00  -4.46  -610.123964    3      1      
iter:  19  03:31:18  -5.85  -4.60  -610.123950    3      1      
iter:  20  03:32:56  -5.81  -4.61  -610.124007    3      1      
iter:  21  03:34:29  -5.79  -4.57  -610.124054    2      1      
iter:  22  03:35:52  -5.73  -4.79  -610.123974    2      1      
iter:  23  03:37:17  -6.73  -4.83  -610.124050    2      1      
iter:  24  03:38:38  -6.58  -4.91  -610.124001    2      1      
iter:  25  03:40:06  -7.35  -4.95  -610.124023    2      1      
iter:  26  03:41:37  -6.21  -5.05  -610.124044    2      1      
iter:  27  03:43:06  -6.29  -5.00  -610.124044    2      1      
iter:  28  03:44:28  -6.41  -5.26  -610.124047    2      1      
iter:  29  03:46:02  -7.34  -5.20  -610.124045    2      1      
iter:  30  03:47:28  -6.70  -5.35  -610.124026    2      1      
iter:  31  03:48:49  -7.62  -5.39  -610.124044    2      1      

Converged after 31 iterations.

Dipole moment: (-53.287541, -65.004985, 1.009164) |e|*Ang

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

Kinetic:       +648.047346
Potential:     -802.661863
External:        +0.000000
XC:            -486.152517
Entropy (-ST):   -0.387772
Local:          +30.836877
--------------------------
Free energy:   -610.317930
Extrapolated:  -610.124044

Fermi level: -5.60975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00753    0.21814
  0   297     -5.58852    0.09936
  0   298     -5.47857    0.04715
  0   299     -5.46390    0.04193

  1   296     -6.03518    0.43822
  1   297     -5.64541    0.26143
  1   298     -5.47237    0.08978
  1   299     -5.47093    0.08875



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25820
  1 Ti    0.00000   -0.04955   -3.65599
  2 Ti    0.00000   -0.00357    2.98221
  3 O    -2.48362    0.00351   -0.93988
  4 O     2.48362    0.00351   -0.93988
  5 O    -0.00000    0.00221    1.45219
  6 O    -0.00000    0.01297   -1.51047
  7 Ti   -0.00000    0.02171    1.96088
  8 Ti   -0.00000    0.00066   -1.44794
  9 O    -0.84900    0.06538    0.17807
 10 O     0.84900    0.06538    0.17807
 11 O     0.00000   -0.01213   -0.83801
 12 O     0.00000   -0.08083    0.12144
 13 Ti   -0.00000    0.45637   -0.00927
 14 Ti   -0.00000    0.05270   -0.60543
 15 O    -0.03951   -0.10265    0.06080
 16 O     0.03951   -0.10265    0.06080
 17 O     0.00000   -0.07822   -1.30391
 18 O    -0.00000    0.03821    0.72576
 19 Ti   -0.00000    0.26087   -0.77777
 20 Ru    0.00000   -1.02360    0.07666
 21 O     0.38372   -0.84372    0.15491
 22 O    -0.38372   -0.84372    0.15491
 23 O    -0.00000    0.28915    0.21614
 24 O     0.00000   -0.01039    2.24813
 25 Ti   -0.00000    0.02277   -3.67145
 26 Ti   -0.00000    0.00541    2.98265
 27 O    -2.48104   -0.00088   -0.93828
 28 O     2.48104   -0.00088   -0.93828
 29 O     0.00000   -0.00943    1.37757
 30 O     0.00000   -0.00868   -1.50520
 31 Ti    0.00000   -0.03621    1.96640
 32 Ti   -0.00000    0.18515   -1.68999
 33 O    -0.90230   -0.00992    0.22952
 34 O     0.90230   -0.00992    0.22952
 35 O     0.00000   -0.00660   -0.72673
 36 O    -0.00000    0.03472    0.23483
 37 Ti    0.00000   -0.44272    0.02892
 38 Ti    0.00000   -0.10362   -0.60834
 39 O    -0.10143    0.09132    0.04607
 40 O     0.10143    0.09132    0.04607
 41 O    -0.00000    0.14233    0.45345
 42 O    -0.00000    0.11786    0.58693
 43 Ti    0.00000   -0.53502   -0.91584
 44 Ti    0.00000   -0.81466   -2.81980
 45 O    -0.24474    2.12969    0.98769
 46 O     0.24474    2.12969    0.98769
 47 O    -0.00000    0.32972    0.88567
 48 O    -0.00000    0.00525    2.24292
 49 Ti   -0.00000    0.02565   -3.62184
 50 Ti    0.00000   -0.00180    2.98775
 51 O    -2.48537   -0.00240   -0.94047
 52 O     2.48537   -0.00240   -0.94047
 53 O    -0.00000    0.01694    1.30208
 54 O    -0.00000    0.00051   -1.51033
 55 Ti   -0.00000    0.01410    1.93898
 56 Ti    0.00000   -0.19283   -1.57688
 57 O    -0.83406   -0.02676    0.12938
 58 O     0.83406   -0.02676    0.12938
 59 O    -0.00000    0.07172   -0.72167
 60 O     0.00000   -0.05336    0.25635
 61 Ti   -0.00000    0.01499   -0.53994
 62 Ti   -0.00000    0.10956   -0.62815
 63 O    -0.00286    0.02239    0.16337
 64 O     0.00286    0.02239    0.16337
 65 O     0.00000   -0.14106    0.61772
 66 O     0.00000   -0.35408    0.65534
 67 Ti   -0.00000    0.39039   -0.90252
 68 Ti   -0.00000    2.49623   -1.07782
 69 O    -0.47289   -1.50476    1.08061
 70 O     0.47289   -1.50476    1.08061
 71 O     0.00000   -0.62956    0.39568
 72 N    -0.00000    2.12084    1.42279
 73 N    -0.00000    0.48790    0.29020
 74 O     0.00000   -2.48192   -1.71704

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.287575   24.986551    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258886   25.620888    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.298331   26.297851    ( 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  03:53:20  -3.81   +inf  -610.145571    3      1      
iter:   2  03:55:15  -4.46  -3.59  -610.137411    3      1      
iter:   3  03:57:14  -4.82  -3.66  -610.137905    2      1      
iter:   4  03:59:10  -5.08  -3.89  -610.135638    3      1      
iter:   5  04:01:09  -4.48  -4.05  -610.136307    3      1      
iter:   6  04:03:06  -4.79  -4.28  -610.135724    2      1      
iter:   7  04:05:04  -5.23  -4.30  -610.134828    3      1      
iter:   8  04:07:05  -4.91  -4.48  -610.135133    3      1      
iter:   9  04:09:04  -5.43  -4.53  -610.134757    3      1      
iter:  10  04:11:03  -5.86  -4.67  -610.134824    2      1      
iter:  11  04:12:55  -6.10  -4.73  -610.134751    2      1      
iter:  12  04:14:51  -6.51  -4.86  -610.134672    3      1      
iter:  13  04:16:42  -6.90  -4.91  -610.134726    2      1      
iter:  14  04:18:33  -6.96  -4.96  -610.134690    2      1      
iter:  15  04:20:17  -7.20  -5.01  -610.134703    2      1      
iter:  16  04:22:10  -6.96  -5.17  -610.134691    2      1      
iter:  17  04:23:52  -7.54  -5.29  -610.134696    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287523, -65.005731, 1.009107) |e|*Ang

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

Kinetic:       +648.414277
Potential:     -802.948472
External:        +0.000000
XC:            -486.246271
Entropy (-ST):   -0.387792
Local:          +30.839667
--------------------------
Free energy:   -610.328592
Extrapolated:  -610.134696

Fermi level: -5.60956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00740    0.21814
  0   297     -5.58830    0.09934
  0   298     -5.47834    0.04714
  0   299     -5.46378    0.04196

  1   296     -6.03504    0.43822
  1   297     -5.64519    0.26140
  1   298     -5.47213    0.08975
  1   299     -5.47081    0.08881



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25814
  1 Ti    0.00000   -0.04955   -3.65592
  2 Ti    0.00000   -0.00357    2.98211
  3 O    -2.48356    0.00351   -0.94018
  4 O     2.48356    0.00351   -0.94018
  5 O    -0.00000    0.00222    1.45211
  6 O    -0.00000    0.01297   -1.51055
  7 Ti   -0.00000    0.02176    1.96116
  8 Ti   -0.00000    0.00065   -1.44785
  9 O    -0.84904    0.06538    0.17813
 10 O     0.84904    0.06538    0.17813
 11 O     0.00000   -0.01213   -0.83783
 12 O     0.00000   -0.08082    0.12163
 13 Ti   -0.00000    0.45654   -0.00879
 14 Ti   -0.00000    0.05266   -0.60504
 15 O    -0.03955   -0.10260    0.06092
 16 O     0.03955   -0.10260    0.06092
 17 O     0.00000   -0.07818   -1.30352
 18 O    -0.00000    0.03827    0.72603
 19 Ti   -0.00000    0.26052   -0.77847
 20 Ru    0.00000   -1.02440    0.07427
 21 O     0.38369   -0.84333    0.15479
 22 O    -0.38369   -0.84333    0.15479
 23 O    -0.00000    0.28967    0.21471
 24 O     0.00000   -0.01038    2.24808
 25 Ti   -0.00000    0.02277   -3.67138
 26 Ti   -0.00000    0.00542    2.98254
 27 O    -2.48098   -0.00087   -0.93859
 28 O     2.48098   -0.00087   -0.93859
 29 O     0.00000   -0.00943    1.37749
 30 O     0.00000   -0.00867   -1.50528
 31 Ti    0.00000   -0.03627    1.96666
 32 Ti   -0.00000    0.18509   -1.68998
 33 O    -0.90234   -0.00991    0.22957
 34 O     0.90234   -0.00991    0.22957
 35 O     0.00000   -0.00660   -0.72656
 36 O    -0.00000    0.03468    0.23495
 37 Ti    0.00000   -0.44294    0.02939
 38 Ti    0.00000   -0.10371   -0.60792
 39 O    -0.10143    0.09128    0.04623
 40 O     0.10143    0.09128    0.04623
 41 O    -0.00000    0.14234    0.45353
 42 O    -0.00000    0.11783    0.58719
 43 Ti    0.00000   -0.53524   -0.91655
 44 Ti    0.00000   -0.81421   -2.82456
 45 O    -0.24466    2.12935    0.98858
 46 O     0.24466    2.12935    0.98858
 47 O    -0.00000    0.32970    0.88544
 48 O    -0.00000    0.00524    2.24286
 49 Ti   -0.00000    0.02565   -3.62178
 50 Ti    0.00000   -0.00180    2.98765
 51 O    -2.48530   -0.00240   -0.94079
 52 O     2.48530   -0.00240   -0.94079
 53 O    -0.00000    0.01694    1.30199
 54 O    -0.00000    0.00050   -1.51042
 55 Ti   -0.00000    0.01412    1.93917
 56 Ti    0.00000   -0.19276   -1.57686
 57 O    -0.83407   -0.02676    0.12939
 58 O     0.83407   -0.02676    0.12939
 59 O    -0.00000    0.07172   -0.72149
 60 O     0.00000   -0.05334    0.25641
 61 Ti   -0.00000    0.01499   -0.53953
 62 Ti   -0.00000    0.10967   -0.62774
 63 O    -0.00286    0.02237    0.16351
 64 O     0.00286    0.02237    0.16351
 65 O     0.00000   -0.14112    0.61761
 66 O     0.00000   -0.35409    0.65560
 67 Ti   -0.00000    0.39110   -0.90262
 68 Ti   -0.00000    2.49659   -1.07756
 69 O    -0.47270   -1.50464    1.08121
 70 O     0.47270   -1.50464    1.08121
 71 O     0.00000   -0.62998    0.39421
 72 N    -0.00000    2.00180    1.33781
 73 N    -0.00000    0.51067    0.30059
 74 O     0.00000   -2.36286   -1.64614

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.288156   24.986910    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258634   25.619040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.294838   26.292583    ( 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  04:38:14  -3.39   +inf  -610.173793    4      1      
iter:   2  04:40:12  -4.00  -3.34  -610.159185    3      1      
iter:   3  04:42:08  -4.37  -3.40  -610.158949    2      1      
iter:   4  04:44:09  -4.60  -3.66  -610.153616    3      1      
iter:   5  04:46:08  -4.12  -3.85  -610.155955    3      1      
iter:   6  04:48:08  -4.34  -4.01  -610.155043    3      1      
iter:   7  04:50:05  -4.41  -4.06  -610.152143    3      1      
iter:   8  04:52:00  -4.28  -4.19  -610.152549    3      1      
iter:   9  04:53:58  -4.88  -4.14  -610.152777    2      1      
iter:  10  04:55:57  -5.36  -4.27  -610.152389    3      1      
iter:  11  04:57:54  -5.20  -4.40  -610.152150    2      1      
iter:  12  04:59:48  -5.68  -4.51  -610.152053    3      1      
iter:  13  05:01:46  -5.76  -4.58  -610.151892    3      1      
iter:  14  05:03:40  -6.23  -4.60  -610.151755    2      1      
iter:  15  05:05:26  -6.35  -4.71  -610.151719    3      1      
iter:  16  05:07:14  -6.54  -4.72  -610.151777    2      1      
iter:  17  05:09:03  -7.20  -4.81  -610.151796    2      1      
iter:  18  05:10:44  -6.94  -4.86  -610.151754    2      1      
iter:  19  05:12:24  -7.22  -5.09  -610.151780    2      1      
iter:  20  05:14:04  -7.39  -5.25  -610.151812    2      1      
iter:  21  05:15:40  -7.24  -5.35  -610.151793    2      1      
iter:  22  05:17:13  -7.61  -5.34  -610.151810    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287521, -64.993908, 1.012866) |e|*Ang

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

Kinetic:       +649.013164
Potential:     -803.414097
External:        +0.000000
XC:            -486.397457
Entropy (-ST):   -0.387733
Local:          +30.840447
--------------------------
Free energy:   -610.345676
Extrapolated:  -610.151810

Fermi level: -5.60591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.00399    0.21815
  0   297     -5.58460    0.09931
  0   298     -5.47469    0.04714
  0   299     -5.46017    0.04197

  1   296     -6.03164    0.43824
  1   297     -5.64152    0.26137
  1   298     -5.46849    0.08975
  1   299     -5.46717    0.08881



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25806
  1 Ti    0.00000   -0.04954   -3.65535
  2 Ti    0.00000   -0.00357    2.98273
  3 O    -2.48362    0.00352   -0.93979
  4 O     2.48362    0.00352   -0.93979
  5 O    -0.00000    0.00222    1.45222
  6 O    -0.00000    0.01297   -1.51069
  7 Ti   -0.00000    0.02171    1.96113
  8 Ti   -0.00000    0.00066   -1.44771
  9 O    -0.84905    0.06538    0.17805
 10 O     0.84905    0.06538    0.17805
 11 O     0.00000   -0.01213   -0.83808
 12 O     0.00000   -0.08082    0.12137
 13 Ti   -0.00000    0.45624   -0.00900
 14 Ti   -0.00000    0.05266   -0.60513
 15 O    -0.03951   -0.10262    0.06080
 16 O     0.03951   -0.10262    0.06080
 17 O     0.00000   -0.07803   -1.30342
 18 O    -0.00000    0.03838    0.72573
 19 Ti   -0.00000    0.25998   -0.77793
 20 Ru    0.00000   -1.02554    0.07556
 21 O     0.38357   -0.84306    0.15420
 22 O    -0.38357   -0.84306    0.15420
 23 O    -0.00000    0.28996    0.21592
 24 O     0.00000   -0.01038    2.24800
 25 Ti   -0.00000    0.02277   -3.67081
 26 Ti   -0.00000    0.00542    2.98317
 27 O    -2.48104   -0.00088   -0.93819
 28 O     2.48104   -0.00088   -0.93819
 29 O     0.00000   -0.00943    1.37760
 30 O     0.00000   -0.00867   -1.50542
 31 Ti    0.00000   -0.03621    1.96663
 32 Ti   -0.00000    0.18516   -1.68976
 33 O    -0.90235   -0.00991    0.22948
 34 O     0.90235   -0.00991    0.22948
 35 O     0.00000   -0.00661   -0.72682
 36 O    -0.00000    0.03470    0.23476
 37 Ti    0.00000   -0.44261    0.02916
 38 Ti    0.00000   -0.10361   -0.60810
 39 O    -0.10140    0.09131    0.04610
 40 O     0.10140    0.09131    0.04610
 41 O    -0.00000    0.14226    0.45350
 42 O    -0.00000    0.11773    0.58698
 43 Ti    0.00000   -0.53511   -0.91689
 44 Ti    0.00000   -0.81340   -2.82288
 45 O    -0.24467    2.12953    0.98840
 46 O     0.24467    2.12953    0.98840
 47 O    -0.00000    0.32925    0.88599
 48 O    -0.00000    0.00525    2.24279
 49 Ti   -0.00000    0.02565   -3.62120
 50 Ti    0.00000   -0.00180    2.98828
 51 O    -2.48536   -0.00240   -0.94038
 52 O     2.48536   -0.00240   -0.94038
 53 O    -0.00000    0.01694    1.30210
 54 O    -0.00000    0.00051   -1.51055
 55 Ti   -0.00000    0.01411    1.93921
 56 Ti    0.00000   -0.19283   -1.57664
 57 O    -0.83410   -0.02676    0.12934
 58 O     0.83410   -0.02676    0.12934
 59 O    -0.00000    0.07172   -0.72176
 60 O     0.00000   -0.05338    0.25625
 61 Ti   -0.00000    0.01504   -0.53961
 62 Ti   -0.00000    0.10957   -0.62783
 63 O    -0.00285    0.02237    0.16337
 64 O     0.00285    0.02237    0.16337
 65 O     0.00000   -0.14115    0.61731
 66 O     0.00000   -0.35407    0.65515
 67 Ti   -0.00000    0.39155   -0.90254
 68 Ti   -0.00000    2.49675   -1.07627
 69 O    -0.47283   -1.50495    1.08074
 70 O     0.47283   -1.50495    1.08074
 71 O     0.00000   -0.62984    0.39428
 72 N    -0.00000    1.82747    1.21706
 73 N    -0.00000    0.47166    0.28166
 74 O     0.00000   -2.13931   -1.51360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.290272   24.988335    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258526   25.616775    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.288156   26.284021    ( 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  05:23:25  -2.88   +inf  -610.234915    4      1      
iter:   2  05:25:25  -3.52  -3.08  -610.207579    3      1      
iter:   3  05:27:22  -3.90  -3.14  -610.202622    3      1      
iter:   4  05:29:14  -3.97  -3.37  -610.186064    2      1      
iter:   5  05:31:10  -3.83  -3.58  -610.193826    4      1      
iter:   6  05:33:05  -3.58  -3.61  -610.188515    3      1      
iter:   7  05:35:01  -4.08  -3.78  -610.180657    3      1      
iter:   8  05:36:57  -4.14  -3.94  -610.181672    3      1      
iter:   9  05:38:53  -4.41  -4.07  -610.182481    3      1      
iter:  10  05:40:49  -4.65  -4.13  -610.181391    3      1      
iter:  11  05:42:40  -5.17  -4.11  -610.181781    3      1      
iter:  12  05:44:36  -5.23  -4.28  -610.181324    3      1      
iter:  13  05:46:32  -5.59  -4.33  -610.180941    3      1      
iter:  14  05:48:29  -5.55  -4.42  -610.180847    3      1      
iter:  15  05:50:29  -5.72  -4.53  -610.180980    2      1      
iter:  16  05:52:28  -5.99  -4.60  -610.180895    2      1      
iter:  17  05:54:23  -6.05  -4.63  -610.180930    2      1      
iter:  18  05:56:18  -6.46  -4.71  -610.180849    3      1      
iter:  19  05:58:08  -6.67  -4.86  -610.180861    2      1      
iter:  20  05:59:54  -6.62  -4.97  -610.180903    2      1      
iter:  21  06:01:35  -7.09  -5.07  -610.180921    2      1      
iter:  22  06:03:14  -7.12  -5.16  -610.180889    2      1      
iter:  23  06:04:55  -7.52  -5.29  -610.180903    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287509, -64.942685, 1.019503) |e|*Ang

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

Kinetic:       +650.245454
Potential:     -804.370577
External:        +0.000000
XC:            -486.704143
Entropy (-ST):   -0.387734
Local:          +30.842229
--------------------------
Free energy:   -610.374770
Extrapolated:  -610.180903

Fermi level: -5.59967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99789    0.21815
  0   297     -5.57826    0.09926
  0   298     -5.46840    0.04712
  0   299     -5.45406    0.04201

  1   296     -6.02556    0.43825
  1   297     -5.63523    0.26132
  1   298     -5.46221    0.08972
  1   299     -5.46105    0.08889



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25800
  1 Ti    0.00000   -0.04953   -3.65482
  2 Ti    0.00000   -0.00357    2.98333
  3 O    -2.48357    0.00352   -0.93970
  4 O     2.48357    0.00352   -0.93970
  5 O    -0.00000    0.00222    1.45190
  6 O    -0.00000    0.01297   -1.51094
  7 Ti   -0.00000    0.02169    1.96075
  8 Ti   -0.00000    0.00067   -1.44794
  9 O    -0.84904    0.06539    0.17786
 10 O     0.84904    0.06539    0.17786
 11 O     0.00000   -0.01213   -0.83824
 12 O     0.00000   -0.08081    0.12115
 13 Ti   -0.00000    0.45587   -0.00911
 14 Ti   -0.00000    0.05259   -0.60495
 15 O    -0.03953   -0.10260    0.06084
 16 O     0.03953   -0.10260    0.06084
 17 O     0.00000   -0.07783   -1.30266
 18 O    -0.00000    0.03856    0.72588
 19 Ti   -0.00000    0.25863   -0.77743
 20 Ru    0.00000   -1.02807    0.07567
 21 O     0.38352   -0.84234    0.15323
 22 O    -0.38352   -0.84234    0.15323
 23 O    -0.00000    0.29085    0.21738
 24 O     0.00000   -0.01039    2.24793
 25 Ti   -0.00000    0.02276   -3.67028
 26 Ti   -0.00000    0.00541    2.98376
 27 O    -2.48098   -0.00088   -0.93811
 28 O     2.48098   -0.00088   -0.93811
 29 O     0.00000   -0.00943    1.37725
 30 O     0.00000   -0.00868   -1.50567
 31 Ti    0.00000   -0.03620    1.96626
 32 Ti   -0.00000    0.18520   -1.68991
 33 O    -0.90234   -0.00992    0.22931
 34 O     0.90234   -0.00992    0.22931
 35 O     0.00000   -0.00661   -0.72696
 36 O    -0.00000    0.03466    0.23455
 37 Ti    0.00000   -0.44232    0.02892
 38 Ti    0.00000   -0.10348   -0.60802
 39 O    -0.10144    0.09132    0.04614
 40 O     0.10144    0.09132    0.04614
 41 O    -0.00000    0.14214    0.45340
 42 O    -0.00000    0.11755    0.58728
 43 Ti    0.00000   -0.53533   -0.91766
 44 Ti    0.00000   -0.81189   -2.82384
 45 O    -0.24445    2.12960    0.98885
 46 O     0.24445    2.12960    0.98885
 47 O    -0.00000    0.32860    0.88699
 48 O    -0.00000    0.00525    2.24271
 49 Ti   -0.00000    0.02565   -3.62066
 50 Ti    0.00000   -0.00179    2.98888
 51 O    -2.48531   -0.00239   -0.94030
 52 O     2.48531   -0.00239   -0.94030
 53 O    -0.00000    0.01694    1.30176
 54 O    -0.00000    0.00052   -1.51081
 55 Ti   -0.00000    0.01411    1.93888
 56 Ti    0.00000   -0.19287   -1.57680
 57 O    -0.83410   -0.02676    0.12918
 58 O     0.83410   -0.02676    0.12918
 59 O    -0.00000    0.07172   -0.72193
 60 O     0.00000   -0.05336    0.25609
 61 Ti   -0.00000    0.01520   -0.53952
 62 Ti   -0.00000    0.10950   -0.62755
 63 O    -0.00293    0.02234    0.16341
 64 O     0.00293    0.02234    0.16341
 65 O     0.00000   -0.14112    0.61722
 66 O     0.00000   -0.35399    0.65522
 67 Ti   -0.00000    0.39304   -0.90242
 68 Ti   -0.00000    2.49734   -1.07464
 69 O    -0.47265   -1.50527    1.08037
 70 O     0.47265   -1.50527    1.08037
 71 O     0.00000   -0.62996    0.39362
 72 N    -0.00000    1.47147    0.96507
 73 N    -0.00000    0.39648    0.23969
 74 O     0.00000   -1.71564   -1.22690

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.293235   24.990518    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258645   25.614440    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.279934   26.274169    ( 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  06:10:57  -2.69   +inf  -610.283689    4      1      
iter:   2  06:12:56  -3.32  -2.99  -610.248405    3      1      
iter:   3  06:14:58  -3.70  -3.05  -610.239884    3      1      
iter:   4  06:17:01  -3.78  -3.27  -610.216677    3      1      
iter:   5  06:19:05  -3.67  -3.49  -610.225326    4      1      
iter:   6  06:21:07  -3.35  -3.51  -610.217731    3      1      
iter:   7  06:23:06  -3.86  -3.69  -610.208312    3      1      
iter:   8  06:25:04  -3.98  -3.86  -610.209397    3      1      
iter:   9  06:27:06  -4.23  -3.99  -610.209908    3      1      
iter:  10  06:29:07  -4.46  -4.04  -610.208501    3      1      
iter:  11  06:31:05  -4.91  -4.02  -610.209308    3      1      
iter:  12  06:32:59  -5.05  -4.19  -610.208532    3      1      
iter:  13  06:34:56  -5.44  -4.22  -610.208288    3      1      
iter:  14  06:36:57  -5.59  -4.32  -610.208227    3      1      
iter:  15  06:38:58  -5.62  -4.47  -610.208384    2      1      
iter:  16  06:40:55  -5.70  -4.57  -610.208091    3      1      
iter:  17  06:42:51  -5.81  -4.61  -610.208030    2      1      
iter:  18  06:44:48  -6.38  -4.70  -610.208066    3      1      
iter:  19  06:46:45  -6.45  -4.89  -610.208113    3      1      
iter:  20  06:48:44  -6.46  -5.06  -610.208153    2      1      
iter:  21  06:50:41  -6.99  -5.19  -610.208170    2      1      
iter:  22  06:52:28  -7.38  -5.36  -610.208128    2      1      
iter:  23  06:54:11  -7.50  -5.45  -610.208131    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287515, -64.868698, 1.027133) |e|*Ang

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

Kinetic:       +651.830771
Potential:     -805.596608
External:        +0.000000
XC:            -487.092366
Entropy (-ST):   -0.387693
Local:          +30.843918
--------------------------
Free energy:   -610.401978
Extrapolated:  -610.208131

Fermi level: -5.59242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99091    0.21817
  0   297     -5.57089    0.09919
  0   298     -5.46109    0.04709
  0   299     -5.44697    0.04207

  1   296     -6.01857    0.43826
  1   297     -5.62793    0.26127
  1   298     -5.45492    0.08969
  1   299     -5.45390    0.08897



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25763
  1 Ti    0.00000   -0.04954   -3.65490
  2 Ti    0.00000   -0.00357    2.98339
  3 O    -2.48364    0.00352   -0.93984
  4 O     2.48364    0.00352   -0.93984
  5 O    -0.00000    0.00222    1.45183
  6 O    -0.00000    0.01297   -1.51102
  7 Ti   -0.00000    0.02174    1.96112
  8 Ti   -0.00000    0.00066   -1.44758
  9 O    -0.84904    0.06539    0.17788
 10 O     0.84904    0.06539    0.17788
 11 O     0.00000   -0.01212   -0.83843
 12 O     0.00000   -0.08079    0.12104
 13 Ti   -0.00000    0.45579   -0.00873
 14 Ti   -0.00000    0.05255   -0.60465
 15 O    -0.03944   -0.10254    0.06072
 16 O     0.03944   -0.10254    0.06072
 17 O     0.00000   -0.07758   -1.30229
 18 O    -0.00000    0.03886    0.72536
 19 Ti   -0.00000    0.25694   -0.77622
 20 Ru    0.00000   -1.03143    0.07675
 21 O     0.38336   -0.84157    0.15179
 22 O    -0.38336   -0.84157    0.15179
 23 O    -0.00000    0.29200    0.21863
 24 O     0.00000   -0.01038    2.24755
 25 Ti   -0.00000    0.02276   -3.67036
 26 Ti   -0.00000    0.00541    2.98381
 27 O    -2.48106   -0.00088   -0.93825
 28 O     2.48106   -0.00088   -0.93825
 29 O     0.00000   -0.00944    1.37718
 30 O     0.00000   -0.00868   -1.50575
 31 Ti    0.00000   -0.03626    1.96663
 32 Ti   -0.00000    0.18514   -1.68961
 33 O    -0.90233   -0.00992    0.22931
 34 O     0.90233   -0.00992    0.22931
 35 O     0.00000   -0.00662   -0.72715
 36 O    -0.00000    0.03459    0.23435
 37 Ti    0.00000   -0.44231    0.02917
 38 Ti    0.00000   -0.10347   -0.60774
 39 O    -0.10136    0.09130    0.04605
 40 O     0.10136    0.09130    0.04605
 41 O    -0.00000    0.14203    0.45317
 42 O    -0.00000    0.11738    0.58690
 43 Ti    0.00000   -0.53559   -0.91840
 44 Ti    0.00000   -0.80987   -2.82405
 45 O    -0.24409    2.12981    0.98934
 46 O     0.24409    2.12981    0.98934
 47 O    -0.00000    0.32777    0.88810
 48 O    -0.00000    0.00524    2.24234
 49 Ti   -0.00000    0.02565   -3.62075
 50 Ti    0.00000   -0.00178    2.98892
 51 O    -2.48538   -0.00240   -0.94044
 52 O     2.48538   -0.00240   -0.94044
 53 O    -0.00000    0.01694    1.30169
 54 O    -0.00000    0.00051   -1.51089
 55 Ti   -0.00000    0.01413    1.93921
 56 Ti    0.00000   -0.19281   -1.57650
 57 O    -0.83408   -0.02676    0.12917
 58 O     0.83408   -0.02676    0.12917
 59 O    -0.00000    0.07172   -0.72214
 60 O     0.00000   -0.05328    0.25590
 61 Ti   -0.00000    0.01532   -0.53902
 62 Ti   -0.00000    0.10951   -0.62708
 63 O    -0.00294    0.02231    0.16331
 64 O     0.00294    0.02231    0.16331
 65 O     0.00000   -0.14107    0.61646
 66 O     0.00000   -0.35395    0.65458
 67 Ti   -0.00000    0.39494   -0.90187
 68 Ti   -0.00000    2.49813   -1.07170
 69 O    -0.47265   -1.50570    1.08002
 70 O     0.47265   -1.50570    1.08002
 71 O     0.00000   -0.63034    0.39260
 72 N    -0.00000    1.01389    0.65873
 73 N    -0.00000    0.27578    0.16480
 74 O     0.00000   -1.20400   -0.82632

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.295648   24.992770    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258679   25.611964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.272689   26.265971    ( 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  07:05:18  -2.77   +inf  -610.284204    4      1      
iter:   2  07:07:14  -3.40  -3.05  -610.254483    3      1      
iter:   3  07:09:13  -3.78  -3.11  -610.248494    3      1      
iter:   4  07:11:10  -3.97  -3.34  -610.231238    3      1      
iter:   5  07:13:08  -3.74  -3.54  -610.237657    4      1      
iter:   6  07:15:03  -3.42  -3.58  -610.231394    3      1      
iter:   7  07:16:58  -3.99  -3.75  -610.223431    3      1      
iter:   8  07:18:53  -4.07  -3.91  -610.224443    3      1      
iter:   9  07:20:48  -4.35  -4.02  -610.225210    3      1      
iter:  10  07:22:44  -4.61  -4.10  -610.223947    3      1      
iter:  11  07:24:39  -5.11  -4.09  -610.224499    3      1      
iter:  12  07:26:35  -5.08  -4.26  -610.223844    3      1      
iter:  13  07:28:33  -5.63  -4.30  -610.223628    2      1      
iter:  14  07:30:32  -5.65  -4.37  -610.223391    3      1      
iter:  15  07:32:31  -5.65  -4.47  -610.223577    3      1      
iter:  16  07:34:30  -5.96  -4.59  -610.223433    2      1      
iter:  17  07:36:31  -5.84  -4.62  -610.223349    2      1      
iter:  18  07:38:28  -6.29  -4.73  -610.223374    3      1      
iter:  19  07:40:20  -6.45  -4.82  -610.223389    3      1      
iter:  20  07:42:08  -6.75  -4.95  -610.223391    2      1      
iter:  21  07:43:58  -6.91  -5.00  -610.223442    2      1      
iter:  22  07:45:42  -7.16  -5.17  -610.223411    2      1      
iter:  23  07:47:20  -7.56  -5.28  -610.223421    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287500, -64.808349, 1.032358) |e|*Ang

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

Kinetic:       +653.282940
Potential:     -806.718832
External:        +0.000000
XC:            -487.440011
Entropy (-ST):   -0.387647
Local:          +30.846305
--------------------------
Free energy:   -610.417244
Extrapolated:  -610.223421

Fermi level: -5.58730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98600    0.21817
  0   297     -5.56567    0.09914
  0   298     -5.45594    0.04709
  0   299     -5.44193    0.04210

  1   296     -6.01366    0.43828
  1   297     -5.62277    0.26123
  1   298     -5.44979    0.08969
  1   299     -5.44881    0.08899



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25770
  1 Ti    0.00000   -0.04955   -3.65479
  2 Ti    0.00000   -0.00357    2.98358
  3 O    -2.48364    0.00352   -0.94006
  4 O     2.48364    0.00352   -0.94006
  5 O    -0.00000    0.00222    1.45161
  6 O    -0.00000    0.01297   -1.51116
  7 Ti   -0.00000    0.02171    1.96118
  8 Ti   -0.00000    0.00066   -1.44747
  9 O    -0.84901    0.06540    0.17779
 10 O     0.84901    0.06540    0.17779
 11 O     0.00000   -0.01211   -0.83847
 12 O     0.00000   -0.08077    0.12097
 13 Ti   -0.00000    0.45542   -0.00872
 14 Ti   -0.00000    0.05250   -0.60426
 15 O    -0.03952   -0.10251    0.06069
 16 O     0.03952   -0.10251    0.06069
 17 O     0.00000   -0.07735   -1.30263
 18 O    -0.00000    0.03909    0.72553
 19 Ti   -0.00000    0.25561   -0.77604
 20 Ru    0.00000   -1.03398    0.07712
 21 O     0.38359   -0.84103    0.15012
 22 O    -0.38359   -0.84103    0.15012
 23 O    -0.00000    0.29329    0.21823
 24 O     0.00000   -0.01038    2.24764
 25 Ti   -0.00000    0.02277   -3.67024
 26 Ti   -0.00000    0.00541    2.98400
 27 O    -2.48106   -0.00088   -0.93847
 28 O     2.48106   -0.00088   -0.93847
 29 O     0.00000   -0.00944    1.37695
 30 O     0.00000   -0.00869   -1.50588
 31 Ti    0.00000   -0.03623    1.96669
 32 Ti   -0.00000    0.18517   -1.68946
 33 O    -0.90231   -0.00994    0.22923
 34 O     0.90231   -0.00994    0.22923
 35 O     0.00000   -0.00662   -0.72718
 36 O    -0.00000    0.03456    0.23424
 37 Ti    0.00000   -0.44200    0.02911
 38 Ti    0.00000   -0.10336   -0.60737
 39 O    -0.10140    0.09133    0.04604
 40 O     0.10140    0.09133    0.04604
 41 O    -0.00000    0.14197    0.45317
 42 O    -0.00000    0.11718    0.58716
 43 Ti    0.00000   -0.53584   -0.91923
 44 Ti    0.00000   -0.80798   -2.82684
 45 O    -0.24364    2.13014    0.98995
 46 O     0.24364    2.13014    0.98995
 47 O    -0.00000    0.32720    0.88855
 48 O    -0.00000    0.00525    2.24243
 49 Ti   -0.00000    0.02565   -3.62063
 50 Ti    0.00000   -0.00179    2.98911
 51 O    -2.48539   -0.00240   -0.94066
 52 O     2.48539   -0.00240   -0.94066
 53 O    -0.00000    0.01695    1.30147
 54 O    -0.00000    0.00052   -1.51102
 55 Ti   -0.00000    0.01413    1.93930
 56 Ti    0.00000   -0.19284   -1.57635
 57 O    -0.83407   -0.02675    0.12910
 58 O     0.83407   -0.02675    0.12910
 59 O    -0.00000    0.07172   -0.72219
 60 O     0.00000   -0.05330    0.25580
 61 Ti   -0.00000    0.01546   -0.53875
 62 Ti   -0.00000    0.10944   -0.62656
 63 O    -0.00301    0.02224    0.16332
 64 O     0.00301    0.02224    0.16332
 65 O     0.00000   -0.14112    0.61618
 66 O     0.00000   -0.35390    0.65468
 67 Ti   -0.00000    0.39650   -0.90161
 68 Ti   -0.00000    2.49862   -1.07002
 69 O    -0.47251   -1.50609    1.08004
 70 O     0.47251   -1.50609    1.08004
 71 O     0.00000   -0.63103    0.39052
 72 N    -0.00000    0.58925    0.38642
 73 N    -0.00000    0.18992    0.11905
 74 O     0.00000   -0.68208   -0.52241

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.296130   24.994318    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258385   25.608990    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.268849   26.258834    ( 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  07:52:02  -3.09   +inf  -610.257832    4      1      
iter:   2  07:54:00  -3.73  -3.27  -610.240965    3      1      
iter:   3  07:55:56  -4.07  -3.33  -610.239786    3      1      
iter:   4  07:57:52  -4.37  -3.55  -610.232810    2      1      
iter:   5  07:59:51  -3.95  -3.71  -610.236152    4      1      
iter:   6  08:01:49  -3.92  -3.82  -610.233591    3      1      
iter:   7  08:03:52  -4.32  -3.92  -610.228224    3      1      
iter:   8  08:05:50  -4.12  -4.10  -610.230482    3      1      
iter:   9  08:07:50  -4.82  -4.04  -610.230151    3      1      
iter:  10  08:09:49  -5.25  -4.26  -610.229498    3      1      
iter:  11  08:11:48  -5.35  -4.34  -610.229295    3      1      
iter:  12  08:13:47  -5.28  -4.44  -610.228995    3      1      
iter:  13  08:15:45  -5.51  -4.48  -610.228737    3      1      
iter:  14  08:17:46  -5.92  -4.52  -610.228678    2      1      
iter:  15  08:19:52  -5.95  -4.53  -610.228590    2      1      
iter:  16  08:21:56  -6.17  -4.62  -610.228482    3      1      
iter:  17  08:23:56  -6.37  -4.75  -610.228590    2      1      
iter:  18  08:25:49  -6.87  -4.81  -610.228584    2      1      
iter:  19  08:27:38  -7.20  -4.85  -610.228594    2      1      
iter:  20  08:29:30  -7.11  -4.90  -610.228564    2      1      
iter:  21  08:31:14  -7.12  -5.15  -610.228581    2      1      
iter:  22  08:32:56  -7.49  -5.23  -610.228611    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287506, -64.800315, 1.036142) |e|*Ang

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

Kinetic:       +654.185851
Potential:     -807.414362
External:        +0.000000
XC:            -487.652776
Entropy (-ST):   -0.387638
Local:          +30.846496
--------------------------
Free energy:   -610.422430
Extrapolated:  -610.228611

Fermi level: -5.58360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98255    0.21818
  0   297     -5.56189    0.09910
  0   298     -5.45215    0.04705
  0   299     -5.43840    0.04216

  1   296     -6.01020    0.43829
  1   297     -5.61903    0.26118
  1   298     -5.44599    0.08962
  1   299     -5.44526    0.08910



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25711
  1 Ti    0.00000   -0.04955   -3.65502
  2 Ti    0.00000   -0.00357    2.98368
  3 O    -2.48378    0.00352   -0.94006
  4 O     2.48378    0.00352   -0.94006
  5 O    -0.00000    0.00222    1.45176
  6 O    -0.00000    0.01297   -1.51125
  7 Ti   -0.00000    0.02168    1.96189
  8 Ti   -0.00000    0.00066   -1.44657
  9 O    -0.84902    0.06539    0.17793
 10 O     0.84902    0.06539    0.17793
 11 O     0.00000   -0.01211   -0.83852
 12 O     0.00000   -0.08075    0.12094
 13 Ti   -0.00000    0.45548   -0.00833
 14 Ti   -0.00000    0.05248   -0.60419
 15 O    -0.03944   -0.10246    0.06072
 16 O     0.03944   -0.10246    0.06072
 17 O     0.00000   -0.07731   -1.30164
 18 O    -0.00000    0.03925    0.72546
 19 Ti   -0.00000    0.25479   -0.77513
 20 Ru    0.00000   -1.03548    0.07522
 21 O     0.38300   -0.83999    0.15038
 22 O    -0.38300   -0.83999    0.15038
 23 O    -0.00000    0.29377    0.21962
 24 O     0.00000   -0.01039    2.24705
 25 Ti   -0.00000    0.02279   -3.67048
 26 Ti   -0.00000    0.00542    2.98412
 27 O    -2.48120   -0.00088   -0.93847
 28 O     2.48120   -0.00088   -0.93847
 29 O     0.00000   -0.00945    1.37714
 30 O     0.00000   -0.00868   -1.50599
 31 Ti    0.00000   -0.03620    1.96739
 32 Ti   -0.00000    0.18518   -1.68856
 33 O    -0.90232   -0.00992    0.22937
 34 O     0.90232   -0.00992    0.22937
 35 O     0.00000   -0.00662   -0.72725
 36 O    -0.00000    0.03458    0.23423
 37 Ti    0.00000   -0.44208    0.02955
 38 Ti    0.00000   -0.10338   -0.60746
 39 O    -0.10133    0.09130    0.04607
 40 O     0.10133    0.09130    0.04607
 41 O    -0.00000    0.14191    0.45289
 42 O    -0.00000    0.11700    0.58710
 43 Ti    0.00000   -0.53582   -0.91924
 44 Ti    0.00000   -0.80699   -2.82696
 45 O    -0.24402    2.12957    0.99108
 46 O     0.24402    2.12957    0.99108
 47 O    -0.00000    0.32668    0.88961
 48 O    -0.00000    0.00525    2.24185
 49 Ti   -0.00000    0.02564   -3.62087
 50 Ti    0.00000   -0.00180    2.98923
 51 O    -2.48553   -0.00240   -0.94066
 52 O     2.48553   -0.00240   -0.94066
 53 O    -0.00000    0.01695    1.30164
 54 O    -0.00000    0.00051   -1.51112
 55 Ti   -0.00000    0.01413    1.94000
 56 Ti    0.00000   -0.19285   -1.57544
 57 O    -0.83408   -0.02676    0.12925
 58 O     0.83408   -0.02676    0.12925
 59 O    -0.00000    0.07172   -0.72226
 60 O     0.00000   -0.05334    0.25574
 61 Ti   -0.00000    0.01548   -0.53853
 62 Ti   -0.00000    0.10947   -0.62654
 63 O    -0.00298    0.02223    0.16327
 64 O     0.00298    0.02223    0.16327
 65 O     0.00000   -0.14110    0.61586
 66 O     0.00000   -0.35392    0.65444
 67 Ti   -0.00000    0.39732   -0.90087
 68 Ti   -0.00000    2.49895   -1.06810
 69 O    -0.47255   -1.50626    1.08036
 70 O     0.47255   -1.50626    1.08036
 71 O     0.00000   -0.63107    0.39060
 72 N    -0.00000    0.29765    0.20723
 73 N    -0.00000    0.16961    0.12501
 74 O     0.00000   -0.32084   -0.30736

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.296509   24.996105    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258208   25.605754    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.265106   26.250991    ( 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  08:38:04  -3.04   +inf  -610.263885    4      1      
iter:   2  08:40:06  -3.67  -3.22  -610.244314    3      1      
iter:   3  08:42:05  -4.01  -3.28  -610.242508    2      1      
iter:   4  08:44:03  -4.29  -3.53  -610.235156    2      1      
iter:   5  08:46:01  -3.93  -3.70  -610.238844    4      1      
iter:   6  08:47:58  -3.82  -3.78  -610.235773    3      1      
iter:   7  08:49:54  -4.30  -3.90  -610.229994    3      1      
iter:   8  08:51:50  -4.23  -4.08  -610.231370    3      1      
iter:   9  08:53:49  -4.85  -4.09  -610.232039    3      1      
iter:  10  08:55:47  -5.22  -4.27  -610.231182    2      1      
iter:  11  08:57:46  -5.47  -4.32  -610.231263    3      1      
iter:  12  08:59:42  -5.34  -4.43  -610.230947    3      1      
iter:  13  09:01:41  -5.53  -4.48  -610.230650    3      1      
iter:  14  09:03:38  -5.81  -4.53  -610.230564    2      1      
iter:  15  09:05:35  -6.10  -4.53  -610.230539    2      1      
iter:  16  09:07:32  -6.23  -4.63  -610.230461    3      1      
iter:  17  09:09:28  -6.45  -4.77  -610.230534    3      1      
iter:  18  09:11:18  -6.77  -4.87  -610.230471    2      1      
iter:  19  09:13:04  -6.93  -4.91  -610.230476    2      1      
iter:  20  09:14:51  -7.21  -4.98  -610.230482    2      1      
iter:  21  09:16:36  -7.11  -5.19  -610.230488    2      1      
iter:  22  09:18:20  -7.39  -5.23  -610.230491    2      1      
iter:  23  09:20:03  -7.59  -5.27  -610.230502    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287503, -64.794887, 1.039178) |e|*Ang

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

Kinetic:       +655.163351
Potential:     -808.169261
External:        +0.000000
XC:            -487.878907
Entropy (-ST):   -0.387628
Local:          +30.848129
--------------------------
Free energy:   -610.424316
Extrapolated:  -610.230502

Fermi level: -5.58085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97980    0.21818
  0   297     -5.55911    0.09908
  0   298     -5.44942    0.04706
  0   299     -5.43568    0.04216

  1   296     -6.00745    0.43829
  1   297     -5.61629    0.26119
  1   298     -5.44327    0.08963
  1   299     -5.44249    0.08908



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25752
  1 Ti    0.00000   -0.04956   -3.65451
  2 Ti    0.00000   -0.00357    2.98392
  3 O    -2.48358    0.00352   -0.94006
  4 O     2.48358    0.00352   -0.94006
  5 O    -0.00000    0.00222    1.45131
  6 O    -0.00000    0.01297   -1.51145
  7 Ti   -0.00000    0.02168    1.96154
  8 Ti   -0.00000    0.00067   -1.44699
  9 O    -0.84904    0.06540    0.17775
 10 O     0.84904    0.06540    0.17775
 11 O     0.00000   -0.01210   -0.83862
 12 O     0.00000   -0.08072    0.12079
 13 Ti   -0.00000    0.45534   -0.00841
 14 Ti   -0.00000    0.05242   -0.60420
 15 O    -0.03947   -0.10244    0.06067
 16 O     0.03947   -0.10244    0.06067
 17 O     0.00000   -0.07721   -1.30216
 18 O    -0.00000    0.03934    0.72543
 19 Ti   -0.00000    0.25364   -0.77476
 20 Ru    0.00000   -1.03710    0.07618
 21 O     0.38334   -0.83992    0.14946
 22 O    -0.38334   -0.83992    0.14946
 23 O    -0.00000    0.29434    0.22007
 24 O     0.00000   -0.01038    2.24745
 25 Ti   -0.00000    0.02278   -3.66997
 26 Ti   -0.00000    0.00542    2.98436
 27 O    -2.48099   -0.00088   -0.93847
 28 O     2.48099   -0.00088   -0.93847
 29 O     0.00000   -0.00944    1.37667
 30 O     0.00000   -0.00868   -1.50618
 31 Ti    0.00000   -0.03621    1.96704
 32 Ti   -0.00000    0.18518   -1.68895
 33 O    -0.90234   -0.00993    0.22920
 34 O     0.90234   -0.00993    0.22920
 35 O     0.00000   -0.00663   -0.72735
 36 O    -0.00000    0.03456    0.23402
 37 Ti    0.00000   -0.44209    0.02925
 38 Ti    0.00000   -0.10330   -0.60745
 39 O    -0.10136    0.09131    0.04601
 40 O     0.10136    0.09131    0.04601
 41 O    -0.00000    0.14187    0.45279
 42 O    -0.00000    0.11691    0.58712
 43 Ti    0.00000   -0.53569   -0.91956
 44 Ti    0.00000   -0.80579   -2.82649
 45 O    -0.24355    2.12998    0.99112
 46 O     0.24355    2.12998    0.99112
 47 O    -0.00000    0.32625    0.88969
 48 O    -0.00000    0.00525    2.24224
 49 Ti   -0.00000    0.02565   -3.62035
 50 Ti    0.00000   -0.00180    2.98947
 51 O    -2.48532   -0.00240   -0.94066
 52 O     2.48532   -0.00240   -0.94066
 53 O    -0.00000    0.01695    1.30117
 54 O    -0.00000    0.00052   -1.51132
 55 Ti   -0.00000    0.01413    1.93966
 56 Ti    0.00000   -0.19286   -1.57585
 57 O    -0.83410   -0.02676    0.12907
 58 O     0.83410   -0.02676    0.12907
 59 O    -0.00000    0.07172   -0.72238
 60 O     0.00000   -0.05335    0.25556
 61 Ti   -0.00000    0.01570   -0.53860
 62 Ti   -0.00000    0.10944   -0.62639
 63 O    -0.00303    0.02221    0.16323
 64 O     0.00303    0.02221    0.16323
 65 O     0.00000   -0.14109    0.61561
 66 O     0.00000   -0.35383    0.65438
 67 Ti   -0.00000    0.39827   -0.90056
 68 Ti   -0.00000    2.49911   -1.06675
 69 O    -0.47247   -1.50650    1.08005
 70 O     0.47247   -1.50650    1.08005
 71 O     0.00000   -0.63125    0.38969
 72 N     0.00000   -0.00787    0.02210
 73 N    -0.00000    0.13709    0.12401
 74 O    -0.00000    0.04457   -0.09199

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.295638   24.997432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258063   25.602450    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.264076   26.243687    ( 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  09:26:13  -3.36   +inf  -610.245517    3      1      
iter:   2  09:28:11  -4.00  -3.47  -610.234682    3      1      
iter:   3  09:30:12  -4.32  -3.54  -610.235035    2      1      
iter:   4  09:32:11  -4.56  -3.79  -610.232402    2      1      
iter:   5  09:34:10  -4.15  -3.91  -610.233692    4      1      
iter:   6  09:36:09  -4.31  -4.08  -610.231603    2      1      
iter:   7  09:38:08  -4.98  -4.15  -610.230106    3      1      
iter:   8  09:40:08  -4.78  -4.34  -610.231293    3      1      
iter:   9  09:42:08  -5.00  -4.41  -610.229906    3      1      
iter:  10  09:44:13  -5.60  -4.48  -610.230511    2      1      
iter:  11  09:46:13  -5.93  -4.55  -610.230271    2      1      
iter:  12  09:48:17  -6.19  -4.65  -610.230360    3      1      
iter:  13  09:50:22  -6.11  -4.76  -610.230173    2      1      
iter:  14  09:52:23  -6.58  -4.79  -610.230257    2      1      
iter:  15  09:54:24  -6.56  -4.89  -610.230244    2      1      
iter:  16  09:56:24  -6.67  -4.92  -610.230217    2      1      
iter:  17  09:58:25  -6.57  -5.02  -610.230152    2      1      
iter:  18  10:00:25  -6.82  -5.19  -610.230203    2      1      
iter:  19  10:02:21  -6.78  -5.25  -610.230195    2      1      
iter:  20  10:04:18  -7.67  -5.29  -610.230208    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287506, -64.822892, 1.040577) |e|*Ang

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

Kinetic:       +655.712439
Potential:     -808.593036
External:        +0.000000
XC:            -488.005420
Entropy (-ST):   -0.387618
Local:          +30.849618
--------------------------
Free energy:   -610.424017
Extrapolated:  -610.230208

Fermi level: -5.57946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97846    0.21819
  0   297     -5.55769    0.09907
  0   298     -5.44802    0.04706
  0   299     -5.43429    0.04217

  1   296     -6.00610    0.43829
  1   297     -5.61489    0.26118
  1   298     -5.44188    0.08964
  1   299     -5.44108    0.08907



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25725
  1 Ti    0.00000   -0.04957   -3.65469
  2 Ti    0.00000   -0.00357    2.98378
  3 O    -2.48382    0.00352   -0.94035
  4 O     2.48382    0.00352   -0.94035
  5 O    -0.00000    0.00222    1.45154
  6 O    -0.00000    0.01298   -1.51135
  7 Ti   -0.00000    0.02167    1.96196
  8 Ti   -0.00000    0.00066   -1.44671
  9 O    -0.84903    0.06539    0.17792
 10 O     0.84903    0.06539    0.17792
 11 O     0.00000   -0.01210   -0.83856
 12 O     0.00000   -0.08072    0.12090
 13 Ti   -0.00000    0.45530   -0.00841
 14 Ti   -0.00000    0.05246   -0.60422
 15 O    -0.03943   -0.10242    0.06061
 16 O     0.03943   -0.10242    0.06061
 17 O     0.00000   -0.07716   -1.30220
 18 O    -0.00000    0.03945    0.72538
 19 Ti   -0.00000    0.25302   -0.77502
 20 Ru    0.00000   -1.03769    0.07556
 21 O     0.38326   -0.83964    0.14912
 22 O    -0.38326   -0.83964    0.14912
 23 O    -0.00000    0.29470    0.21995
 24 O     0.00000   -0.01039    2.24720
 25 Ti   -0.00000    0.02279   -3.67015
 26 Ti   -0.00000    0.00542    2.98422
 27 O    -2.48124   -0.00088   -0.93876
 28 O     2.48124   -0.00088   -0.93876
 29 O     0.00000   -0.00944    1.37691
 30 O     0.00000   -0.00868   -1.50608
 31 Ti    0.00000   -0.03621    1.96746
 32 Ti   -0.00000    0.18517   -1.68870
 33 O    -0.90233   -0.00992    0.22937
 34 O     0.90233   -0.00992    0.22937
 35 O     0.00000   -0.00663   -0.72728
 36 O    -0.00000    0.03453    0.23415
 37 Ti    0.00000   -0.44213    0.02924
 38 Ti    0.00000   -0.10332   -0.60745
 39 O    -0.10131    0.09131    0.04600
 40 O     0.10131    0.09131    0.04600
 41 O    -0.00000    0.14186    0.45272
 42 O    -0.00000    0.11679    0.58709
 43 Ti    0.00000   -0.53544   -0.92024
 44 Ti    0.00000   -0.80514   -2.82789
 45 O    -0.24357    2.12998    0.99131
 46 O     0.24357    2.12998    0.99131
 47 O    -0.00000    0.32605    0.88961
 48 O    -0.00000    0.00525    2.24199
 49 Ti   -0.00000    0.02565   -3.62054
 50 Ti    0.00000   -0.00180    2.98933
 51 O    -2.48557   -0.00240   -0.94095
 52 O     2.48557   -0.00240   -0.94095
 53 O    -0.00000    0.01695    1.30141
 54 O    -0.00000    0.00051   -1.51122
 55 Ti   -0.00000    0.01414    1.94005
 56 Ti    0.00000   -0.19284   -1.57559
 57 O    -0.83408   -0.02676    0.12923
 58 O     0.83408   -0.02676    0.12923
 59 O    -0.00000    0.07172   -0.72232
 60 O     0.00000   -0.05332    0.25566
 61 Ti   -0.00000    0.01576   -0.53863
 62 Ti   -0.00000    0.10942   -0.62638
 63 O    -0.00298    0.02218    0.16320
 64 O     0.00298    0.02218    0.16320
 65 O     0.00000   -0.14112    0.61543
 66 O     0.00000   -0.35386    0.65426
 67 Ti   -0.00000    0.39857   -0.90063
 68 Ti   -0.00000    2.49917   -1.06616
 69 O    -0.47254   -1.50667    1.08001
 70 O     0.47254   -1.50667    1.08001
 71 O     0.00000   -0.63135    0.38893
 72 N     0.00000   -0.19594   -0.09363
 73 N    -0.00000    0.12991    0.13685
 74 O    -0.00000    0.22317    0.02362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.293922   24.998448    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258107   25.599369    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.264779   26.236504    ( 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  10:16:09  -3.49   +inf  -610.236723    3      1      
iter:   2  10:18:09  -4.12  -3.74  -610.231009    3      1      
iter:   3  10:20:12  -4.43  -3.80  -610.231714    2      1      
iter:   4  10:22:14  -4.66  -4.04  -610.231242    2      1      
iter:   5  10:24:12  -4.90  -4.08  -610.231404    3      1      
iter:   6  10:26:11  -4.07  -4.20  -610.229438    3      1      
iter:   7  10:28:06  -4.88  -4.34  -610.229973    2      1      
iter:   8  10:30:05  -4.32  -4.42  -610.230042    3      1      
iter:   9  10:32:05  -4.28  -4.24  -610.229952    3      1      
iter:  10  10:34:06  -4.97  -4.55  -610.229910    2      1      
iter:  11  10:36:07  -4.96  -4.59  -610.229675    3      1      
iter:  12  10:38:06  -4.74  -4.62  -610.229806    2      1      
iter:  13  10:40:02  -6.08  -4.62  -610.229824    2      1      
iter:  14  10:41:59  -6.05  -4.83  -610.229836    2      1      
iter:  15  10:44:00  -6.31  -4.91  -610.229809    2      1      
iter:  16  10:46:00  -6.17  -4.98  -610.229850    2      1      
iter:  17  10:48:00  -6.45  -5.09  -610.229848    2      1      
iter:  18  10:49:59  -7.19  -5.25  -610.229864    2      1      
iter:  19  10:51:54  -6.86  -5.35  -610.229863    2      1      
iter:  20  10:53:39  -7.74  -5.42  -610.229868    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287495, -64.873716, 1.041734) |e|*Ang

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

Kinetic:       +655.978499
Potential:     -808.798904
External:        +0.000000
XC:            -488.065647
Entropy (-ST):   -0.387597
Local:          +30.849982
--------------------------
Free energy:   -610.423667
Extrapolated:  -610.229868

Fermi level: -5.57837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97743    0.21819
  0   297     -5.55660    0.09907
  0   298     -5.44695    0.04707
  0   299     -5.43318    0.04216

  1   296     -6.00508    0.43830
  1   297     -5.61380    0.26118
  1   298     -5.44081    0.08965
  1   299     -5.43996    0.08904



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25754
  1 Ti    0.00000   -0.04956   -3.65453
  2 Ti    0.00000   -0.00357    2.98395
  3 O    -2.48369    0.00352   -0.94022
  4 O     2.48369    0.00352   -0.94022
  5 O    -0.00000    0.00222    1.45128
  6 O    -0.00000    0.01297   -1.51139
  7 Ti   -0.00000    0.02169    1.96165
  8 Ti   -0.00000    0.00066   -1.44696
  9 O    -0.84906    0.06540    0.17779
 10 O     0.84906    0.06540    0.17779
 11 O     0.00000   -0.01210   -0.83871
 12 O     0.00000   -0.08072    0.12072
 13 Ti   -0.00000    0.45523   -0.00846
 14 Ti   -0.00000    0.05246   -0.60425
 15 O    -0.03941   -0.10242    0.06051
 16 O     0.03941   -0.10242    0.06051
 17 O     0.00000   -0.07712   -1.30255
 18 O    -0.00000    0.03949    0.72513
 19 Ti   -0.00000    0.25262   -0.77512
 20 Ru    0.00000   -1.03780    0.07588
 21 O     0.38327   -0.83959    0.14873
 22 O    -0.38327   -0.83959    0.14873
 23 O    -0.00000    0.29501    0.21961
 24 O     0.00000   -0.01038    2.24748
 25 Ti   -0.00000    0.02279   -3.66999
 26 Ti   -0.00000    0.00542    2.98438
 27 O    -2.48111   -0.00088   -0.93863
 28 O     2.48111   -0.00088   -0.93863
 29 O     0.00000   -0.00944    1.37663
 30 O     0.00000   -0.00868   -1.50612
 31 Ti    0.00000   -0.03622    1.96715
 32 Ti   -0.00000    0.18516   -1.68894
 33 O    -0.90235   -0.00993    0.22923
 34 O     0.90235   -0.00993    0.22923
 35 O     0.00000   -0.00664   -0.72746
 36 O    -0.00000    0.03451    0.23397
 37 Ti    0.00000   -0.44202    0.02920
 38 Ti    0.00000   -0.10331   -0.60743
 39 O    -0.10131    0.09133    0.04591
 40 O     0.10131    0.09133    0.04591
 41 O    -0.00000    0.14182    0.45285
 42 O    -0.00000    0.11683    0.58686
 43 Ti    0.00000   -0.53513   -0.92027
 44 Ti    0.00000   -0.80493   -2.82717
 45 O    -0.24363    2.13009    0.99128
 46 O     0.24363    2.13009    0.99128
 47 O    -0.00000    0.32580    0.88917
 48 O    -0.00000    0.00525    2.24227
 49 Ti   -0.00000    0.02565   -3.62037
 50 Ti    0.00000   -0.00179    2.98949
 51 O    -2.48544   -0.00240   -0.94082
 52 O     2.48544   -0.00240   -0.94082
 53 O    -0.00000    0.01695    1.30113
 54 O    -0.00000    0.00052   -1.51126
 55 Ti   -0.00000    0.01414    1.93975
 56 Ti    0.00000   -0.19283   -1.57584
 57 O    -0.83411   -0.02676    0.12909
 58 O     0.83411   -0.02676    0.12909
 59 O    -0.00000    0.07172   -0.72251
 60 O     0.00000   -0.05329    0.25549
 61 Ti   -0.00000    0.01576   -0.53859
 62 Ti   -0.00000    0.10940   -0.62635
 63 O    -0.00299    0.02217    0.16313
 64 O     0.00299    0.02217    0.16313
 65 O     0.00000   -0.14110    0.61515
 66 O     0.00000   -0.35380    0.65394
 67 Ti   -0.00000    0.39871   -0.90047
 68 Ti   -0.00000    2.49910   -1.06564
 69 O    -0.47260   -1.50680    1.07975
 70 O     0.47260   -1.50680    1.07975
 71 O     0.00000   -0.63146    0.38812
 72 N     0.00000   -0.27340   -0.13448
 73 N    -0.00000    0.09074    0.12076
 74 O    -0.00000    0.32787    0.08828

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.293475   24.996070    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.257871   25.600076    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.265863   26.239673    ( 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  11:04:12  -3.81   +inf  -610.222652    3      1      
iter:   2  11:06:09  -4.37  -3.48  -610.236137    3      1      
iter:   3  11:08:06  -4.80  -3.56  -610.231287    3      1      
iter:   4  11:10:00  -5.11  -3.86  -610.231290    3      1      
iter:   5  11:12:00  -4.66  -3.95  -610.230750    3      1      
iter:   6  11:13:57  -4.67  -4.21  -610.230630    3      1      
iter:   7  11:15:57  -4.48  -4.38  -610.230771    3      1      
iter:   8  11:17:53  -5.18  -4.43  -610.230629    2      1      
iter:   9  11:19:50  -5.50  -4.48  -610.230628    2      1      
iter:  10  11:21:48  -4.99  -4.51  -610.230639    3      1      
iter:  11  11:23:45  -5.72  -4.34  -610.230750    3      1      
iter:  12  11:25:39  -5.12  -4.39  -610.230714    3      1      
iter:  13  11:27:33  -5.80  -4.32  -610.230812    2      1      
iter:  14  11:29:30  -5.99  -4.29  -610.230682    3      1      
iter:  15  11:31:27  -5.62  -4.44  -610.230688    2      1      
iter:  16  11:33:26  -5.09  -4.45  -610.230730    3      1      
iter:  17  11:35:11  -5.26  -4.61  -610.230649    3      1      
iter:  18  11:36:44  -6.17  -4.62  -610.230646    2      1      
iter:  19  11:38:19  -4.78  -4.65  -610.230646    2      1      
iter:  20  11:39:51  -5.30  -4.63  -610.230639    3      1      
iter:  21  11:41:25  -5.83  -4.84  -610.230593    2      1      
iter:  22  11:42:57  -6.09  -4.88  -610.230627    2      1      
iter:  23  11:44:30  -6.06  -4.89  -610.230598    2      1      
iter:  24  11:46:05  -6.60  -5.04  -610.230601    3      1      
iter:  25  11:47:37  -6.20  -5.14  -610.230605    2      1      
iter:  26  11:49:09  -6.71  -5.23  -610.230609    2      1      
iter:  27  11:50:41  -7.34  -5.21  -610.230613    2      1      
iter:  28  11:52:06  -6.43  -5.39  -610.230616    2      1      
iter:  29  11:53:39  -7.36  -5.50  -610.230605    2      1      
iter:  30  11:55:01  -7.75  -5.64  -610.230617    2      1      

Converged after 30 iterations.

Dipole moment: (-53.287464, -64.883777, 1.041286) |e|*Ang

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

Kinetic:       +655.519354
Potential:     -808.450964
External:        +0.000000
XC:            -487.953349
Entropy (-ST):   -0.387613
Local:          +30.848149
--------------------------
Free energy:   -610.424424
Extrapolated:  -610.230617

Fermi level: -5.57890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97790    0.21819
  0   297     -5.55715    0.09908
  0   298     -5.44745    0.04705
  0   299     -5.43372    0.04216

  1   296     -6.00555    0.43829
  1   297     -5.61432    0.26118
  1   298     -5.44131    0.08963
  1   299     -5.44053    0.08908



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25797
  1 Ti    0.00000   -0.04956   -3.65438
  2 Ti    0.00000   -0.00357    2.98409
  3 O    -2.48378    0.00352   -0.93999
  4 O     2.48378    0.00352   -0.93999
  5 O    -0.00000    0.00222    1.45152
  6 O    -0.00000    0.01298   -1.51133
  7 Ti   -0.00000    0.02168    1.96160
  8 Ti   -0.00000    0.00066   -1.44691
  9 O    -0.84902    0.06540    0.17784
 10 O     0.84902    0.06540    0.17784
 11 O     0.00000   -0.01211   -0.83889
 12 O     0.00000   -0.08073    0.12058
 13 Ti   -0.00000    0.45534   -0.00854
 14 Ti   -0.00000    0.05243   -0.60447
 15 O    -0.03935   -0.10244    0.06046
 16 O     0.03935   -0.10244    0.06046
 17 O     0.00000   -0.07717   -1.30205
 18 O    -0.00000    0.03937    0.72487
 19 Ti   -0.00000    0.25303   -0.77638
 20 Ru    0.00000   -1.03741    0.07479
 21 O     0.38348   -0.84001    0.14735
 22 O    -0.38348   -0.84001    0.14735
 23 O    -0.00000    0.29468    0.21764
 24 O     0.00000   -0.01039    2.24791
 25 Ti   -0.00000    0.02279   -3.66984
 26 Ti   -0.00000    0.00542    2.98453
 27 O    -2.48120   -0.00088   -0.93840
 28 O     2.48120   -0.00088   -0.93840
 29 O     0.00000   -0.00944    1.37687
 30 O     0.00000   -0.00868   -1.50607
 31 Ti    0.00000   -0.03621    1.96710
 32 Ti   -0.00000    0.18517   -1.68890
 33 O    -0.90232   -0.00993    0.22929
 34 O     0.90232   -0.00993    0.22929
 35 O     0.00000   -0.00664   -0.72762
 36 O    -0.00000    0.03453    0.23384
 37 Ti    0.00000   -0.44206    0.02918
 38 Ti    0.00000   -0.10329   -0.60763
 39 O    -0.10122    0.09136    0.04585
 40 O     0.10122    0.09136    0.04585
 41 O    -0.00000    0.14185    0.45261
 42 O    -0.00000    0.11686    0.58650
 43 Ti    0.00000   -0.53496   -0.92162
 44 Ti    0.00000   -0.80512   -2.82846
 45 O    -0.24353    2.13059    0.98891
 46 O     0.24353    2.13059    0.98891
 47 O    -0.00000    0.32624    0.88712
 48 O    -0.00000    0.00525    2.24270
 49 Ti   -0.00000    0.02565   -3.62023
 50 Ti    0.00000   -0.00180    2.98964
 51 O    -2.48553   -0.00240   -0.94059
 52 O     2.48553   -0.00240   -0.94059
 53 O    -0.00000    0.01695    1.30137
 54 O    -0.00000    0.00052   -1.51120
 55 Ti   -0.00000    0.01413    1.93970
 56 Ti    0.00000   -0.19284   -1.57579
 57 O    -0.83407   -0.02676    0.12915
 58 O     0.83407   -0.02676    0.12915
 59 O    -0.00000    0.07172   -0.72266
 60 O     0.00000   -0.05331    0.25536
 61 Ti   -0.00000    0.01570   -0.53868
 62 Ti   -0.00000    0.10944   -0.62656
 63 O    -0.00291    0.02217    0.16310
 64 O     0.00291    0.02217    0.16310
 65 O     0.00000   -0.14114    0.61525
 66 O     0.00000   -0.35379    0.65371
 67 Ti   -0.00000    0.39828   -0.90194
 68 Ti   -0.00000    2.49868   -1.06726
 69 O    -0.47269   -1.50708    1.07835
 70 O     0.47269   -1.50708    1.07835
 71 O     0.00000   -0.63160    0.38720
 72 N     0.00000   -0.10655   -0.03927
 73 N    -0.00000    0.07255    0.10191
 74 O    -0.00000    0.16823   -0.00323

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.293144   24.993968    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.257268   25.600387    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.267459   26.242011    ( 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  11:59:38  -3.83   +inf  -610.223626    3      1      
iter:   2  12:01:34  -4.37  -3.53  -610.235161    3      1      
iter:   3  12:03:32  -4.75  -3.60  -610.231116    2      1      
iter:   4  12:05:30  -5.06  -3.88  -610.231167    3      1      
iter:   5  12:07:27  -4.55  -3.97  -610.230655    3      1      
iter:   6  12:09:22  -4.64  -4.24  -610.230579    3      1      
iter:   7  12:11:19  -4.32  -4.38  -610.230774    3      1      
iter:   8  12:13:15  -5.03  -4.47  -610.230652    2      1      
iter:   9  12:15:15  -5.56  -4.50  -610.230605    3      1      
iter:  10  12:17:15  -4.83  -4.60  -610.230656    3      1      
iter:  11  12:19:15  -5.72  -4.36  -610.230667    3      1      
iter:  12  12:21:20  -6.26  -4.58  -610.230704    2      1      
iter:  13  12:23:14  -5.28  -4.54  -610.230800    3      1      
iter:  14  12:25:01  -5.58  -4.53  -610.230630    3      1      
iter:  15  12:26:48  -6.22  -4.65  -610.230633    2      1      
iter:  16  12:28:37  -6.33  -4.69  -610.230617    2      1      
iter:  17  12:30:22  -6.23  -4.83  -610.230610    3      1      
iter:  18  12:32:07  -6.33  -4.91  -610.230591    2      1      
iter:  19  12:33:48  -6.94  -4.99  -610.230611    2      1      
iter:  20  12:35:28  -7.20  -5.04  -610.230622    2      1      
iter:  21  12:37:09  -6.30  -5.03  -610.230618    3      1      
iter:  22  12:38:47  -7.12  -4.98  -610.230583    2      1      
iter:  23  12:40:23  -7.21  -5.00  -610.230583    2      1      
iter:  24  12:41:56  -6.44  -5.01  -610.230585    2      1      
iter:  25  12:43:30  -6.68  -5.03  -610.230625    2      1      
iter:  26  12:45:03  -6.02  -5.05  -610.230636    2      1      
iter:  27  12:46:32  -6.85  -5.07  -610.230584    2      1      
iter:  28  12:47:51  -6.79  -5.27  -610.230616    2      1      
iter:  29  12:49:06  -7.18  -5.40  -610.230612    2      1      
iter:  30  12:50:21  -7.77  -5.43  -610.230609    2      1      

Converged after 30 iterations.

Dipole moment: (-53.287468, -64.891660, 1.039953) |e|*Ang

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

Kinetic:       +655.077718
Potential:     -808.110693
External:        +0.000000
XC:            -487.850324
Entropy (-ST):   -0.387622
Local:          +30.846502
--------------------------
Free energy:   -610.424420
Extrapolated:  -610.230609

Fermi level: -5.58028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97921    0.21818
  0   297     -5.55856    0.09909
  0   298     -5.44885    0.04706
  0   299     -5.43507    0.04215

  1   296     -6.00686    0.43829
  1   297     -5.61572    0.26120
  1   298     -5.44271    0.08964
  1   299     -5.44189    0.08906



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25808
  1 Ti    0.00000   -0.04956   -3.65433
  2 Ti    0.00000   -0.00357    2.98389
  3 O    -2.48367    0.00352   -0.94003
  4 O     2.48367    0.00352   -0.94003
  5 O    -0.00000    0.00222    1.45144
  6 O    -0.00000    0.01298   -1.51123
  7 Ti   -0.00000    0.02169    1.96152
  8 Ti   -0.00000    0.00066   -1.44707
  9 O    -0.84903    0.06540    0.17784
 10 O     0.84903    0.06540    0.17784
 11 O     0.00000   -0.01211   -0.83878
 12 O     0.00000   -0.08072    0.12074
 13 Ti   -0.00000    0.45542   -0.00857
 14 Ti   -0.00000    0.05244   -0.60461
 15 O    -0.03937   -0.10244    0.06056
 16 O     0.03937   -0.10244    0.06056
 17 O     0.00000   -0.07731   -1.30230
 18 O    -0.00000    0.03928    0.72488
 19 Ti   -0.00000    0.25342   -0.77628
 20 Ru    0.00000   -1.03662    0.07537
 21 O     0.38356   -0.84023    0.14805
 22 O    -0.38356   -0.84023    0.14805
 23 O    -0.00000    0.29420    0.21823
 24 O     0.00000   -0.01038    2.24802
 25 Ti   -0.00000    0.02279   -3.66978
 26 Ti   -0.00000    0.00542    2.98432
 27 O    -2.48109   -0.00088   -0.93844
 28 O     2.48109   -0.00088   -0.93844
 29 O     0.00000   -0.00944    1.37679
 30 O     0.00000   -0.00868   -1.50597
 31 Ti    0.00000   -0.03622    1.96701
 32 Ti   -0.00000    0.18515   -1.68905
 33 O    -0.90233   -0.00993    0.22929
 34 O     0.90233   -0.00993    0.22929
 35 O     0.00000   -0.00665   -0.72751
 36 O    -0.00000    0.03455    0.23394
 37 Ti    0.00000   -0.44210    0.02913
 38 Ti    0.00000   -0.10330   -0.60776
 39 O    -0.10126    0.09132    0.04593
 40 O     0.10126    0.09132    0.04593
 41 O    -0.00000    0.14185    0.45266
 42 O    -0.00000    0.11694    0.58650
 43 Ti    0.00000   -0.53489   -0.92096
 44 Ti    0.00000   -0.80584   -2.82617
 45 O    -0.24350    2.13040    0.98929
 46 O     0.24350    2.13040    0.98929
 47 O    -0.00000    0.32640    0.88729
 48 O    -0.00000    0.00525    2.24281
 49 Ti   -0.00000    0.02565   -3.62018
 50 Ti    0.00000   -0.00180    2.98943
 51 O    -2.48542   -0.00240   -0.94063
 52 O     2.48542   -0.00240   -0.94063
 53 O    -0.00000    0.01695    1.30129
 54 O    -0.00000    0.00052   -1.51110
 55 Ti   -0.00000    0.01413    1.93961
 56 Ti    0.00000   -0.19283   -1.57595
 57 O    -0.83409   -0.02676    0.12915
 58 O     0.83409   -0.02676    0.12915
 59 O    -0.00000    0.07173   -0.72255
 60 O     0.00000   -0.05334    0.25548
 61 Ti   -0.00000    0.01564   -0.53878
 62 Ti   -0.00000    0.10945   -0.62674
 63 O    -0.00294    0.02219    0.16316
 64 O     0.00294    0.02219    0.16316
 65 O     0.00000   -0.14109    0.61533
 66 O     0.00000   -0.35378    0.65376
 67 Ti   -0.00000    0.39782   -0.90178
 68 Ti   -0.00000    2.49857   -1.06753
 69 O    -0.47261   -1.50680    1.07875
 70 O     0.47261   -1.50680    1.07875
 71 O     0.00000   -0.63137    0.38816
 72 N     0.00000   -0.00185    0.01286
 73 N    -0.00000    0.15594    0.14190
 74 O     0.00000   -0.01471   -0.11371

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.293494   24.992433    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.257688   25.600969    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.268067   26.241844    ( 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  12:55:02  -4.66   +inf  -610.227931    3      1      
iter:   2  12:56:59  -5.19  -4.03  -610.231331    3      1      
iter:   3  12:58:58  -5.53  -4.10  -610.230406    2      1      
iter:   4  13:00:55  -5.75  -4.40  -610.230640    2      1      
iter:   5  13:02:55  -5.56  -4.51  -610.230642    3      1      
iter:   6  13:04:54  -5.46  -4.70  -610.230620    3      1      
iter:   7  13:06:53  -5.70  -4.83  -610.230707    2      1      
iter:   8  13:08:52  -6.40  -4.92  -610.230677    2      1      
iter:   9  13:10:48  -6.69  -4.98  -610.230662    2      1      
iter:  10  13:12:44  -6.44  -5.10  -610.230696    3      1      
iter:  11  13:14:36  -7.04  -5.16  -610.230684    2      1      
iter:  12  13:16:27  -7.03  -5.17  -610.230659    2      1      
iter:  13  13:18:20  -7.82  -5.28  -610.230688    2      1      

Converged after 13 iterations.

Dipole moment: (-53.287491, -64.881326, 1.041095) |e|*Ang

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

Kinetic:       +654.923308
Potential:     -807.988179
External:        +0.000000
XC:            -487.819181
Entropy (-ST):   -0.387596
Local:          +30.847162
--------------------------
Free energy:   -610.424486
Extrapolated:  -610.230688

Fermi level: -5.57921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97821    0.21819
  0   297     -5.55749    0.09909
  0   298     -5.44780    0.04707
  0   299     -5.43396    0.04214

  1   296     -6.00585    0.43829
  1   297     -5.61465    0.26119
  1   298     -5.44166    0.08966
  1   299     -5.44079    0.08903



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25757
  1 Ti    0.00000   -0.04956   -3.65455
  2 Ti    0.00000   -0.00357    2.98352
  3 O    -2.48373    0.00352   -0.94001
  4 O     2.48373    0.00352   -0.94001
  5 O    -0.00000    0.00222    1.45170
  6 O    -0.00000    0.01298   -1.51111
  7 Ti   -0.00000    0.02170    1.96152
  8 Ti   -0.00000    0.00065   -1.44717
  9 O    -0.84905    0.06540    0.17788
 10 O     0.84905    0.06540    0.17788
 11 O     0.00000   -0.01211   -0.83883
 12 O     0.00000   -0.08074    0.12071
 13 Ti   -0.00000    0.45541   -0.00847
 14 Ti   -0.00000    0.05244   -0.60436
 15 O    -0.03932   -0.10245    0.06051
 16 O     0.03932   -0.10245    0.06051
 17 O     0.00000   -0.07725   -1.30244
 18 O    -0.00000    0.03933    0.72468
 19 Ti   -0.00000    0.25353   -0.77554
 20 Ru    0.00000   -1.03684    0.07759
 21 O     0.38349   -0.84030    0.14818
 22 O    -0.38349   -0.84030    0.14818
 23 O    -0.00000    0.29421    0.21940
 24 O     0.00000   -0.01038    2.24751
 25 Ti   -0.00000    0.02279   -3.67000
 26 Ti   -0.00000    0.00542    2.98395
 27 O    -2.48115   -0.00088   -0.93842
 28 O     2.48115   -0.00088   -0.93842
 29 O     0.00000   -0.00944    1.37706
 30 O     0.00000   -0.00868   -1.50585
 31 Ti    0.00000   -0.03623    1.96701
 32 Ti   -0.00000    0.18515   -1.68917
 33 O    -0.90235   -0.00992    0.22932
 34 O     0.90235   -0.00992    0.22932
 35 O     0.00000   -0.00664   -0.72758
 36 O    -0.00000    0.03454    0.23396
 37 Ti    0.00000   -0.44202    0.02930
 38 Ti    0.00000   -0.10331   -0.60748
 39 O    -0.10122    0.09135    0.04588
 40 O     0.10122    0.09135    0.04588
 41 O    -0.00000    0.14185    0.45275
 42 O    -0.00000    0.11695    0.58639
 43 Ti    0.00000   -0.53512   -0.92038
 44 Ti    0.00000   -0.80585   -2.82442
 45 O    -0.24349    2.13050    0.98959
 46 O     0.24349    2.13050    0.98959
 47 O    -0.00000    0.32630    0.88835
 48 O    -0.00000    0.00525    2.24230
 49 Ti   -0.00000    0.02565   -3.62039
 50 Ti    0.00000   -0.00180    2.98906
 51 O    -2.48548   -0.00240   -0.94061
 52 O     2.48548   -0.00240   -0.94061
 53 O    -0.00000    0.01694    1.30155
 54 O    -0.00000    0.00051   -1.51098
 55 Ti   -0.00000    0.01414    1.93959
 56 Ti    0.00000   -0.19281   -1.57606
 57 O    -0.83410   -0.02676    0.12917
 58 O     0.83410   -0.02676    0.12917
 59 O    -0.00000    0.07172   -0.72262
 60 O     0.00000   -0.05329    0.25551
 61 Ti   -0.00000    0.01556   -0.53847
 62 Ti   -0.00000    0.10945   -0.62646
 63 O    -0.00290    0.02219    0.16313
 64 O     0.00290    0.02219    0.16313
 65 O     0.00000   -0.14112    0.61519
 66 O     0.00000   -0.35382    0.65359
 67 Ti   -0.00000    0.39792   -0.90127
 68 Ti   -0.00000    2.49874   -1.06693
 69 O    -0.47272   -1.50683    1.07897
 70 O     0.47272   -1.50683    1.07897
 71 O     0.00000   -0.63131    0.38914
 72 N    -0.00000    0.10336    0.08033
 73 N    -0.00000    0.04631    0.05917
 74 O     0.00000   -0.00873   -0.10074

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.293877   24.990960    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.257240   25.600703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.270473   26.241122    ( 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  -4.09   +inf  -610.226786    3      1      
iter:   2  13:36:21  -4.59  -3.76  -610.232718    3      1      
iter:   3  13:38:23  -4.91  -3.81  -610.230416    2      1      
iter:   4  13:40:22  -5.17  -4.13  -610.230492    2      1      
iter:   5  13:42:23  -5.34  -4.17  -610.230287    3      1      
iter:   6  13:44:23  -4.38  -4.35  -610.230341    3      1      
iter:   7  13:46:26  -5.22  -4.60  -610.230514    2      1      
iter:   8  13:48:29  -5.71  -4.63  -610.230534    2      1      
iter:   9  13:50:32  -5.53  -4.72  -610.230499    3      1      
iter:  10  13:52:31  -5.57  -4.82  -610.230469    3      1      
iter:  11  13:54:33  -5.70  -4.84  -610.230467    2      1      
iter:  12  13:56:36  -6.73  -4.85  -610.230410    2      1      
iter:  13  13:58:37  -6.33  -4.98  -610.230466    2      1      
iter:  14  14:00:37  -6.90  -5.05  -610.230450    2      1      
iter:  15  14:02:38  -5.99  -5.18  -610.230460    2      1      
iter:  16  14:04:33  -6.73  -5.18  -610.230453    2      1      
iter:  17  14:06:26  -6.14  -5.30  -610.230460    2      1      
iter:  18  14:08:10  -6.96  -5.32  -610.230447    2      1      
iter:  19  14:09:52  -6.82  -5.50  -610.230461    2      1      
iter:  20  14:11:32  -8.02  -5.49  -610.230450    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287479, -64.870584, 1.038631) |e|*Ang

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

Kinetic:       +654.732925
Potential:     -807.844192
External:        +0.000000
XC:            -487.771961
Entropy (-ST):   -0.387632
Local:          +30.846593
--------------------------
Free energy:   -610.424266
Extrapolated:  -610.230450

Fermi level: -5.58144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98036    0.21818
  0   297     -5.55975    0.09911
  0   298     -5.45002    0.04706
  0   299     -5.43620    0.04214

  1   296     -6.00802    0.43829
  1   297     -5.61689    0.26119
  1   298     -5.44387    0.08964
  1   299     -5.44306    0.08906



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25795
  1 Ti    0.00000   -0.04956   -3.65446
  2 Ti    0.00000   -0.00357    2.98395
  3 O    -2.48377    0.00352   -0.93993
  4 O     2.48377    0.00352   -0.93993
  5 O    -0.00000    0.00222    1.45156
  6 O    -0.00000    0.01298   -1.51128
  7 Ti   -0.00000    0.02168    1.96147
  8 Ti   -0.00000    0.00066   -1.44710
  9 O    -0.84901    0.06540    0.17784
 10 O     0.84901    0.06540    0.17784
 11 O     0.00000   -0.01211   -0.83881
 12 O     0.00000   -0.08075    0.12064
 13 Ti   -0.00000    0.45544   -0.00857
 14 Ti   -0.00000    0.05243   -0.60452
 15 O    -0.03936   -0.10246    0.06054
 16 O     0.03936   -0.10246    0.06054
 17 O     0.00000   -0.07731   -1.30201
 18 O    -0.00000    0.03921    0.72506
 19 Ti   -0.00000    0.25381   -0.77666
 20 Ru    0.00000   -1.03607    0.07456
 21 O     0.38344   -0.84022    0.14826
 22 O    -0.38344   -0.84022    0.14826
 23 O    -0.00000    0.29389    0.21803
 24 O     0.00000   -0.01039    2.24789
 25 Ti   -0.00000    0.02279   -3.66992
 26 Ti   -0.00000    0.00542    2.98438
 27 O    -2.48118   -0.00088   -0.93834
 28 O     2.48118   -0.00088   -0.93834
 29 O     0.00000   -0.00944    1.37692
 30 O     0.00000   -0.00868   -1.50601
 31 Ti    0.00000   -0.03621    1.96696
 32 Ti   -0.00000    0.18517   -1.68908
 33 O    -0.90231   -0.00993    0.22928
 34 O     0.90231   -0.00993    0.22928
 35 O     0.00000   -0.00664   -0.72754
 36 O    -0.00000    0.03456    0.23391
 37 Ti    0.00000   -0.44211    0.02919
 38 Ti    0.00000   -0.10331   -0.60769
 39 O    -0.10123    0.09133    0.04590
 40 O     0.10123    0.09133    0.04590
 41 O    -0.00000    0.14188    0.45267
 42 O    -0.00000    0.11696    0.58666
 43 Ti    0.00000   -0.53491   -0.92100
 44 Ti    0.00000   -0.80646   -2.82704
 45 O    -0.24378    2.13021    0.98901
 46 O     0.24378    2.13021    0.98901
 47 O    -0.00000    0.32656    0.88704
 48 O    -0.00000    0.00525    2.24269
 49 Ti   -0.00000    0.02565   -3.62031
 50 Ti    0.00000   -0.00180    2.98949
 51 O    -2.48551   -0.00240   -0.94053
 52 O     2.48551   -0.00240   -0.94053
 53 O    -0.00000    0.01695    1.30142
 54 O    -0.00000    0.00051   -1.51115
 55 Ti   -0.00000    0.01413    1.93956
 56 Ti    0.00000   -0.19284   -1.57597
 57 O    -0.83407   -0.02676    0.12914
 58 O     0.83407   -0.02676    0.12914
 59 O    -0.00000    0.07173   -0.72256
 60 O     0.00000   -0.05333    0.25543
 61 Ti   -0.00000    0.01562   -0.53882
 62 Ti   -0.00000    0.10946   -0.62669
 63 O    -0.00288    0.02220    0.16314
 64 O     0.00288    0.02220    0.16314
 65 O     0.00000   -0.14115    0.61556
 66 O     0.00000   -0.35378    0.65398
 67 Ti   -0.00000    0.39742   -0.90213
 68 Ti   -0.00000    2.49862   -1.06835
 69 O    -0.47265   -1.50675    1.07854
 70 O     0.47265   -1.50675    1.07854
 71 O     0.00000   -0.63122    0.38846
 72 N    -0.00000    0.10267    0.07418
 73 N    -0.00000    0.18690    0.12122
 74 O     0.00000   -0.14382   -0.17588

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.294930   24.991295    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258557   25.601149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.270066   26.238794    ( 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  14:32:36  -3.99   +inf  -610.237669    3      1      
iter:   2  14:34:36  -4.52  -3.74  -610.231969    3      1      
iter:   3  14:36:34  -4.81  -3.80  -610.232745    2      1      
iter:   4  14:38:37  -5.08  -4.06  -610.232153    2      1      
iter:   5  14:40:39  -4.41  -4.11  -610.232280    3      1      
iter:   6  14:42:38  -4.74  -4.36  -610.231086    3      1      
iter:   7  14:44:36  -5.42  -4.41  -610.231015    3      1      
iter:   8  14:46:32  -5.68  -4.52  -610.231253    2      1      
iter:   9  14:48:28  -5.67  -4.68  -610.230919    3      1      
iter:  10  14:50:28  -5.30  -4.62  -610.230974    3      1      
iter:  11  14:52:27  -6.14  -4.65  -610.231055    2      1      
iter:  12  14:54:27  -5.63  -4.75  -610.231104    3      1      
iter:  13  14:56:32  -6.08  -4.91  -610.231002    2      1      
iter:  14  14:58:20  -5.85  -4.94  -610.231010    2      1      
iter:  15  15:00:02  -6.71  -4.94  -610.231055    2      1      
iter:  16  15:01:48  -6.94  -5.19  -610.231065    2      1      
iter:  17  15:03:35  -7.53  -5.32  -610.231025    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287479, -64.841499, 1.040919) |e|*Ang

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

Kinetic:       +654.953732
Potential:     -808.007410
External:        +0.000000
XC:            -487.832581
Entropy (-ST):   -0.387662
Local:          +30.849064
--------------------------
Free energy:   -610.424856
Extrapolated:  -610.231025

Fermi level: -5.57914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97810    0.21818
  0   297     -5.55742    0.09909
  0   298     -5.44768    0.04705
  0   299     -5.43400    0.04217

  1   296     -6.00576    0.43829
  1   297     -5.61456    0.26116
  1   298     -5.44152    0.08961
  1   299     -5.44087    0.08914



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25763
  1 Ti    0.00000   -0.04956   -3.65457
  2 Ti    0.00000   -0.00357    2.98397
  3 O    -2.48371    0.00352   -0.94034
  4 O     2.48371    0.00352   -0.94034
  5 O    -0.00000    0.00222    1.45129
  6 O    -0.00000    0.01298   -1.51134
  7 Ti   -0.00000    0.02171    1.96175
  8 Ti   -0.00000    0.00066   -1.44693
  9 O    -0.84905    0.06541    0.17788
 10 O     0.84905    0.06541    0.17788
 11 O     0.00000   -0.01210   -0.83855
 12 O     0.00000   -0.08074    0.12093
 13 Ti   -0.00000    0.45545   -0.00835
 14 Ti   -0.00000    0.05246   -0.60428
 15 O    -0.03941   -0.10239    0.06064
 16 O     0.03941   -0.10239    0.06064
 17 O     0.00000   -0.07724   -1.30155
 18 O    -0.00000    0.03940    0.72526
 19 Ti   -0.00000    0.25366   -0.77613
 20 Ru    0.00000   -1.03687    0.07319
 21 O     0.38325   -0.83959    0.14858
 22 O    -0.38325   -0.83959    0.14858
 23 O    -0.00000    0.29472    0.21785
 24 O     0.00000   -0.01038    2.24756
 25 Ti   -0.00000    0.02279   -3.67002
 26 Ti   -0.00000    0.00542    2.98440
 27 O    -2.48113   -0.00088   -0.93875
 28 O     2.48113   -0.00088   -0.93875
 29 O     0.00000   -0.00944    1.37664
 30 O     0.00000   -0.00868   -1.50608
 31 Ti    0.00000   -0.03624    1.96725
 32 Ti   -0.00000    0.18514   -1.68894
 33 O    -0.90235   -0.00994    0.22933
 34 O     0.90235   -0.00994    0.22933
 35 O     0.00000   -0.00664   -0.72729
 36 O    -0.00000    0.03445    0.23412
 37 Ti    0.00000   -0.44222    0.02936
 38 Ti    0.00000   -0.10339   -0.60751
 39 O    -0.10129    0.09128    0.04603
 40 O     0.10129    0.09128    0.04603
 41 O    -0.00000    0.14184    0.45257
 42 O    -0.00000    0.11688    0.58691
 43 Ti    0.00000   -0.53565   -0.92064
 44 Ti    0.00000   -0.80590   -2.83048
 45 O    -0.24384    2.12972    0.99081
 46 O     0.24384    2.12972    0.99081
 47 O    -0.00000    0.32636    0.88841
 48 O    -0.00000    0.00525    2.24235
 49 Ti   -0.00000    0.02565   -3.62042
 50 Ti    0.00000   -0.00180    2.98951
 51 O    -2.48545   -0.00240   -0.94095
 52 O     2.48545   -0.00240   -0.94095
 53 O    -0.00000    0.01695    1.30114
 54 O    -0.00000    0.00052   -1.51121
 55 Ti   -0.00000    0.01413    1.93982
 56 Ti    0.00000   -0.19281   -1.57584
 57 O    -0.83410   -0.02676    0.12918
 58 O     0.83410   -0.02676    0.12918
 59 O    -0.00000    0.07173   -0.72233
 60 O     0.00000   -0.05323    0.25562
 61 Ti   -0.00000    0.01568   -0.53865
 62 Ti   -0.00000    0.10949   -0.62651
 63 O    -0.00301    0.02218    0.16321
 64 O     0.00301    0.02218    0.16321
 65 O     0.00000   -0.14106    0.61543
 66 O     0.00000   -0.35386    0.65420
 67 Ti   -0.00000    0.39829   -0.90130
 68 Ti   -0.00000    2.49910   -1.06755
 69 O    -0.47246   -1.50662    1.07982
 70 O     0.47246   -1.50662    1.07982
 71 O     0.00000   -0.63168    0.38798
 72 N    -0.00000    0.12618    0.08788
 73 N     0.00000   -0.00532   -0.00943
 74 O    -0.00000    0.03541   -0.06356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.298280   24.992138    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.259298   25.601158    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.270731   26.236630    ( 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  15:24:18  -3.87   +inf  -610.245333    3      1      
iter:   2  15:26:18  -4.46  -3.50  -610.234433    3      1      
iter:   3  15:28:19  -4.89  -3.56  -610.234973    2      1      
iter:   4  15:30:20  -5.03  -3.87  -610.232283    2      1      
iter:   5  15:32:20  -4.69  -4.03  -610.233734    3      1      
iter:   6  15:34:23  -5.19  -4.18  -610.233607    2      1      
iter:   7  15:36:23  -4.86  -4.19  -610.231752    2      1      
iter:   8  15:38:27  -4.75  -4.23  -610.231306    3      1      
iter:   9  15:40:32  -5.02  -4.23  -610.231776    3      1      
iter:  10  15:42:35  -5.27  -4.21  -610.231536    2      1      
iter:  11  15:44:37  -5.68  -4.20  -610.231495    3      1      
iter:  12  15:46:35  -5.12  -4.19  -610.231394    3      1      
iter:  13  15:48:35  -5.32  -4.10  -610.231530    3      1      
iter:  14  15:50:34  -5.06  -4.30  -610.231480    3      1      
iter:  15  15:52:32  -5.75  -4.45  -610.231045    3      1      
iter:  16  15:54:37  -5.43  -4.51  -610.231098    2      1      
iter:  17  15:56:37  -5.62  -4.69  -610.231218    2      1      
iter:  18  15:58:36  -6.32  -4.74  -610.231175    2      1      
iter:  19  16:00:25  -6.24  -4.74  -610.231264    3      1      
iter:  20  16:02:13  -6.59  -4.71  -610.231299    2      1      
iter:  21  16:03:48  -6.21  -4.93  -610.231260    2      1      
iter:  22  16:05:26  -7.14  -5.08  -610.231242    2      1      
iter:  23  16:06:51  -7.15  -5.16  -610.231258    2      1      
iter:  24  16:08:05  -7.44  -5.22  -610.231228    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287502, -64.750040, 1.041067) |e|*Ang

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

Kinetic:       +655.429794
Potential:     -808.373045
External:        +0.000000
XC:            -487.941800
Entropy (-ST):   -0.387654
Local:          +30.847650
--------------------------
Free energy:   -610.425055
Extrapolated:  -610.231228

Fermi level: -5.57897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97794    0.21818
  0   297     -5.55723    0.09908
  0   298     -5.44752    0.04705
  0   299     -5.43381    0.04217

  1   296     -6.00558    0.43829
  1   297     -5.61439    0.26117
  1   298     -5.44136    0.08962
  1   299     -5.44066    0.08912



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25806
  1 Ti    0.00000   -0.04957   -3.65533
  2 Ti    0.00000   -0.00357    2.98444
  3 O    -2.48328    0.00351   -0.94004
  4 O     2.48328    0.00351   -0.94004
  5 O    -0.00000    0.00222    1.45077
  6 O    -0.00000    0.01298   -1.51142
  7 Ti   -0.00000    0.02166    1.96144
  8 Ti   -0.00000    0.00066   -1.44701
  9 O    -0.84912    0.06539    0.17771
 10 O     0.84912    0.06539    0.17771
 11 O     0.00000   -0.01210   -0.83862
 12 O     0.00000   -0.08073    0.12070
 13 Ti   -0.00000    0.45544   -0.00823
 14 Ti   -0.00000    0.05244   -0.60407
 15 O    -0.03948   -0.10242    0.06061
 16 O     0.03948   -0.10242    0.06061
 17 O     0.00000   -0.07722   -1.30183
 18 O    -0.00000    0.03945    0.72528
 19 Ti   -0.00000    0.25353   -0.77494
 20 Ru    0.00000   -1.03688    0.07305
 21 O     0.38310   -0.83917    0.14902
 22 O    -0.38310   -0.83917    0.14902
 23 O    -0.00000    0.29450    0.21911
 24 O     0.00000   -0.01038    2.24798
 25 Ti   -0.00000    0.02281   -3.67078
 26 Ti   -0.00000    0.00542    2.98488
 27 O    -2.48070   -0.00088   -0.93844
 28 O     2.48070   -0.00088   -0.93844
 29 O     0.00000   -0.00943    1.37612
 30 O     0.00000   -0.00868   -1.50615
 31 Ti    0.00000   -0.03619    1.96695
 32 Ti   -0.00000    0.18518   -1.68901
 33 O    -0.90242   -0.00993    0.22916
 34 O     0.90242   -0.00993    0.22916
 35 O     0.00000   -0.00664   -0.72735
 36 O    -0.00000    0.03455    0.23389
 37 Ti    0.00000   -0.44219    0.02951
 38 Ti    0.00000   -0.10337   -0.60742
 39 O    -0.10140    0.09131    0.04593
 40 O     0.10140    0.09131    0.04593
 41 O    -0.00000    0.14184    0.45271
 42 O    -0.00000    0.11688    0.58685
 43 Ti    0.00000   -0.53551   -0.91960
 44 Ti    0.00000   -0.80589   -2.82911
 45 O    -0.24412    2.12974    0.99112
 46 O     0.24412    2.12974    0.99112
 47 O    -0.00000    0.32610    0.88895
 48 O    -0.00000    0.00526    2.24276
 49 Ti   -0.00000    0.02565   -3.62117
 50 Ti    0.00000   -0.00180    2.98999
 51 O    -2.48502   -0.00240   -0.94063
 52 O     2.48502   -0.00240   -0.94063
 53 O    -0.00000    0.01695    1.30064
 54 O    -0.00000    0.00051   -1.51128
 55 Ti   -0.00000    0.01413    1.93956
 56 Ti    0.00000   -0.19286   -1.57589
 57 O    -0.83419   -0.02676    0.12902
 58 O     0.83419   -0.02676    0.12902
 59 O    -0.00000    0.07172   -0.72240
 60 O     0.00000   -0.05337    0.25542
 61 Ti   -0.00000    0.01570   -0.53849
 62 Ti   -0.00000    0.10946   -0.62633
 63 O    -0.00310    0.02220    0.16311
 64 O     0.00310    0.02220    0.16311
 65 O     0.00000   -0.14104    0.61536
 66 O     0.00000   -0.35385    0.65416
 67 Ti   -0.00000    0.39826   -0.90043
 68 Ti   -0.00000    2.49909   -1.06709
 69 O    -0.47253   -1.50695    1.07972
 70 O     0.47253   -1.50695    1.07972
 71 O     0.00000   -0.63136    0.38856
 72 N     0.00000   -0.12063   -0.04900
 73 N    -0.00000    0.16131    0.08274
 74 O    -0.00000    0.12180   -0.00894

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.300527   24.991401    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.261341   25.602451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.270582   26.236833    ( 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  16:12:45  -4.16   +inf  -610.234761    3      1      
iter:   2  16:14:44  -4.75  -3.91  -610.230900    3      1      
iter:   3  16:16:47  -5.10  -3.95  -610.231815    2      1      
iter:   4  16:18:48  -5.38  -4.29  -610.231567    2      1      
iter:   5  16:20:48  -4.48  -4.34  -610.231566    3      1      
iter:   6  16:22:48  -5.22  -4.44  -610.231251    3      1      
iter:   7  16:24:51  -5.74  -4.52  -610.231146    2      1      
iter:   8  16:26:52  -6.23  -4.59  -610.231195    2      1      
iter:   9  16:28:57  -5.38  -4.70  -610.231332    3      1      
iter:  10  16:30:59  -5.64  -4.75  -610.231017    3      1      
iter:  11  16:33:02  -5.82  -4.91  -610.231116    2      1      
iter:  12  16:35:02  -6.47  -4.94  -610.231192    2      1      
iter:  13  16:36:55  -6.47  -5.11  -610.231188    2      1      
iter:  14  16:38:48  -6.09  -5.17  -610.231161    2      1      
iter:  15  16:40:31  -6.75  -5.20  -610.231175    2      1      
iter:  16  16:42:10  -6.68  -5.32  -610.231177    2      1      
iter:  17  16:43:48  -7.80  -5.42  -610.231160    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287475, -64.685656, 1.044234) |e|*Ang

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

Kinetic:       +655.560210
Potential:     -808.473412
External:        +0.000000
XC:            -487.972014
Entropy (-ST):   -0.387620
Local:          +30.847866
--------------------------
Free energy:   -610.424970
Extrapolated:  -610.231160

Fermi level: -5.57600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97511    0.21819
  0   297     -5.55423    0.09907
  0   298     -5.44451    0.04704
  0   299     -5.43088    0.04218

  1   296     -6.00276    0.43830
  1   297     -5.61139    0.26115
  1   298     -5.43836    0.08960
  1   299     -5.43774    0.08916



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25774
  1 Ti    0.00000   -0.04957   -3.65421
  2 Ti    0.00000   -0.00357    2.98411
  3 O    -2.48369    0.00352   -0.94019
  4 O     2.48369    0.00352   -0.94019
  5 O    -0.00000    0.00222    1.45137
  6 O    -0.00000    0.01298   -1.51137
  7 Ti   -0.00000    0.02168    1.96167
  8 Ti   -0.00000    0.00067   -1.44695
  9 O    -0.84907    0.06540    0.17781
 10 O     0.84907    0.06540    0.17781
 11 O     0.00000   -0.01210   -0.83877
 12 O     0.00000   -0.08072    0.12070
 13 Ti   -0.00000    0.45527   -0.00840
 14 Ti   -0.00000    0.05241   -0.60422
 15 O    -0.03940   -0.10241    0.06055
 16 O     0.03940   -0.10241    0.06055
 17 O     0.00000   -0.07713   -1.30175
 18 O    -0.00000    0.03947    0.72483
 19 Ti   -0.00000    0.25317   -0.77539
 20 Ru    0.00000   -1.03830    0.07516
 21 O     0.38323   -0.83955    0.14781
 22 O    -0.38323   -0.83955    0.14781
 23 O    -0.00000    0.29512    0.21824
 24 O     0.00000   -0.01038    2.24768
 25 Ti   -0.00000    0.02279   -3.66967
 26 Ti   -0.00000    0.00542    2.98454
 27 O    -2.48111   -0.00088   -0.93860
 28 O     2.48111   -0.00088   -0.93860
 29 O     0.00000   -0.00944    1.37673
 30 O     0.00000   -0.00868   -1.50610
 31 Ti    0.00000   -0.03621    1.96717
 32 Ti   -0.00000    0.18517   -1.68891
 33 O    -0.90237   -0.00993    0.22926
 34 O     0.90237   -0.00993    0.22926
 35 O     0.00000   -0.00664   -0.72750
 36 O    -0.00000    0.03449    0.23390
 37 Ti    0.00000   -0.44209    0.02921
 38 Ti    0.00000   -0.10329   -0.60748
 39 O    -0.10129    0.09133    0.04593
 40 O     0.10129    0.09133    0.04593
 41 O    -0.00000    0.14184    0.45240
 42 O    -0.00000    0.11689    0.58653
 43 Ti    0.00000   -0.53585   -0.92079
 44 Ti    0.00000   -0.80514   -2.82922
 45 O    -0.24360    2.13009    0.99061
 46 O     0.24360    2.13009    0.99061
 47 O    -0.00000    0.32613    0.88870
 48 O    -0.00000    0.00525    2.24247
 49 Ti   -0.00000    0.02565   -3.62006
 50 Ti    0.00000   -0.00180    2.98965
 51 O    -2.48544   -0.00240   -0.94079
 52 O     2.48544   -0.00240   -0.94079
 53 O    -0.00000    0.01695    1.30122
 54 O    -0.00000    0.00051   -1.51124
 55 Ti   -0.00000    0.01413    1.93977
 56 Ti    0.00000   -0.19284   -1.57581
 57 O    -0.83412   -0.02676    0.12912
 58 O     0.83412   -0.02676    0.12912
 59 O    -0.00000    0.07172   -0.72255
 60 O     0.00000   -0.05329    0.25545
 61 Ti   -0.00000    0.01579   -0.53860
 62 Ti   -0.00000    0.10944   -0.62637
 63 O    -0.00301    0.02217    0.16315
 64 O     0.00301    0.02217    0.16315
 65 O     0.00000   -0.14110    0.61500
 66 O     0.00000   -0.35385    0.65377
 67 Ti   -0.00000    0.39902   -0.90112
 68 Ti   -0.00000    2.49936   -1.06635
 69 O    -0.47250   -1.50684    1.07951
 70 O     0.47250   -1.50684    1.07951
 71 O     0.00000   -0.63191    0.38768
 72 N     0.00000   -0.04344    0.00799
 73 N     0.00000   -0.07125   -0.06870
 74 O    -0.00000    0.27161    0.09249

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.311970   24.987665    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.267979   25.607105    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.272058   26.242469    ( 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  17:14:38  -3.09   +inf  -610.237324    3      1      
iter:   2  17:16:34  -3.72  -3.68  -610.231523    3      1      
iter:   3  17:18:29  -4.11  -3.76  -610.232094    2      1      
iter:   4  17:20:25  -4.42  -3.96  -610.231005    2      1      
iter:   5  17:22:19  -4.16  -4.05  -610.231463    3      1      
iter:   6  17:24:13  -4.16  -4.18  -610.229490    3      1      
iter:   7  17:26:07  -4.93  -4.20  -610.229852    2      1      
iter:   8  17:28:02  -5.18  -4.41  -610.230036    2      1      
iter:   9  17:29:57  -5.22  -4.57  -610.229981    3      1      
iter:  10  17:31:51  -5.60  -4.48  -610.230188    2      1      
iter:  11  17:33:45  -5.68  -4.61  -610.230156    2      1      
iter:  12  17:35:37  -6.09  -4.70  -610.230066    2      1      
iter:  13  17:37:30  -6.10  -4.84  -610.230042    2      1      
iter:  14  17:39:22  -6.73  -4.89  -610.230090    2      1      
iter:  15  17:41:07  -6.78  -5.10  -610.230049    2      1      
iter:  16  17:42:45  -6.97  -5.15  -610.230053    2      1      
iter:  17  17:44:20  -7.61  -5.18  -610.230042    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287461, -64.358953, 1.049344) |e|*Ang

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

Kinetic:       +655.872251
Potential:     -808.703569
External:        +0.000000
XC:            -488.049412
Entropy (-ST):   -0.387670
Local:          +30.844523
--------------------------
Free energy:   -610.423877
Extrapolated:  -610.230042

Fermi level: -5.57113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97032    0.21819
  0   297     -5.54927    0.09902
  0   298     -5.43950    0.04699
  0   299     -5.42625    0.04226

  1   296     -5.99798    0.43831
  1   297     -5.60645    0.26106
  1   298     -5.43337    0.08951
  1   299     -5.43314    0.08935



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25737
  1 Ti    0.00000   -0.04957   -3.65427
  2 Ti    0.00000   -0.00357    2.98444
  3 O    -2.48359    0.00352   -0.94040
  4 O     2.48359    0.00352   -0.94040
  5 O    -0.00000    0.00222    1.45093
  6 O    -0.00000    0.01298   -1.51162
  7 Ti   -0.00000    0.02170    1.96190
  8 Ti   -0.00000    0.00065   -1.44667
  9 O    -0.84910    0.06539    0.17779
 10 O     0.84910    0.06539    0.17779
 11 O     0.00000   -0.01210   -0.83868
 12 O     0.00000   -0.08077    0.12077
 13 Ti   -0.00000    0.45519   -0.00816
 14 Ti   -0.00000    0.05239   -0.60384
 15 O    -0.03940   -0.10237    0.06069
 16 O     0.03940   -0.10237    0.06069
 17 O     0.00000   -0.07700   -1.30018
 18 O    -0.00000    0.03959    0.72527
 19 Ti   -0.00000    0.25340   -0.77508
 20 Ru    0.00000   -1.04011    0.07400
 21 O     0.38301   -0.83907    0.14724
 22 O    -0.38301   -0.83907    0.14724
 23 O    -0.00000    0.29585    0.21790
 24 O     0.00000   -0.01038    2.24731
 25 Ti   -0.00000    0.02279   -3.66972
 26 Ti   -0.00000    0.00542    2.98487
 27 O    -2.48101   -0.00088   -0.93881
 28 O     2.48101   -0.00088   -0.93881
 29 O     0.00000   -0.00944    1.37629
 30 O     0.00000   -0.00867   -1.50635
 31 Ti    0.00000   -0.03624    1.96738
 32 Ti   -0.00000    0.18515   -1.68867
 33 O    -0.90240   -0.00992    0.22923
 34 O     0.90240   -0.00992    0.22923
 35 O     0.00000   -0.00664   -0.72741
 36 O    -0.00000    0.03444    0.23387
 37 Ti    0.00000   -0.44179    0.02963
 38 Ti    0.00000   -0.10329   -0.60720
 39 O    -0.10128    0.09126    0.04605
 40 O     0.10128    0.09126    0.04605
 41 O    -0.00000    0.14181    0.45232
 42 O    -0.00000    0.11685    0.58705
 43 Ti    0.00000   -0.53700   -0.92133
 44 Ti    0.00000   -0.80454   -2.83297
 45 O    -0.24349    2.12983    0.99154
 46 O     0.24349    2.12983    0.99154
 47 O    -0.00000    0.32598    0.89025
 48 O    -0.00000    0.00525    2.24210
 49 Ti   -0.00000    0.02564   -3.62011
 50 Ti    0.00000   -0.00180    2.98998
 51 O    -2.48533   -0.00240   -0.94100
 52 O     2.48533   -0.00240   -0.94100
 53 O    -0.00000    0.01695    1.30079
 54 O    -0.00000    0.00051   -1.51148
 55 Ti   -0.00000    0.01414    1.93996
 56 Ti    0.00000   -0.19281   -1.57556
 57 O    -0.83415   -0.02676    0.12909
 58 O     0.83415   -0.02676    0.12909
 59 O    -0.00000    0.07173   -0.72245
 60 O     0.00000   -0.05323    0.25543
 61 Ti   -0.00000    0.01558   -0.53805
 62 Ti   -0.00000    0.10944   -0.62608
 63 O    -0.00307    0.02218    0.16324
 64 O     0.00307    0.02218    0.16324
 65 O     0.00000   -0.14108    0.61517
 66 O     0.00000   -0.35391    0.65428
 67 Ti   -0.00000    0.40008   -0.90136
 68 Ti   -0.00000    2.50005   -1.06628
 69 O    -0.47232   -1.50681    1.08017
 70 O     0.47232   -1.50681    1.08017
 71 O     0.00000   -0.63246    0.38733
 72 N     0.00000   -0.03163    0.09447
 73 N     0.00000   -0.35630   -0.29155
 74 O    -0.00000    0.52624    0.27948

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.323760   24.983411    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.274765   25.611636    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.274106   26.250828    ( 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  18:12:54  -3.00   +inf  -610.231704    3      1      
iter:   2  18:14:50  -3.57  -3.91  -610.229034    3      1      
iter:   3  18:16:47  -3.92  -3.96  -610.229649    2      1      
iter:   4  18:18:46  -4.04  -4.13  -610.230333    2      1      
iter:   5  18:20:40  -4.06  -4.07  -610.227987    3      1      
iter:   6  18:22:33  -3.96  -4.31  -610.228731    3      1      
iter:   7  18:24:25  -4.34  -4.43  -610.228804    2      1      
iter:   8  18:26:18  -4.90  -4.54  -610.228684    2      1      
iter:   9  18:28:11  -5.06  -4.71  -610.229066    2      1      
iter:  10  18:30:03  -5.36  -4.75  -610.228889    2      1      
iter:  11  18:31:54  -5.68  -4.81  -610.228851    2      1      
iter:  12  18:33:47  -6.07  -4.88  -610.228759    2      1      
iter:  13  18:35:41  -5.88  -4.98  -610.228806    2      1      
iter:  14  18:37:34  -6.69  -5.21  -610.228806    2      1      
iter:  15  18:39:24  -6.88  -5.31  -610.228816    2      1      
iter:  16  18:41:10  -6.86  -5.25  -610.228767    2      1      
iter:  17  18:42:56  -7.04  -5.31  -610.228778    2      1      
iter:  18  18:44:43  -7.63  -5.39  -610.228777    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287480, -64.020322, 1.051445) |e|*Ang

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

Kinetic:       +655.994708
Potential:     -808.794728
External:        +0.000000
XC:            -488.077869
Entropy (-ST):   -0.387651
Local:          +30.842937
--------------------------
Free energy:   -610.422602
Extrapolated:  -610.228777

Fermi level: -5.56926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.96856    0.21820
  0   297     -5.54736    0.09899
  0   298     -5.43758    0.04697
  0   299     -5.42446    0.04229

  1   296     -5.99620    0.43831
  1   297     -5.60455    0.26103
  1   298     -5.43147    0.08948
  1   299     -5.43136    0.08941



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25744
  1 Ti    0.00000   -0.04958   -3.65453
  2 Ti    0.00000   -0.00357    2.98367
  3 O    -2.48372    0.00352   -0.94044
  4 O     2.48372    0.00352   -0.94044
  5 O    -0.00000    0.00222    1.45122
  6 O    -0.00000    0.01298   -1.51135
  7 Ti   -0.00000    0.02170    1.96177
  8 Ti   -0.00000    0.00064   -1.44695
  9 O    -0.84908    0.06541    0.17776
 10 O     0.84908    0.06541    0.17776
 11 O     0.00000   -0.01211   -0.83902
 12 O     0.00000   -0.08074    0.12048
 13 Ti   -0.00000    0.45495   -0.00804
 14 Ti   -0.00000    0.05229   -0.60333
 15 O    -0.03931   -0.10239    0.06054
 16 O     0.03931   -0.10239    0.06054
 17 O     0.00000   -0.07678   -1.30032
 18 O    -0.00000    0.03970    0.72428
 19 Ti   -0.00000    0.25356   -0.77319
 20 Ru    0.00000   -1.04256    0.07949
 21 O     0.38266   -0.83914    0.14595
 22 O    -0.38266   -0.83914    0.14595
 23 O    -0.00000    0.29632    0.21793
 24 O     0.00000   -0.01039    2.24739
 25 Ti   -0.00000    0.02280   -3.66998
 26 Ti   -0.00000    0.00542    2.98411
 27 O    -2.48114   -0.00088   -0.93885
 28 O     2.48114   -0.00088   -0.93885
 29 O     0.00000   -0.00944    1.37657
 30 O     0.00000   -0.00868   -1.50609
 31 Ti    0.00000   -0.03624    1.96723
 32 Ti   -0.00000    0.18516   -1.68893
 33 O    -0.90237   -0.00994    0.22919
 34 O     0.90237   -0.00994    0.22919
 35 O     0.00000   -0.00664   -0.72773
 36 O    -0.00000    0.03440    0.23360
 37 Ti    0.00000   -0.44156    0.02962
 38 Ti    0.00000   -0.10317   -0.60674
 39 O    -0.10118    0.09132    0.04589
 40 O     0.10118    0.09132    0.04589
 41 O    -0.00000    0.14179    0.45202
 42 O    -0.00000    0.11692    0.58623
 43 Ti    0.00000   -0.53794   -0.92086
 44 Ti    0.00000   -0.80417   -2.83082
 45 O    -0.24314    2.13041    0.99068
 46 O     0.24314    2.13041    0.99068
 47 O    -0.00000    0.32597    0.89065
 48 O    -0.00000    0.00525    2.24218
 49 Ti   -0.00000    0.02565   -3.62037
 50 Ti    0.00000   -0.00180    2.98922
 51 O    -2.48547   -0.00240   -0.94104
 52 O     2.48547   -0.00240   -0.94104
 53 O    -0.00000    0.01695    1.30106
 54 O    -0.00000    0.00051   -1.51122
 55 Ti   -0.00000    0.01415    1.93981
 56 Ti    0.00000   -0.19280   -1.57583
 57 O    -0.83412   -0.02676    0.12903
 58 O     0.83412   -0.02676    0.12903
 59 O    -0.00000    0.07173   -0.72280
 60 O     0.00000   -0.05320    0.25524
 61 Ti   -0.00000    0.01568   -0.53765
 62 Ti   -0.00000    0.10942   -0.62546
 63 O    -0.00301    0.02216    0.16317
 64 O     0.00301    0.02216    0.16317
 65 O     0.00000   -0.14112    0.61444
 66 O     0.00000   -0.35393    0.65344
 67 Ti   -0.00000    0.40083   -0.90106
 68 Ti   -0.00000    2.50094   -1.06451
 69 O    -0.47241   -1.50710    1.07969
 70 O     0.47241   -1.50710    1.07969
 71 O     0.00000   -0.63299    0.38752
 72 N     0.00000   -0.00510    0.09847
 73 N     0.00000   -0.53098   -0.44143
 74 O    -0.00000    0.62202    0.34975

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.335741   24.978107    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.281643   25.615869    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.275969   26.261016    ( 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  -2.92   +inf  -610.226066    3      1      
iter:   2  19:17:04  -3.49  -3.96  -610.228251    3      1      
iter:   3  19:19:06  -3.82  -3.98  -610.227609    2      1      
iter:   4  19:21:07  -3.76  -4.14  -610.228166    3      1      
iter:   5  19:23:08  -3.66  -4.03  -610.226856    3      1      
iter:   6  19:25:10  -4.31  -4.33  -610.227053    3      1      
iter:   7  19:27:12  -4.63  -4.46  -610.227095    2      1      
iter:   8  19:29:15  -4.74  -4.61  -610.227166    3      1      
iter:   9  19:31:15  -5.16  -4.46  -610.226974    2      1      
iter:  10  19:33:17  -4.82  -4.65  -610.227201    3      1      
iter:  11  19:35:12  -5.56  -4.70  -610.227072    2      1      
iter:  12  19:37:06  -5.64  -4.85  -610.227071    2      1      
iter:  13  19:39:03  -6.18  -4.89  -610.227057    2      1      
iter:  14  19:40:55  -5.05  -4.89  -610.227168    3      1      
iter:  15  19:42:42  -5.20  -4.63  -610.227069    3      1      
iter:  16  19:44:21  -4.69  -4.94  -610.227105    2      1      
iter:  17  19:45:57  -5.85  -5.02  -610.227037    2      1      
iter:  18  19:47:35  -5.67  -5.08  -610.227087    2      1      
iter:  19  19:49:11  -6.55  -5.06  -610.227055    2      1      
iter:  20  19:50:47  -5.66  -5.17  -610.227071    2      1      
iter:  21  19:52:26  -6.17  -5.20  -610.227064    2      1      
iter:  22  19:54:02  -6.08  -5.31  -610.227074    2      1      
iter:  23  19:55:39  -6.34  -5.40  -610.227072    2      1      
iter:  24  19:57:13  -7.35  -5.50  -610.227081    2      1      
iter:  25  19:58:49  -6.73  -5.61  -610.227069    2      1      
iter:  26  20:00:17  -7.61  -5.66  -610.227077    2      1      

Converged after 26 iterations.

Dipole moment: (-53.287468, -63.678998, 1.053501) |e|*Ang

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

Kinetic:       +655.938235
Potential:     -808.745206
External:        +0.000000
XC:            -488.068406
Entropy (-ST):   -0.387640
Local:          +30.842121
--------------------------
Free energy:   -610.420897
Extrapolated:  -610.227077

Fermi level: -5.56720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.96662    0.21820
  0   297     -5.54524    0.09896
  0   298     -5.43542    0.04693
  0   299     -5.42254    0.04234

  1   296     -5.99427    0.43832
  1   297     -5.60246    0.26099
  1   298     -5.42946    0.08952
  1   299     -5.42932    0.08942



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25761
  1 Ti    0.00000   -0.04956   -3.65392
  2 Ti    0.00000   -0.00357    2.98457
  3 O    -2.48373    0.00352   -0.94023
  4 O     2.48373    0.00352   -0.94023
  5 O    -0.00000    0.00222    1.45104
  6 O    -0.00000    0.01297   -1.51161
  7 Ti   -0.00000    0.02171    1.96189
  8 Ti   -0.00000    0.00067   -1.44672
  9 O    -0.84907    0.06540    0.17771
 10 O     0.84907    0.06540    0.17771
 11 O     0.00000   -0.01210   -0.83910
 12 O     0.00000   -0.08077    0.12037
 13 Ti   -0.00000    0.45482   -0.00840
 14 Ti   -0.00000    0.05243   -0.60349
 15 O    -0.03928   -0.10238    0.06044
 16 O     0.03928   -0.10238    0.06044
 17 O     0.00000   -0.07660   -1.29954
 18 O    -0.00000    0.03976    0.72428
 19 Ti   -0.00000    0.25426   -0.77309
 20 Ru    0.00000   -1.04361    0.07953
 21 O     0.38279   -0.83930    0.14446
 22 O    -0.38279   -0.83930    0.14446
 23 O    -0.00000    0.29672    0.21679
 24 O     0.00000   -0.01039    2.24755
 25 Ti   -0.00000    0.02280   -3.66936
 26 Ti   -0.00000    0.00542    2.98500
 27 O    -2.48115   -0.00088   -0.93864
 28 O     2.48115   -0.00088   -0.93864
 29 O     0.00000   -0.00944    1.37638
 30 O     0.00000   -0.00868   -1.50634
 31 Ti    0.00000   -0.03624    1.96739
 32 Ti   -0.00000    0.18515   -1.68865
 33 O    -0.90237   -0.00994    0.22916
 34 O     0.90237   -0.00994    0.22916
 35 O     0.00000   -0.00664   -0.72781
 36 O    -0.00000    0.03442    0.23343
 37 Ti    0.00000   -0.44127    0.02938
 38 Ti    0.00000   -0.10321   -0.60694
 39 O    -0.10117    0.09130    0.04582
 40 O     0.10117    0.09130    0.04582
 41 O    -0.00000    0.14174    0.45181
 42 O    -0.00000    0.11697    0.58635
 43 Ti    0.00000   -0.53895   -0.92181
 44 Ti    0.00000   -0.80395   -2.83294
 45 O    -0.24291    2.13074    0.99011
 46 O     0.24291    2.13074    0.99011
 47 O    -0.00000    0.32622    0.89076
 48 O    -0.00000    0.00525    2.24234
 49 Ti   -0.00000    0.02564   -3.61976
 50 Ti    0.00000   -0.00180    2.99010
 51 O    -2.48548   -0.00240   -0.94083
 52 O     2.48548   -0.00240   -0.94083
 53 O    -0.00000    0.01695    1.30089
 54 O    -0.00000    0.00051   -1.51148
 55 Ti   -0.00000    0.01413    1.93998
 56 Ti    0.00000   -0.19283   -1.57560
 57 O    -0.83413   -0.02675    0.12903
 58 O     0.83413   -0.02675    0.12903
 59 O    -0.00000    0.07172   -0.72285
 60 O     0.00000   -0.05320    0.25508
 61 Ti   -0.00000    0.01552   -0.53793
 62 Ti   -0.00000    0.10931   -0.62585
 63 O    -0.00305    0.02217    0.16303
 64 O     0.00305    0.02217    0.16303
 65 O     0.00000   -0.14111    0.61449
 66 O     0.00000   -0.35403    0.65352
 67 Ti   -0.00000    0.40113   -0.90194
 68 Ti   -0.00000    2.50136   -1.06501
 69 O    -0.47234   -1.50719    1.07971
 70 O     0.47234   -1.50719    1.07971
 71 O     0.00000   -0.63358    0.38713
 72 N    -0.00000    0.08357    0.15969
 73 N     0.00000   -0.68714   -0.58770
 74 O    -0.00000    0.62021    0.37611

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.346635   24.973345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.287663   25.619353    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.278730   26.271248    ( 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  -2.95   +inf  -610.224061    3      1      
iter:   2  20:08:35  -3.49  -3.72  -610.229949    3      1      
iter:   3  20:10:31  -3.80  -3.75  -610.227894    2      1      
iter:   4  20:12:25  -3.53  -4.00  -610.228820    3      1      
iter:   5  20:14:19  -3.68  -3.85  -610.226878    3      1      
iter:   6  20:16:15  -3.80  -4.20  -610.226735    3      1      
iter:   7  20:18:12  -3.93  -4.28  -610.226762    2      1      
iter:   8  20:20:07  -4.38  -4.45  -610.227084    2      1      
iter:   9  20:22:02  -4.69  -4.48  -610.227089    2      1      
iter:  10  20:23:56  -4.98  -4.54  -610.226986    2      1      
iter:  11  20:25:50  -4.60  -4.62  -610.227092    3      1      
iter:  12  20:27:44  -5.23  -4.40  -610.227060    2      1      
iter:  13  20:29:38  -5.66  -4.46  -610.227010    2      1      
iter:  14  20:31:33  -5.07  -4.50  -610.227215    3      1      
iter:  15  20:33:28  -5.39  -4.35  -610.227034    3      1      
iter:  16  20:35:13  -4.89  -4.33  -610.227201    3      1      
iter:  17  20:36:58  -4.32  -4.53  -610.226947    3      1      
iter:  18  20:38:42  -5.44  -4.64  -610.226935    3      1      
iter:  19  20:40:26  -5.53  -4.81  -610.226934    2      1      
iter:  20  20:42:11  -5.69  -4.83  -610.226916    2      1      
iter:  21  20:43:57  -6.14  -5.05  -610.226912    2      1      
iter:  22  20:45:43  -6.57  -5.12  -610.226879    2      1      
iter:  23  20:47:29  -7.27  -5.21  -610.226907    2      1      
iter:  24  20:49:10  -6.64  -5.25  -610.226865    2      1      
iter:  25  20:50:49  -6.81  -5.34  -610.226879    2      1      
iter:  26  20:52:27  -7.45  -5.56  -610.226884    2      1      

Converged after 26 iterations.

Dipole moment: (-53.287464, -63.372083, 1.053147) |e|*Ang

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

Kinetic:       +655.763490
Potential:     -808.610970
External:        +0.000000
XC:            -488.027307
Entropy (-ST):   -0.387687
Local:          +30.841747
--------------------------
Free energy:   -610.420727
Extrapolated:  -610.226884

Fermi level: -5.56755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.96688    0.21820
  0   297     -5.54557    0.09895
  0   298     -5.43570    0.04690
  0   299     -5.42299    0.04237

  1   296     -5.99452    0.43831
  1   297     -5.60278    0.26096
  1   298     -5.42995    0.08962
  1   299     -5.42961    0.08938



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25724
  1 Ti    0.00000   -0.04957   -3.65482
  2 Ti    0.00000   -0.00357    2.98441
  3 O    -2.48386    0.00352   -0.94032
  4 O     2.48386    0.00352   -0.94032
  5 O    -0.00000    0.00221    1.45122
  6 O    -0.00000    0.01297   -1.51169
  7 Ti   -0.00000    0.02170    1.96226
  8 Ti   -0.00000    0.00067   -1.44620
  9 O    -0.84901    0.06540    0.17784
 10 O     0.84901    0.06540    0.17784
 11 O     0.00000   -0.01211   -0.83905
 12 O     0.00000   -0.08081    0.12038
 13 Ti   -0.00000    0.45488   -0.00826
 14 Ti   -0.00000    0.05240   -0.60348
 15 O    -0.03924   -0.10238    0.06039
 16 O     0.03924   -0.10238    0.06039
 17 O     0.00000   -0.07655   -1.29864
 18 O    -0.00000    0.03980    0.72445
 19 Ti   -0.00000    0.25495   -0.77316
 20 Ru    0.00000   -1.04419    0.07918
 21 O     0.38273   -0.83940    0.14337
 22 O    -0.38273   -0.83940    0.14337
 23 O    -0.00000    0.29671    0.21596
 24 O     0.00000   -0.01039    2.24718
 25 Ti   -0.00000    0.02281   -3.67027
 26 Ti   -0.00000    0.00542    2.98484
 27 O    -2.48128   -0.00088   -0.93872
 28 O     2.48128   -0.00088   -0.93872
 29 O     0.00000   -0.00945    1.37657
 30 O     0.00000   -0.00867   -1.50642
 31 Ti    0.00000   -0.03623    1.96775
 32 Ti   -0.00000    0.18515   -1.68817
 33 O    -0.90231   -0.00994    0.22927
 34 O     0.90231   -0.00994    0.22927
 35 O     0.00000   -0.00664   -0.72777
 36 O    -0.00000    0.03438    0.23346
 37 Ti    0.00000   -0.44128    0.02959
 38 Ti    0.00000   -0.10322   -0.60699
 39 O    -0.10112    0.09129    0.04578
 40 O     0.10112    0.09129    0.04578
 41 O    -0.00000    0.14177    0.45165
 42 O    -0.00000    0.11700    0.58661
 43 Ti    0.00000   -0.53947   -0.92210
 44 Ti    0.00000   -0.80424   -2.83499
 45 O    -0.24281    2.13094    0.98936
 46 O     0.24281    2.13094    0.98936
 47 O    -0.00000    0.32648    0.89086
 48 O    -0.00000    0.00525    2.24198
 49 Ti   -0.00000    0.02564   -3.62067
 50 Ti    0.00000   -0.00180    2.98995
 51 O    -2.48561   -0.00240   -0.94092
 52 O     2.48561   -0.00240   -0.94092
 53 O    -0.00000    0.01695    1.30108
 54 O    -0.00000    0.00051   -1.51155
 55 Ti   -0.00000    0.01413    1.94031
 56 Ti    0.00000   -0.19282   -1.57513
 57 O    -0.83406   -0.02675    0.12913
 58 O     0.83406   -0.02675    0.12913
 59 O    -0.00000    0.07173   -0.72279
 60 O     0.00000   -0.05312    0.25510
 61 Ti   -0.00000    0.01545   -0.53776
 62 Ti   -0.00000    0.10936   -0.62591
 63 O    -0.00302    0.02218    0.16301
 64 O     0.00302    0.02218    0.16301
 65 O     0.00000   -0.14115    0.61466
 66 O     0.00000   -0.35418    0.65382
 67 Ti   -0.00000    0.40105   -0.90259
 68 Ti   -0.00000    2.50162   -1.06612
 69 O    -0.47231   -1.50731    1.07939
 70 O     0.47231   -1.50731    1.07939
 71 O     0.00000   -0.63385    0.38713
 72 N    -0.00000    0.17519    0.21142
 73 N     0.00000   -0.66367   -0.58704
 74 O    -0.00000    0.53235    0.38031

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.349623   24.959186    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.289489   25.631743    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.282864   26.299979    ( 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  21:17:06  -2.13   +inf  -610.306337    4      1      
iter:   2  21:19:00  -2.28  -2.47  -610.539252    33     1      
iter:   3  21:20:54  -2.91  -2.61  -610.351394    4      1      
iter:   4  21:22:49  -3.34  -2.85  -610.323147    4      1      
iter:   5  21:24:46  -2.95  -2.92  -610.240946    32     1      
iter:   6  21:26:42  -2.73  -3.26  -610.214046    3      1      
iter:   7  21:28:36  -3.52  -3.34  -610.236698    4      1      
iter:   8  21:30:31  -3.13  -3.40  -610.218701    4      1      
iter:   9  21:32:25  -3.03  -3.65  -610.199584    3      1      
iter:  10  21:34:19  -3.62  -3.36  -610.207375    3      1      
iter:  11  21:36:14  -4.20  -3.49  -610.218069    4      1      
iter:  12  21:38:09  -4.57  -3.72  -610.217716    3      1      
iter:  13  21:40:05  -3.81  -3.77  -610.218388    3      1      
iter:  14  21:42:02  -4.32  -3.79  -610.211992    3      1      
iter:  15  21:43:58  -4.36  -3.88  -610.212200    3      1      
iter:  16  21:45:53  -4.46  -3.91  -610.213057    3      1      
iter:  17  21:47:42  -5.30  -4.00  -610.212473    3      1      
iter:  18  21:49:30  -5.07  -4.10  -610.212390    3      1      
iter:  19  21:51:18  -5.22  -4.23  -610.212623    3      1      
iter:  20  21:53:07  -5.01  -4.36  -610.212640    2      1      
iter:  21  21:54:54  -5.70  -4.40  -610.212602    2      1      
iter:  22  21:56:42  -5.94  -4.51  -610.212641    3      1      
iter:  23  21:58:23  -6.51  -4.61  -610.212648    2      1      
iter:  24  22:00:03  -6.45  -4.65  -610.212607    2      1      
iter:  25  22:01:43  -6.52  -4.67  -610.212611    3      1      
iter:  26  22:03:22  -6.55  -4.83  -610.212614    2      1      
iter:  27  22:04:59  -6.52  -4.96  -610.212620    2      1      
iter:  28  22:06:22  -6.95  -5.01  -610.212603    2      1      
iter:  29  22:07:37  -7.35  -5.16  -610.212635    2      1      
iter:  30  22:08:50  -7.21  -5.31  -610.212624    2      1      
iter:  31  22:10:04  -7.70  -5.47  -610.212627    2      1      

Converged after 31 iterations.

Dipole moment: (-53.287477, -63.274750, 1.050134) |e|*Ang

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

Kinetic:       +652.740065
Potential:     -806.260124
External:        +0.000000
XC:            -487.336175
Entropy (-ST):   -0.387732
Local:          +30.837473
--------------------------
Free energy:   -610.406493
Extrapolated:  -610.212627

Fermi level: -5.57056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.96977    0.21819
  0   297     -5.54864    0.09898
  0   298     -5.43860    0.04686
  0   299     -5.42604    0.04239

  1   296     -5.99741    0.43831
  1   297     -5.60577    0.26094
  1   298     -5.43312    0.08974
  1   299     -5.43252    0.08931



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25765
  1 Ti    0.00000   -0.04956   -3.65496
  2 Ti    0.00000   -0.00357    2.98402
  3 O    -2.48393    0.00352   -0.94043
  4 O     2.48393    0.00352   -0.94043
  5 O    -0.00000    0.00221    1.45157
  6 O    -0.00000    0.01297   -1.51130
  7 Ti   -0.00000    0.02171    1.96207
  8 Ti   -0.00000    0.00069   -1.44659
  9 O    -0.84909    0.06539    0.17804
 10 O     0.84909    0.06539    0.17804
 11 O     0.00000   -0.01211   -0.83879
 12 O     0.00000   -0.08085    0.12082
 13 Ti   -0.00000    0.45475   -0.00852
 14 Ti   -0.00000    0.05250   -0.60324
 15 O    -0.03914   -0.10242    0.06071
 16 O     0.03914   -0.10242    0.06071
 17 O     0.00000   -0.07669   -1.29796
 18 O    -0.00000    0.03963    0.72411
 19 Ti   -0.00000    0.25796   -0.77242
 20 Ru    0.00000   -1.04226    0.08261
 21 O     0.38261   -0.84022    0.14367
 22 O    -0.38261   -0.84022    0.14367
 23 O    -0.00000    0.29634    0.21308
 24 O     0.00000   -0.01039    2.24760
 25 Ti   -0.00000    0.02280   -3.67040
 26 Ti   -0.00000    0.00542    2.98444
 27 O    -2.48135   -0.00088   -0.93884
 28 O     2.48135   -0.00088   -0.93884
 29 O     0.00000   -0.00944    1.37690
 30 O     0.00000   -0.00867   -1.50602
 31 Ti    0.00000   -0.03622    1.96759
 32 Ti   -0.00000    0.18517   -1.68845
 33 O    -0.90239   -0.00993    0.22949
 34 O     0.90239   -0.00993    0.22949
 35 O     0.00000   -0.00662   -0.72747
 36 O    -0.00000    0.03439    0.23377
 37 Ti    0.00000   -0.44088    0.02945
 38 Ti    0.00000   -0.10320   -0.60677
 39 O    -0.10107    0.09124    0.04607
 40 O     0.10107    0.09124    0.04607
 41 O    -0.00000    0.14183    0.45141
 42 O    -0.00000    0.11743    0.58628
 43 Ti    0.00000   -0.54144   -0.92024
 44 Ti    0.00000   -0.80669   -2.83480
 45 O    -0.24279    2.13085    0.98970
 46 O     0.24279    2.13085    0.98970
 47 O    -0.00000    0.32759    0.89199
 48 O    -0.00000    0.00525    2.24240
 49 Ti   -0.00000    0.02563   -3.62079
 50 Ti    0.00000   -0.00180    2.98955
 51 O    -2.48569   -0.00240   -0.94103
 52 O     2.48569   -0.00240   -0.94103
 53 O    -0.00000    0.01695    1.30143
 54 O    -0.00000    0.00051   -1.51115
 55 Ti   -0.00000    0.01411    1.94018
 56 Ti    0.00000   -0.19287   -1.57546
 57 O    -0.83415   -0.02674    0.12937
 58 O     0.83415   -0.02674    0.12937
 59 O    -0.00000    0.07171   -0.72247
 60 O     0.00000   -0.05308    0.25557
 61 Ti   -0.00000    0.01515   -0.53789
 62 Ti   -0.00000    0.10921   -0.62598
 63 O    -0.00306    0.02227    0.16328
 64 O     0.00306    0.02227    0.16328
 65 O     0.00000   -0.14103    0.61494
 66 O     0.00000   -0.35438    0.65394
 67 Ti   -0.00000    0.40003   -0.90251
 68 Ti   -0.00000    2.50162   -1.06787
 69 O    -0.47232   -1.50674    1.08138
 70 O     0.47232   -1.50674    1.08138
 71 O     0.00000   -0.63468    0.38836
 72 N    -0.00000    1.34590    1.10261
 73 N     0.00000   -1.09990   -0.95811
 74 O     0.00000   -0.19183   -0.10203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.364023   24.961791    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.297623   25.627018    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.285487   26.298607    ( 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  22:14:32  -2.70   +inf  -610.283672    4      1      
iter:   2  22:16:25  -3.35  -3.07  -610.255787    3      1      
iter:   3  22:18:24  -3.74  -3.14  -610.250460    3      1      
iter:   4  22:20:22  -3.86  -3.35  -610.234285    3      1      
iter:   5  22:22:18  -3.81  -3.53  -610.241855    4      1      
iter:   6  22:24:14  -3.49  -3.53  -610.235265    3      1      
iter:   7  22:26:10  -4.04  -3.68  -610.224935    3      1      
iter:   8  22:28:06  -4.08  -3.88  -610.226238    3      1      
iter:   9  22:30:01  -4.22  -4.03  -610.226718    3      1      
iter:  10  22:31:56  -4.62  -4.10  -610.225825    3      1      
iter:  11  22:33:53  -5.16  -4.09  -610.226600    3      1      
iter:  12  22:35:47  -5.23  -4.20  -610.225870    3      1      
iter:  13  22:37:40  -5.50  -4.25  -610.225537    3      1      
iter:  14  22:39:33  -5.56  -4.33  -610.225769    3      1      
iter:  15  22:41:25  -6.11  -4.58  -610.225618    3      1      
iter:  16  22:43:11  -5.91  -4.60  -610.225373    2      1      
iter:  17  22:44:59  -6.08  -4.67  -610.225496    3      1      
iter:  18  22:46:48  -6.51  -4.81  -610.225523    2      1      
iter:  19  22:48:37  -6.45  -4.90  -610.225499    2      1      
iter:  20  22:50:26  -6.78  -5.02  -610.225517    2      1      
iter:  21  22:52:14  -7.10  -5.03  -610.225518    2      1      
iter:  22  22:54:02  -6.86  -5.03  -610.225506    2      1      
iter:  23  22:55:48  -7.31  -4.95  -610.225524    3      1      
iter:  24  22:57:30  -7.34  -5.24  -610.225538    2      1      
iter:  25  22:59:09  -7.16  -5.27  -610.225546    2      1      
iter:  26  23:00:27  -7.49  -5.30  -610.225523    2      1      

Converged after 26 iterations.

Dipole moment: (-53.287497, -62.886557, 1.048264) |e|*Ang

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

Kinetic:       +654.219848
Potential:     -807.413548
External:        +0.000000
XC:            -487.677025
Entropy (-ST):   -0.387775
Local:          +30.839090
--------------------------
Free energy:   -610.419410
Extrapolated:  -610.225523

Fermi level: -5.57232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97144    0.21819
  0   297     -5.55036    0.09896
  0   298     -5.44041    0.04688
  0   299     -5.42783    0.04240

  1   296     -5.99910    0.43830
  1   297     -5.60753    0.26094
  1   298     -5.43485    0.08972
  1   299     -5.43432    0.08934



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25685
  1 Ti    0.00000   -0.04955   -3.65434
  2 Ti    0.00000   -0.00357    2.98399
  3 O    -2.48369    0.00352   -0.94025
  4 O     2.48369    0.00352   -0.94025
  5 O    -0.00000    0.00221    1.45128
  6 O    -0.00000    0.01297   -1.51153
  7 Ti   -0.00000    0.02170    1.96169
  8 Ti   -0.00000    0.00066   -1.44686
  9 O    -0.84905    0.06539    0.17770
 10 O     0.84905    0.06539    0.17770
 11 O     0.00000   -0.01211   -0.83880
 12 O     0.00000   -0.08085    0.12062
 13 Ti   -0.00000    0.45466   -0.00837
 14 Ti   -0.00000    0.05248   -0.60311
 15 O    -0.03935   -0.10244    0.06069
 16 O     0.03935   -0.10244    0.06069
 17 O     0.00000   -0.07647   -1.29760
 18 O    -0.00000    0.03971    0.72471
 19 Ti   -0.00000    0.25725   -0.77175
 20 Ru    0.00000   -1.04346    0.08288
 21 O     0.38227   -0.83949    0.14557
 22 O    -0.38227   -0.83949    0.14557
 23 O    -0.00000    0.29605    0.21802
 24 O     0.00000   -0.01039    2.24679
 25 Ti   -0.00000    0.02278   -3.66980
 26 Ti   -0.00000    0.00541    2.98441
 27 O    -2.48111   -0.00088   -0.93866
 28 O     2.48111   -0.00088   -0.93866
 29 O     0.00000   -0.00944    1.37660
 30 O     0.00000   -0.00868   -1.50625
 31 Ti    0.00000   -0.03624    1.96720
 32 Ti   -0.00000    0.18518   -1.68876
 33 O    -0.90235   -0.00994    0.22914
 34 O     0.90235   -0.00994    0.22914
 35 O     0.00000   -0.00663   -0.72748
 36 O    -0.00000    0.03436    0.23372
 37 Ti    0.00000   -0.44083    0.02964
 38 Ti    0.00000   -0.10323   -0.60674
 39 O    -0.10129    0.09127    0.04605
 40 O     0.10129    0.09127    0.04605
 41 O    -0.00000    0.14179    0.45183
 42 O    -0.00000    0.11724    0.58690
 43 Ti    0.00000   -0.54108   -0.92009
 44 Ti    0.00000   -0.80613   -2.83280
 45 O    -0.24318    2.13018    0.99115
 46 O     0.24318    2.13018    0.99115
 47 O    -0.00000    0.32698    0.89370
 48 O    -0.00000    0.00525    2.24159
 49 Ti   -0.00000    0.02564   -3.62018
 50 Ti    0.00000   -0.00179    2.98953
 51 O    -2.48544   -0.00240   -0.94085
 52 O     2.48544   -0.00240   -0.94085
 53 O    -0.00000    0.01695    1.30112
 54 O    -0.00000    0.00052   -1.51139
 55 Ti   -0.00000    0.01414    1.93981
 56 Ti    0.00000   -0.19284   -1.57571
 57 O    -0.83410   -0.02674    0.12902
 58 O     0.83410   -0.02674    0.12902
 59 O    -0.00000    0.07173   -0.72249
 60 O     0.00000   -0.05307    0.25548
 61 Ti   -0.00000    0.01518   -0.53753
 62 Ti   -0.00000    0.10927   -0.62584
 63 O    -0.00320    0.02225    0.16325
 64 O     0.00320    0.02225    0.16325
 65 O     0.00000   -0.14105    0.61512
 66 O     0.00000   -0.35430    0.65429
 67 Ti   -0.00000    0.40030   -0.90208
 68 Ti   -0.00000    2.50260   -1.06683
 69 O    -0.47204   -1.50654    1.08128
 70 O     0.47204   -1.50654    1.08128
 71 O     0.00000   -0.63348    0.39116
 72 N    -0.00000    0.57589    0.55467
 73 N     0.00000   -0.53708   -0.49830
 74 O    -0.00000    0.05421    0.01188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.382461   24.970512    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.302621   25.617127    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.286908   26.296721    ( 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  23:04:53  -2.19   +inf  -610.374623    4      1      
iter:   2  23:06:49  -2.81  -2.81  -610.311502    4      1      
iter:   3  23:08:47  -3.19  -2.88  -610.291365    3      1      
iter:   4  23:10:44  -3.32  -3.06  -610.247409    3      1      
iter:   5  23:12:40  -3.17  -3.27  -610.248026    4      1      
iter:   6  23:14:34  -2.80  -3.29  -610.229065    3      1      
iter:   7  23:16:29  -3.51  -3.49  -610.219801    3      1      
iter:   8  23:18:23  -3.78  -3.64  -610.220783    3      1      
iter:   9  23:20:17  -3.83  -3.81  -610.218747    3      1      
iter:  10  23:22:13  -3.85  -3.80  -610.216628    3      1      
iter:  11  23:24:13  -4.02  -3.84  -610.217121    3      1      
iter:  12  23:26:13  -4.68  -3.88  -610.216947    2      1      
iter:  13  23:28:13  -4.92  -3.88  -610.217172    2      1      
iter:  14  23:30:12  -4.09  -3.93  -610.216962    3      1      
iter:  15  23:32:12  -4.78  -4.17  -610.216578    3      1      
iter:  16  23:34:06  -5.24  -4.20  -610.216437    2      1      
iter:  17  23:36:00  -4.66  -4.19  -610.216189    2      1      
iter:  18  23:37:52  -5.36  -4.18  -610.216313    2      1      
iter:  19  23:39:45  -5.23  -4.22  -610.216427    3      1      
iter:  20  23:41:37  -5.17  -4.50  -610.216286    2      1      
iter:  21  23:43:28  -5.14  -4.61  -610.216246    2      1      
iter:  22  23:45:12  -5.77  -4.63  -610.216320    2      1      
iter:  23  23:46:56  -6.78  -4.63  -610.216324    2      1      
iter:  24  23:48:45  -5.84  -4.64  -610.216262    2      1      
iter:  25  23:50:30  -5.33  -4.69  -610.216275    2      1      
iter:  26  23:52:18  -5.33  -4.69  -610.216337    2      1      
iter:  27  23:54:02  -5.97  -4.67  -610.216280    2      1      
iter:  28  23:55:47  -5.44  -4.92  -610.216248    2      1      
iter:  29  23:57:35  -6.06  -5.21  -610.216245    2      1      
iter:  30  23:59:15  -5.79  -5.17  -610.216258    2      1      
iter:  31  00:00:35  -6.84  -5.08  -610.216256    2      1      
iter:  32  00:01:55  -6.89  -5.19  -610.216265    2      1      
iter:  33  00:03:27  -7.49  -5.27  -610.216263    2      1      

Converged after 33 iterations.

Dipole moment: (-53.287532, -62.409048, 1.031803) |e|*Ang

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

Kinetic:       +657.145252
Potential:     -809.706552
External:        +0.000000
XC:            -488.307504
Entropy (-ST):   -0.387825
Local:          +30.846453
--------------------------
Free energy:   -610.410175
Extrapolated:  -610.216263

Fermi level: -5.58790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98653    0.21817
  0   297     -5.56598    0.09898
  0   298     -5.45618    0.04695
  0   299     -5.44322    0.04233

  1   296     -6.01418    0.43827
  1   297     -5.62326    0.26110
  1   298     -5.45008    0.08946
  1   299     -5.45006    0.08945



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25745
  1 Ti    0.00000   -0.04955   -3.65475
  2 Ti    0.00000   -0.00357    2.98360
  3 O    -2.48349    0.00352   -0.93999
  4 O     2.48349    0.00352   -0.93999
  5 O    -0.00000    0.00221    1.45142
  6 O    -0.00000    0.01297   -1.51119
  7 Ti   -0.00000    0.02170    1.96162
  8 Ti   -0.00000    0.00066   -1.44706
  9 O    -0.84907    0.06539    0.17785
 10 O     0.84907    0.06539    0.17785
 11 O     0.00000   -0.01210   -0.83846
 12 O     0.00000   -0.08080    0.12085
 13 Ti   -0.00000    0.45506   -0.00848
 14 Ti   -0.00000    0.05244   -0.60405
 15 O    -0.03944   -0.10242    0.06067
 16 O     0.03944   -0.10242    0.06067
 17 O     0.00000   -0.07669   -1.29926
 18 O    -0.00000    0.03961    0.72555
 19 Ti   -0.00000    0.25560   -0.77345
 20 Ru    0.00000   -1.04278    0.07911
 21 O     0.38298   -0.83970    0.14677
 22 O    -0.38298   -0.83970    0.14677
 23 O    -0.00000    0.29520    0.22099
 24 O     0.00000   -0.01038    2.24738
 25 Ti   -0.00000    0.02278   -3.67020
 26 Ti   -0.00000    0.00542    2.98403
 27 O    -2.48091   -0.00088   -0.93840
 28 O     2.48091   -0.00088   -0.93840
 29 O     0.00000   -0.00944    1.37676
 30 O     0.00000   -0.00868   -1.50591
 31 Ti    0.00000   -0.03623    1.96712
 32 Ti   -0.00000    0.18516   -1.68904
 33 O    -0.90236   -0.00993    0.22929
 34 O     0.90236   -0.00993    0.22929
 35 O     0.00000   -0.00663   -0.72715
 36 O    -0.00000    0.03446    0.23401
 37 Ti    0.00000   -0.44157    0.02938
 38 Ti    0.00000   -0.10330   -0.60761
 39 O    -0.10136    0.09126    0.04603
 40 O     0.10136    0.09126    0.04603
 41 O    -0.00000    0.14176    0.45230
 42 O    -0.00000    0.11705    0.58757
 43 Ti    0.00000   -0.53827   -0.92012
 44 Ti    0.00000   -0.80524   -2.83072
 45 O    -0.24329    2.13008    0.99185
 46 O     0.24329    2.13008    0.99185
 47 O    -0.00000    0.32651    0.89216
 48 O    -0.00000    0.00525    2.24217
 49 Ti   -0.00000    0.02565   -3.62059
 50 Ti    0.00000   -0.00180    2.98914
 51 O    -2.48524   -0.00240   -0.94059
 52 O     2.48524   -0.00240   -0.94059
 53 O    -0.00000    0.01695    1.30128
 54 O    -0.00000    0.00051   -1.51105
 55 Ti   -0.00000    0.01413    1.93971
 56 Ti    0.00000   -0.19283   -1.57596
 57 O    -0.83411   -0.02675    0.12915
 58 O     0.83411   -0.02675    0.12915
 59 O    -0.00000    0.07173   -0.72218
 60 O     0.00000   -0.05317    0.25567
 61 Ti   -0.00000    0.01543   -0.53826
 62 Ti   -0.00000    0.10941   -0.62657
 63 O    -0.00318    0.02223    0.16320
 64 O     0.00318    0.02223    0.16320
 65 O     0.00000   -0.14109    0.61534
 66 O     0.00000   -0.35423    0.65490
 67 Ti   -0.00000    0.39884   -0.90168
 68 Ti   -0.00000    2.50232   -1.06682
 69 O    -0.47196   -1.50650    1.08100
 70 O     0.47196   -1.50650    1.08100
 71 O     0.00000   -0.63214    0.39223
 72 N     0.00000   -1.39560   -0.91146
 73 N    -0.00000    1.35364    1.03182
 74 O    -0.00000    0.09730   -0.03506

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.370294   24.961034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.304048   25.626694    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.287768   26.303428    ( 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  00:08:04  -2.26   +inf  -610.297753    4      1      
iter:   2  00:10:05  -2.39  -2.51  -610.495192    34     1      
iter:   3  00:12:04  -3.01  -2.65  -610.349292    4      1      
iter:   4  00:14:02  -3.42  -2.87  -610.327714    4      1      
iter:   5  00:16:01  -3.03  -2.93  -610.248360    33     1      
iter:   6  00:18:00  -2.82  -3.26  -610.229797    3      1      
iter:   7  00:19:57  -3.15  -3.28  -610.251660    4      1      
iter:   8  00:21:54  -2.99  -3.24  -610.233606    4      1      
iter:   9  00:23:51  -3.44  -3.56  -610.222894    3      1      
iter:  10  00:25:49  -3.81  -3.54  -610.220110    3      1      
iter:  11  00:27:46  -3.73  -3.50  -610.234177    3      1      
iter:  12  00:29:43  -3.97  -3.67  -610.221622    4      1      
iter:  13  00:31:40  -3.94  -3.73  -610.224570    3      1      
iter:  14  00:33:38  -4.60  -3.82  -610.225032    2      1      
iter:  15  00:35:33  -5.14  -3.85  -610.225904    3      1      
iter:  16  00:37:29  -4.86  -3.87  -610.225318    3      1      
iter:  17  00:39:20  -4.83  -3.92  -610.225450    3      1      
iter:  18  00:41:07  -5.30  -4.05  -610.225553    3      1      
iter:  19  00:42:54  -5.05  -4.16  -610.225950    2      1      
iter:  20  00:44:45  -5.73  -4.28  -610.225694    2      1      
iter:  21  00:46:34  -4.78  -4.35  -610.225597    3      1      
iter:  22  00:48:22  -5.52  -4.41  -610.225577    2      1      
iter:  23  00:50:04  -5.51  -4.51  -610.225568    2      1      
iter:  24  00:51:47  -6.29  -4.57  -610.225525    2      1      
iter:  25  00:53:27  -5.57  -4.64  -610.225584    2      1      
iter:  26  00:55:00  -6.16  -4.72  -610.225439    2      1      
iter:  27  00:56:22  -6.64  -4.83  -610.225512    2      1      
iter:  28  00:57:39  -6.82  -4.99  -610.225509    2      1      
iter:  29  00:59:07  -7.14  -5.03  -610.225510    2      1      
iter:  30  01:00:39  -7.15  -5.19  -610.225510    2      1      
iter:  31  01:02:09  -7.56  -5.31  -610.225513    2      1      

Converged after 31 iterations.

Dipole moment: (-53.287448, -62.713664, 1.047862) |e|*Ang

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

Kinetic:       +654.244677
Potential:     -807.439374
External:        +0.000000
XC:            -487.676660
Entropy (-ST):   -0.387774
Local:          +30.839731
--------------------------
Free energy:   -610.419400
Extrapolated:  -610.225513

Fermi level: -5.57272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97180    0.21819
  0   297     -5.55074    0.09895
  0   298     -5.44073    0.04685
  0   299     -5.42833    0.04243

  1   296     -5.99945    0.43830
  1   297     -5.60793    0.26095
  1   298     -5.43532    0.08977
  1   299     -5.43466    0.08930



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25793
  1 Ti    0.00000   -0.04957   -3.65436
  2 Ti    0.00000   -0.00357    2.98423
  3 O    -2.48382    0.00352   -0.94024
  4 O     2.48382    0.00352   -0.94024
  5 O    -0.00000    0.00221    1.45144
  6 O    -0.00000    0.01297   -1.51141
  7 Ti   -0.00000    0.02168    1.96183
  8 Ti   -0.00000    0.00067   -1.44660
  9 O    -0.84904    0.06537    0.17787
 10 O     0.84904    0.06537    0.17787
 11 O     0.00000   -0.01211   -0.83890
 12 O     0.00000   -0.08085    0.12071
 13 Ti   -0.00000    0.45470   -0.00863
 14 Ti   -0.00000    0.05247   -0.60347
 15 O    -0.03918   -0.10243    0.06065
 16 O     0.03918   -0.10243    0.06065
 17 O     0.00000   -0.07655   -1.29786
 18 O    -0.00000    0.03974    0.72437
 19 Ti   -0.00000    0.25728   -0.77281
 20 Ru    0.00000   -1.04438    0.08231
 21 O     0.38266   -0.84015    0.14293
 22 O    -0.38266   -0.84015    0.14293
 23 O    -0.00000    0.29686    0.21305
 24 O     0.00000   -0.01039    2.24789
 25 Ti   -0.00000    0.02281   -3.66980
 26 Ti   -0.00000    0.00542    2.98467
 27 O    -2.48124   -0.00088   -0.93865
 28 O     2.48124   -0.00088   -0.93865
 29 O     0.00000   -0.00943    1.37681
 30 O     0.00000   -0.00866   -1.50613
 31 Ti    0.00000   -0.03620    1.96733
 32 Ti   -0.00000    0.18518   -1.68847
 33 O    -0.90233   -0.00992    0.22931
 34 O     0.90233   -0.00992    0.22931
 35 O     0.00000   -0.00663   -0.72757
 36 O    -0.00000    0.03440    0.23366
 37 Ti    0.00000   -0.44092    0.02928
 38 Ti    0.00000   -0.10315   -0.60701
 39 O    -0.10110    0.09126    0.04602
 40 O     0.10110    0.09126    0.04602
 41 O    -0.00000    0.14181    0.45138
 42 O    -0.00000    0.11734    0.58650
 43 Ti    0.00000   -0.54128   -0.92118
 44 Ti    0.00000   -0.80518   -2.83605
 45 O    -0.24253    2.13103    0.99003
 46 O     0.24253    2.13103    0.99003
 47 O    -0.00000    0.32733    0.89180
 48 O    -0.00000    0.00525    2.24268
 49 Ti   -0.00000    0.02563   -3.62019
 50 Ti    0.00000   -0.00180    2.98978
 51 O    -2.48557   -0.00240   -0.94084
 52 O     2.48557   -0.00240   -0.94084
 53 O    -0.00000    0.01694    1.30134
 54 O     0.00000    0.00050   -1.51126
 55 Ti   -0.00000    0.01412    1.93992
 56 Ti    0.00000   -0.19286   -1.57546
 57 O    -0.83408   -0.02674    0.12918
 58 O     0.83408   -0.02674    0.12918
 59 O    -0.00000    0.07172   -0.72257
 60 O     0.00000   -0.05309    0.25544
 61 Ti   -0.00000    0.01526   -0.53797
 62 Ti   -0.00000    0.10920   -0.62615
 63 O    -0.00307    0.02226    0.16321
 64 O     0.00307    0.02226    0.16321
 65 O     0.00000   -0.14105    0.61477
 66 O     0.00000   -0.35440    0.65410
 67 Ti   -0.00000    0.40060   -0.90274
 68 Ti   -0.00000    2.50223   -1.06712
 69 O    -0.47218   -1.50678    1.08145
 70 O     0.47218   -1.50678    1.08145
 71 O     0.00000   -0.63479    0.38764
 72 N    -0.00000    0.60777    0.53611
 73 N     0.00000   -0.64783   -0.51441
 74 O    -0.00000    0.09927    0.03433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.373868   24.964527    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.304333   25.623887    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.287288   26.302577    ( 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  01:06:50  -3.33   +inf  -610.252585    3      1      
iter:   2  01:08:46  -3.92  -3.33  -610.237843    3      1      
iter:   3  01:10:45  -4.28  -3.40  -610.237149    3      1      
iter:   4  01:12:43  -4.47  -3.62  -610.231036    3      1      
iter:   5  01:14:42  -4.08  -3.78  -610.235361    4      1      
iter:   6  01:16:40  -4.22  -3.83  -610.233684    2      1      
iter:   7  01:18:36  -4.44  -3.90  -610.227154    3      1      
iter:   8  01:20:34  -4.11  -4.08  -610.230009    3      1      
iter:   9  01:22:32  -4.91  -4.10  -610.229486    3      1      
iter:  10  01:24:32  -5.34  -4.29  -610.229053    2      1      
iter:  11  01:26:32  -5.20  -4.36  -610.229039    3      1      
iter:  12  01:28:27  -5.59  -4.42  -610.228924    3      1      
iter:  13  01:30:30  -5.45  -4.48  -610.228583    3      1      
iter:  14  01:32:26  -5.95  -4.54  -610.228442    2      1      
iter:  15  01:34:17  -6.08  -4.57  -610.228448    2      1      
iter:  16  01:36:07  -6.11  -4.83  -610.228468    3      1      
iter:  17  01:37:56  -6.71  -4.93  -610.228464    2      1      
iter:  18  01:39:44  -6.87  -4.93  -610.228469    2      1      
iter:  19  01:41:32  -6.54  -4.90  -610.228468    3      1      
iter:  20  01:43:16  -6.97  -5.14  -610.228477    2      1      
iter:  21  01:45:03  -6.86  -5.08  -610.228502    2      1      
iter:  22  01:46:45  -7.24  -5.05  -610.228490    2      1      
iter:  23  01:48:28  -7.05  -5.06  -610.228500    2      1      
iter:  24  01:50:07  -7.01  -5.14  -610.228486    2      1      
iter:  25  01:51:40  -6.95  -5.35  -610.228480    2      1      
iter:  26  01:53:08  -7.43  -5.43  -610.228489    2      1      

Converged after 26 iterations.

Dipole moment: (-53.287493, -62.621988, 1.043193) |e|*Ang

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

Kinetic:       +655.055525
Potential:     -808.073047
External:        +0.000000
XC:            -487.858327
Entropy (-ST):   -0.387772
Local:          +30.841245
--------------------------
Free energy:   -610.422375
Extrapolated:  -610.228489

Fermi level: -5.57709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97608    0.21819
  0   297     -5.55513    0.09896
  0   298     -5.44520    0.04689
  0   299     -5.43259    0.04239

  1   296     -6.00372    0.43829
  1   297     -5.61235    0.26099
  1   298     -5.43954    0.08966
  1   299     -5.43912    0.08935



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25704
  1 Ti    0.00000   -0.04956   -3.65505
  2 Ti    0.00000   -0.00357    2.98366
  3 O    -2.48388    0.00352   -0.94031
  4 O     2.48388    0.00352   -0.94031
  5 O    -0.00000    0.00221    1.45163
  6 O    -0.00000    0.01297   -1.51130
  7 Ti   -0.00000    0.02172    1.96207
  8 Ti   -0.00000    0.00068   -1.44650
  9 O    -0.84899    0.06540    0.17792
 10 O     0.84899    0.06540    0.17792
 11 O     0.00000   -0.01211   -0.83866
 12 O     0.00000   -0.08083    0.12083
 13 Ti   -0.00000    0.45494   -0.00828
 14 Ti   -0.00000    0.05244   -0.60338
 15 O    -0.03928   -0.10239    0.06061
 16 O     0.03928   -0.10239    0.06061
 17 O     0.00000   -0.07652   -1.29840
 18 O    -0.00000    0.03967    0.72466
 19 Ti   -0.00000    0.25671   -0.77264
 20 Ru    0.00000   -1.04415    0.08160
 21 O     0.38276   -0.84002    0.14414
 22 O    -0.38276   -0.84002    0.14414
 23 O    -0.00000    0.29615    0.21697
 24 O     0.00000   -0.01039    2.24698
 25 Ti   -0.00000    0.02280   -3.67050
 26 Ti   -0.00000    0.00542    2.98410
 27 O    -2.48129   -0.00088   -0.93872
 28 O     2.48129   -0.00088   -0.93872
 29 O     0.00000   -0.00945    1.37698
 30 O     0.00000   -0.00868   -1.50603
 31 Ti    0.00000   -0.03623    1.96757
 32 Ti   -0.00000    0.18515   -1.68845
 33 O    -0.90229   -0.00993    0.22935
 34 O     0.90229   -0.00993    0.22935
 35 O     0.00000   -0.00663   -0.72738
 36 O    -0.00000    0.03439    0.23382
 37 Ti    0.00000   -0.44126    0.02960
 38 Ti    0.00000   -0.10324   -0.60694
 39 O    -0.10117    0.09124    0.04598
 40 O     0.10117    0.09124    0.04598
 41 O    -0.00000    0.14182    0.45164
 42 O    -0.00000    0.11718    0.58688
 43 Ti    0.00000   -0.54049   -0.92106
 44 Ti    0.00000   -0.80525   -2.83411
 45 O    -0.24270    2.13078    0.99012
 46 O     0.24270    2.13078    0.99012
 47 O    -0.00000    0.32703    0.89233
 48 O    -0.00000    0.00524    2.24179
 49 Ti   -0.00000    0.02564   -3.62089
 50 Ti    0.00000   -0.00180    2.98920
 51 O    -2.48562   -0.00240   -0.94091
 52 O     2.48562   -0.00240   -0.94091
 53 O    -0.00000    0.01695    1.30149
 54 O    -0.00000    0.00051   -1.51117
 55 Ti   -0.00000    0.01412    1.94013
 56 Ti    0.00000   -0.19283   -1.57542
 57 O    -0.83403   -0.02675    0.12921
 58 O     0.83403   -0.02675    0.12921
 59 O    -0.00000    0.07173   -0.72238
 60 O     0.00000   -0.05312    0.25553
 61 Ti   -0.00000    0.01530   -0.53778
 62 Ti   -0.00000    0.10935   -0.62601
 63 O    -0.00308    0.02222    0.16319
 64 O     0.00308    0.02222    0.16319
 65 O     0.00000   -0.14110    0.61500
 66 O     0.00000   -0.35426    0.65433
 67 Ti   -0.00000    0.40026   -0.90267
 68 Ti   -0.00000    2.50246   -1.06732
 69 O    -0.47214   -1.50669    1.08056
 70 O     0.47214   -1.50669    1.08056
 71 O     0.00000   -0.63372    0.39011
 72 N    -0.00000    0.05534    0.10084
 73 N     0.00000   -0.12331   -0.08912
 74 O    -0.00000    0.11086    0.02303

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.374540   24.965694    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.303412   25.623019    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.287384   26.303391    ( 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  01:57:48  -3.89   +inf  -610.232160    3      1      
iter:   2  01:59:44  -4.53  -3.98  -610.229475    3      1      
iter:   3  02:01:40  -4.83  -4.08  -610.229499    2      1      
iter:   4  02:03:36  -5.11  -4.17  -610.229105    2      1      
iter:   5  02:05:31  -4.36  -4.22  -610.229244    3      1      
iter:   6  02:07:28  -5.04  -4.39  -610.228222    3      1      
iter:   7  02:09:23  -5.58  -4.52  -610.228452    2      1      
iter:   8  02:11:20  -5.94  -4.62  -610.228601    3      1      
iter:   9  02:13:17  -4.87  -4.69  -610.228316    3      1      
iter:  10  02:15:14  -5.57  -4.69  -610.228395    2      1      
iter:  11  02:17:08  -4.93  -4.74  -610.228417    2      1      
iter:  12  02:18:58  -5.05  -4.64  -610.228500    2      1      
iter:  13  02:20:42  -6.05  -4.89  -610.228384    2      1      
iter:  14  02:22:23  -6.39  -5.13  -610.228414    2      1      
iter:  15  02:24:10  -6.04  -5.21  -610.228430    2      1      
iter:  16  02:25:52  -6.89  -5.36  -610.228422    2      1      
iter:  17  02:27:27  -7.18  -5.39  -610.228403    2      1      
iter:  18  02:29:06  -8.01  -5.36  -610.228419    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287468, -62.605651, 1.039868) |e|*Ang

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

Kinetic:       +655.230261
Potential:     -808.214601
External:        +0.000000
XC:            -487.891084
Entropy (-ST):   -0.387796
Local:          +30.840902
--------------------------
Free energy:   -610.422317
Extrapolated:  -610.228419

Fermi level: -5.58024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97908    0.21818
  0   297     -5.55830    0.09897
  0   298     -5.44840    0.04691
  0   299     -5.43568    0.04237

  1   296     -6.00674    0.43829
  1   297     -5.61552    0.26102
  1   298     -5.44262    0.08961
  1   299     -5.44231    0.08939



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25772
  1 Ti    0.00000   -0.04955   -3.65439
  2 Ti    0.00000   -0.00357    2.98405
  3 O    -2.48374    0.00352   -0.94031
  4 O     2.48374    0.00352   -0.94031
  5 O    -0.00000    0.00221    1.45125
  6 O    -0.00000    0.01297   -1.51145
  7 Ti   -0.00000    0.02171    1.96170
  8 Ti   -0.00000    0.00067   -1.44694
  9 O    -0.84903    0.06539    0.17782
 10 O     0.84903    0.06539    0.17782
 11 O     0.00000   -0.01211   -0.83868
 12 O     0.00000   -0.08085    0.12076
 13 Ti   -0.00000    0.45480   -0.00871
 14 Ti   -0.00000    0.05247   -0.60378
 15 O    -0.03935   -0.10243    0.06065
 16 O     0.03935   -0.10243    0.06065
 17 O     0.00000   -0.07657   -1.29876
 18 O    -0.00000    0.03961    0.72506
 19 Ti   -0.00000    0.25674   -0.77441
 20 Ru    0.00000   -1.04317    0.08021
 21 O     0.38306   -0.84034    0.14429
 22 O    -0.38306   -0.84034    0.14429
 23 O    -0.00000    0.29600    0.21522
 24 O     0.00000   -0.01038    2.24766
 25 Ti   -0.00000    0.02279   -3.66984
 26 Ti   -0.00000    0.00542    2.98448
 27 O    -2.48116   -0.00088   -0.93872
 28 O     2.48116   -0.00088   -0.93872
 29 O     0.00000   -0.00944    1.37659
 30 O     0.00000   -0.00868   -1.50618
 31 Ti    0.00000   -0.03624    1.96720
 32 Ti   -0.00000    0.18516   -1.68887
 33 O    -0.90233   -0.00994    0.22926
 34 O     0.90233   -0.00994    0.22926
 35 O     0.00000   -0.00663   -0.72738
 36 O    -0.00000    0.03440    0.23383
 37 Ti    0.00000   -0.44109    0.02924
 38 Ti    0.00000   -0.10322   -0.60723
 39 O    -0.10125    0.09128    0.04603
 40 O     0.10125    0.09128    0.04603
 41 O    -0.00000    0.14187    0.45198
 42 O    -0.00000    0.11722    0.58712
 43 Ti    0.00000   -0.53982   -0.92186
 44 Ti    0.00000   -0.80531   -2.83561
 45 O    -0.24267    2.13086    0.98998
 46 O     0.24267    2.13086    0.98998
 47 O    -0.00000    0.32723    0.89103
 48 O    -0.00000    0.00525    2.24246
 49 Ti   -0.00000    0.02564   -3.62023
 50 Ti    0.00000   -0.00180    2.98959
 51 O    -2.48549   -0.00240   -0.94091
 52 O     2.48549   -0.00240   -0.94091
 53 O    -0.00000    0.01695    1.30110
 54 O    -0.00000    0.00051   -1.51131
 55 Ti   -0.00000    0.01413    1.93978
 56 Ti    0.00000   -0.19283   -1.57583
 57 O    -0.83408   -0.02675    0.12912
 58 O     0.83408   -0.02675    0.12912
 59 O    -0.00000    0.07173   -0.72238
 60 O     0.00000   -0.05310    0.25551
 61 Ti   -0.00000    0.01528   -0.53807
 62 Ti   -0.00000    0.10929   -0.62636
 63 O    -0.00311    0.02222    0.16326
 64 O     0.00311    0.02222    0.16326
 65 O     0.00000   -0.14116    0.61523
 66 O     0.00000   -0.35431    0.65463
 67 Ti   -0.00000    0.39956   -0.90341
 68 Ti   -0.00000    2.50205   -1.06821
 69 O    -0.47208   -1.50662    1.08079
 70 O     0.47208   -1.50662    1.08079
 71 O     0.00000   -0.63360    0.38893
 72 N     0.00000   -0.16000   -0.06895
 73 N    -0.00000    0.19267    0.13972
 74 O    -0.00000    0.01148   -0.04930

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.375194   24.968190    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.303318   25.622311    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.287375   26.307289    ( 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  02:49:12  -3.47   +inf  -610.229078    2      1      
iter:   2  02:51:08  -4.05  -4.09  -610.228751    3      1      
iter:   3  02:53:06  -4.25  -4.12  -610.228785    2      1      
iter:   4  02:55:05  -3.91  -4.11  -610.228964    2      1      
iter:   5  02:57:05  -4.82  -4.07  -610.228390    3      1      
iter:   6  02:59:02  -3.56  -4.11  -610.227462    3      1      
iter:   7  03:01:01  -4.27  -4.26  -610.227431    3      1      
iter:   8  03:02:58  -3.17  -4.39  -610.229113    3      1      
iter:   9  03:04:55  -4.06  -4.04  -610.228510    3      1      
iter:  10  03:06:52  -3.71  -4.07  -610.226922    3      1      
iter:  11  03:08:53  -3.85  -4.51  -610.227008    3      1      
iter:  12  03:10:49  -4.58  -4.72  -610.227189    3      1      
iter:  13  03:12:47  -4.91  -4.83  -610.227250    2      1      
iter:  14  03:14:46  -4.91  -4.95  -610.227263    2      1      
iter:  15  03:16:36  -4.45  -4.96  -610.227328    2      1      
iter:  16  03:18:29  -5.26  -4.74  -610.227319    2      1      
iter:  17  03:20:20  -5.51  -4.77  -610.227231    2      1      
iter:  18  03:22:11  -5.74  -4.96  -610.227257    2      1      
iter:  19  03:24:01  -6.42  -5.05  -610.227250    2      1      
iter:  20  03:25:50  -5.90  -5.08  -610.227247    2      1      
iter:  21  03:27:25  -5.09  -5.14  -610.227278    2      1      
iter:  22  03:29:01  -5.81  -4.98  -610.227282    2      1      
iter:  23  03:30:36  -6.11  -4.99  -610.227220    2      1      
iter:  24  03:32:17  -5.43  -5.10  -610.227252    2      1      
iter:  25  03:33:58  -5.48  -5.28  -610.227251    2      1      
iter:  26  03:35:41  -5.39  -5.20  -610.227267    3      1      
iter:  27  03:37:26  -6.35  -5.17  -610.227260    2      1      
iter:  28  03:39:00  -6.97  -5.26  -610.227261    2      1      
iter:  29  03:40:39  -7.44  -5.27  -610.227268    2      1      

Converged after 29 iterations.

Dipole moment: (-53.287484, -62.587299, 1.034962) |e|*Ang

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

Kinetic:       +655.313151
Potential:     -808.285670
External:        +0.000000
XC:            -487.901388
Entropy (-ST):   -0.387800
Local:          +30.840538
--------------------------
Free energy:   -610.421168
Extrapolated:  -610.227268

Fermi level: -5.58505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98375    0.21817
  0   297     -5.56314    0.09899
  0   298     -5.45325    0.04692
  0   299     -5.44042    0.04235

  1   296     -6.01139    0.43828
  1   297     -5.62038    0.26107
  1   298     -5.44732    0.08953
  1   299     -5.44715    0.08941



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25765
  1 Ti    0.00000   -0.04956   -3.65506
  2 Ti    0.00000   -0.00357    2.98328
  3 O    -2.48369    0.00352   -0.94023
  4 O     2.48369    0.00352   -0.94023
  5 O    -0.00000    0.00221    1.45153
  6 O    -0.00000    0.01297   -1.51120
  7 Ti   -0.00000    0.02170    1.96152
  8 Ti   -0.00000    0.00068   -1.44702
  9 O    -0.84903    0.06539    0.17785
 10 O     0.84903    0.06539    0.17785
 11 O     0.00000   -0.01211   -0.83876
 12 O     0.00000   -0.08081    0.12073
 13 Ti   -0.00000    0.45502   -0.00857
 14 Ti   -0.00000    0.05245   -0.60391
 15 O    -0.03933   -0.10244    0.06057
 16 O     0.03933   -0.10244    0.06057
 17 O     0.00000   -0.07669   -1.29943
 18 O    -0.00000    0.03957    0.72469
 19 Ti   -0.00000    0.25660   -0.77354
 20 Ru    0.00000   -1.04256    0.08104
 21 O     0.38311   -0.84057    0.14506
 22 O    -0.38311   -0.84057    0.14506
 23 O    -0.00000    0.29548    0.21668
 24 O     0.00000   -0.01038    2.24759
 25 Ti   -0.00000    0.02280   -3.67051
 26 Ti   -0.00000    0.00542    2.98371
 27 O    -2.48111   -0.00088   -0.93864
 28 O     2.48111   -0.00088   -0.93864
 29 O     0.00000   -0.00944    1.37687
 30 O     0.00000   -0.00868   -1.50592
 31 Ti    0.00000   -0.03622    1.96703
 32 Ti   -0.00000    0.18516   -1.68895
 33 O    -0.90233   -0.00993    0.22929
 34 O     0.90233   -0.00993    0.22929
 35 O     0.00000   -0.00663   -0.72745
 36 O    -0.00000    0.03446    0.23380
 37 Ti    0.00000   -0.44139    0.02929
 38 Ti    0.00000   -0.10323   -0.60739
 39 O    -0.10124    0.09130    0.04594
 40 O     0.10124    0.09130    0.04594
 41 O    -0.00000    0.14188    0.45182
 42 O    -0.00000    0.11727    0.58669
 43 Ti    0.00000   -0.53938   -0.92050
 44 Ti    0.00000   -0.80558   -2.83162
 45 O    -0.24275    2.13087    0.98999
 46 O     0.24275    2.13087    0.98999
 47 O    -0.00000    0.32724    0.89082
 48 O    -0.00000    0.00525    2.24238
 49 Ti   -0.00000    0.02564   -3.62090
 50 Ti    0.00000   -0.00180    2.98882
 51 O    -2.48543   -0.00240   -0.94083
 52 O     2.48543   -0.00240   -0.94083
 53 O    -0.00000    0.01695    1.30139
 54 O    -0.00000    0.00051   -1.51106
 55 Ti   -0.00000    0.01412    1.93961
 56 Ti    0.00000   -0.19285   -1.57592
 57 O    -0.83408   -0.02675    0.12916
 58 O     0.83408   -0.02675    0.12916
 59 O    -0.00000    0.07172   -0.72247
 60 O     0.00000   -0.05317    0.25550
 61 Ti   -0.00000    0.01535   -0.53818
 62 Ti   -0.00000    0.10933   -0.62646
 63 O    -0.00309    0.02222    0.16319
 64 O     0.00309    0.02222    0.16319
 65 O     0.00000   -0.14116    0.61503
 66 O     0.00000   -0.35431    0.65424
 67 Ti   -0.00000    0.39920   -0.90235
 68 Ti   -0.00000    2.50176   -1.06787
 69 O    -0.47218   -1.50658    1.08074
 70 O     0.47218   -1.50658    1.08074
 71 O     0.00000   -0.63324    0.39026
 72 N     0.00000   -0.33984   -0.22067
 73 N    -0.00000    0.52258    0.42138
 74 O     0.00000   -0.13579   -0.15712

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.375765   24.974640    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.303632   25.623721    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.286173   26.317887    ( 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  03:51:18  -2.94   +inf  -610.225443    3      1      
iter:   2  03:53:18  -3.46  -3.87  -610.227365    3      1      
iter:   3  03:55:17  -3.70  -3.86  -610.226844    2      1      
iter:   4  03:57:18  -2.94  -3.94  -610.231569    3      1      
iter:   5  03:59:20  -3.23  -3.80  -610.222622    3      1      
iter:   6  04:01:20  -3.64  -4.22  -610.223149    2      1      
iter:   7  04:03:17  -3.52  -4.29  -610.223256    2      1      
iter:   8  04:05:16  -3.87  -4.37  -610.223472    2      1      
iter:   9  04:07:13  -2.92  -4.34  -610.225879    3      1      
iter:  10  04:09:12  -3.07  -4.03  -610.227490    3      1      
iter:  11  04:11:09  -3.74  -3.92  -610.226495    3      1      
iter:  12  04:13:08  -4.09  -3.95  -610.223989    3      1      
iter:  13  04:15:07  -3.35  -4.18  -610.223335    3      1      
iter:  14  04:17:07  -4.08  -4.57  -610.223575    2      1      
iter:  15  04:19:06  -4.97  -4.62  -610.223617    3      1      
iter:  16  04:21:02  -4.81  -4.61  -610.223533    2      1      
iter:  17  04:22:53  -4.11  -4.69  -610.223612    3      1      
iter:  18  04:24:49  -4.97  -4.81  -610.223590    2      1      
iter:  19  04:26:37  -4.66  -4.90  -610.223604    3      1      
iter:  20  04:28:21  -4.81  -4.67  -610.223752    2      1      
iter:  21  04:30:09  -5.13  -4.59  -610.223509    3      1      
iter:  22  04:31:50  -5.70  -4.79  -610.223565    2      1      
iter:  23  04:33:39  -4.97  -4.96  -610.223561    2      1      
iter:  24  04:35:20  -4.86  -5.38  -610.223602    2      1      
iter:  25  04:36:53  -5.78  -5.34  -610.223576    2      1      
iter:  26  04:38:33  -5.39  -5.42  -610.223591    2      1      
iter:  27  04:40:15  -5.92  -5.18  -610.223567    2      1      
iter:  28  04:41:45  -6.79  -5.60  -610.223566    2      1      
iter:  29  04:43:12  -6.25  -5.60  -610.223573    2      1      
iter:  30  04:44:47  -7.31  -5.46  -610.223589    2      1      
iter:  31  04:46:25  -6.33  -5.53  -610.223569    2      1      
iter:  32  04:48:06  -6.89  -5.74  -610.223578    2      1      
iter:  33  04:49:45  -6.33  -5.84  -610.223584    2      1      
iter:  34  04:51:12  -5.85  -5.53  -610.223580    2      1      
iter:  35  04:52:36  -6.93  -5.86  -610.223578    2      1      
iter:  36  04:53:54  -7.47  -5.94  -610.223579    2      1      

Converged after 36 iterations.

Dipole moment: (-53.287487, -62.568602, 1.028520) |e|*Ang

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

Kinetic:       +655.379989
Potential:     -808.348307
External:        +0.000000
XC:            -487.902651
Entropy (-ST):   -0.387875
Local:          +30.841328
--------------------------
Free energy:   -610.417516
Extrapolated:  -610.223579

Fermi level: -5.59125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98965    0.21816
  0   297     -5.56938    0.09901
  0   298     -5.45949    0.04694
  0   299     -5.44662    0.04235

  1   296     -6.01731    0.43826
  1   297     -5.62662    0.26111
  1   298     -5.45348    0.08950
  1   299     -5.45339    0.08943



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25790
  1 Ti    0.00000   -0.04955   -3.65476
  2 Ti    0.00000   -0.00357    2.98338
  3 O    -2.48367    0.00352   -0.94005
  4 O     2.48367    0.00352   -0.94005
  5 O    -0.00000    0.00221    1.45165
  6 O    -0.00000    0.01297   -1.51112
  7 Ti   -0.00000    0.02171    1.96142
  8 Ti   -0.00000    0.00067   -1.44720
  9 O    -0.84902    0.06539    0.17790
 10 O     0.84902    0.06539    0.17790
 11 O     0.00000   -0.01211   -0.83858
 12 O     0.00000   -0.08084    0.12085
 13 Ti   -0.00000    0.45506   -0.00892
 14 Ti   -0.00000    0.05248   -0.60444
 15 O    -0.03935   -0.10245    0.06065
 16 O     0.03935   -0.10245    0.06065
 17 O     0.00000   -0.07684   -1.29929
 18 O    -0.00000    0.03943    0.72504
 19 Ti   -0.00000    0.25675   -0.77508
 20 Ru    0.00000   -1.04119    0.07937
 21 O     0.38303   -0.84065    0.14578
 22 O    -0.38303   -0.84065    0.14578
 23 O    -0.00000    0.29503    0.21640
 24 O     0.00000   -0.01038    2.24783
 25 Ti   -0.00000    0.02278   -3.67022
 26 Ti   -0.00000    0.00541    2.98381
 27 O    -2.48109   -0.00088   -0.93846
 28 O     2.48109   -0.00088   -0.93846
 29 O     0.00000   -0.00944    1.37700
 30 O     0.00000   -0.00867   -1.50585
 31 Ti    0.00000   -0.03623    1.96692
 32 Ti   -0.00000    0.18515   -1.68915
 33 O    -0.90232   -0.00993    0.22934
 34 O     0.90232   -0.00993    0.22934
 35 O     0.00000   -0.00663   -0.72728
 36 O    -0.00000    0.03445    0.23398
 37 Ti    0.00000   -0.44138    0.02901
 38 Ti    0.00000   -0.10325   -0.60782
 39 O    -0.10125    0.09128    0.04601
 40 O     0.10125    0.09128    0.04601
 41 O    -0.00000    0.14189    0.45206
 42 O    -0.00000    0.11725    0.58696
 43 Ti    0.00000   -0.53856   -0.92133
 44 Ti    0.00000   -0.80595   -2.83262
 45 O    -0.24300    2.13070    0.98977
 46 O     0.24300    2.13070    0.98977
 47 O    -0.00000    0.32732    0.88992
 48 O    -0.00000    0.00525    2.24263
 49 Ti   -0.00000    0.02564   -3.62061
 50 Ti    0.00000   -0.00180    2.98892
 51 O    -2.48542   -0.00240   -0.94065
 52 O     2.48542   -0.00240   -0.94065
 53 O    -0.00000    0.01695    1.30151
 54 O    -0.00000    0.00051   -1.51098
 55 Ti   -0.00000    0.01412    1.93950
 56 Ti    0.00000   -0.19283   -1.57611
 57 O    -0.83407   -0.02675    0.12920
 58 O     0.83407   -0.02675    0.12920
 59 O    -0.00000    0.07173   -0.72228
 60 O     0.00000   -0.05313    0.25565
 61 Ti   -0.00000    0.01525   -0.53857
 62 Ti   -0.00000    0.10934   -0.62699
 63 O    -0.00307    0.02224    0.16324
 64 O     0.00307    0.02224    0.16324
 65 O     0.00000   -0.14112    0.61543
 66 O     0.00000   -0.35426    0.65456
 67 Ti   -0.00000    0.39823   -0.90330
 68 Ti   -0.00000    2.50131   -1.06921
 69 O    -0.47220   -1.50643    1.08045
 70 O     0.47220   -1.50643    1.08045
 71 O     0.00000   -0.63280    0.39026
 72 N     0.00000   -0.57331   -0.40448
 73 N    -0.00000    0.97436    0.82065
 74 O     0.00000   -0.36592   -0.35773

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.376056   24.980798    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.304477   25.627326    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.284201   26.328672    ( 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  04:58:26  -3.23   +inf  -610.220006    3      1      
iter:   2  05:00:22  -3.77  -3.97  -610.222762    3      1      
iter:   3  05:02:21  -4.06  -4.00  -610.222336    2      1      
iter:   4  05:04:18  -3.57  -4.10  -610.222952    3      1      
iter:   5  05:06:17  -3.68  -3.97  -610.221338    3      1      
iter:   6  05:08:16  -3.95  -4.35  -610.221284    2      1      
iter:   7  05:10:17  -4.00  -4.42  -610.221469    2      1      
iter:   8  05:12:17  -3.79  -4.42  -610.221336    3      1      
iter:   9  05:14:16  -3.43  -4.41  -610.222134    3      1      
iter:  10  05:16:13  -4.44  -4.21  -610.221792    3      1      
iter:  11  05:18:10  -4.36  -4.28  -610.221806    2      1      
iter:  12  05:20:07  -5.33  -4.21  -610.221850    3      1      
iter:  13  05:22:05  -3.83  -4.22  -610.223135    3      1      
iter:  14  05:24:04  -4.74  -4.03  -610.222513    3      1      
iter:  15  05:26:04  -4.95  -4.04  -610.222797    2      1      
iter:  16  05:28:07  -3.49  -4.02  -610.221748    3      1      
iter:  17  05:29:54  -4.01  -4.30  -610.221336    2      1      
iter:  18  05:31:39  -4.73  -4.44  -610.221289    3      1      
iter:  19  05:33:26  -5.28  -4.70  -610.221336    2      1      
iter:  20  05:35:12  -4.30  -4.74  -610.221467    3      1      
iter:  21  05:37:00  -5.37  -4.89  -610.221350    3      1      
iter:  22  05:38:48  -5.82  -4.93  -610.221438    2      1      
iter:  23  05:40:27  -5.55  -4.94  -610.221393    2      1      
iter:  24  05:42:06  -5.43  -4.98  -610.221407    2      1      
iter:  25  05:43:45  -6.37  -5.18  -610.221403    2      1      
iter:  26  05:45:16  -6.87  -5.25  -610.221400    2      1      
iter:  27  05:46:46  -5.90  -5.34  -610.221428    2      1      
iter:  28  05:48:12  -6.81  -5.39  -610.221393    2      1      
iter:  29  05:49:43  -7.28  -5.47  -610.221408    2      1      
iter:  30  05:51:09  -7.22  -5.44  -610.221416    2      1      
iter:  31  05:52:35  -6.77  -5.45  -610.221402    2      1      
iter:  32  05:54:00  -7.99  -5.56  -610.221402    2      1      

Converged after 32 iterations.

Dipole moment: (-53.287484, -62.557125, 1.024872) |e|*Ang

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

Kinetic:       +655.347127
Potential:     -808.326476
External:        +0.000000
XC:            -487.889212
Entropy (-ST):   -0.387912
Local:          +30.841115
--------------------------
Free energy:   -610.415358
Extrapolated:  -610.221402

Fermi level: -5.59478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99302    0.21816
  0   297     -5.57291    0.09901
  0   298     -5.46304    0.04694
  0   299     -5.45016    0.04235

  1   296     -6.02067    0.43825
  1   297     -5.63016    0.26113
  1   298     -5.45698    0.08948
  1   299     -5.45693    0.08944



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25790
  1 Ti    0.00000   -0.04955   -3.65490
  2 Ti    0.00000   -0.00357    2.98322
  3 O    -2.48367    0.00352   -0.93996
  4 O     2.48367    0.00352   -0.93996
  5 O    -0.00000    0.00221    1.45188
  6 O    -0.00000    0.01297   -1.51099
  7 Ti   -0.00000    0.02173    1.96130
  8 Ti   -0.00000    0.00068   -1.44719
  9 O    -0.84902    0.06539    0.17793
 10 O     0.84902    0.06539    0.17793
 11 O     0.00000   -0.01212   -0.83862
 12 O     0.00000   -0.08086    0.12087
 13 Ti   -0.00000    0.45503   -0.00902
 14 Ti   -0.00000    0.05253   -0.60463
 15 O    -0.03933   -0.10249    0.06062
 16 O     0.03933   -0.10249    0.06062
 17 O     0.00000   -0.07698   -1.29944
 18 O    -0.00000    0.03923    0.72476
 19 Ti   -0.00000    0.25676   -0.77526
 20 Ru    0.00000   -1.04083    0.07945
 21 O     0.38291   -0.84083    0.14632
 22 O    -0.38291   -0.84083    0.14632
 23 O    -0.00000    0.29484    0.21594
 24 O     0.00000   -0.01038    2.24783
 25 Ti   -0.00000    0.02278   -3.67035
 26 Ti   -0.00000    0.00541    2.98364
 27 O    -2.48109   -0.00088   -0.93837
 28 O     2.48109   -0.00088   -0.93837
 29 O     0.00000   -0.00944    1.37723
 30 O     0.00000   -0.00867   -1.50573
 31 Ti    0.00000   -0.03624    1.96682
 32 Ti   -0.00000    0.18513   -1.68914
 33 O    -0.90232   -0.00993    0.22937
 34 O     0.90232   -0.00993    0.22937
 35 O     0.00000   -0.00663   -0.72730
 36 O    -0.00000    0.03446    0.23410
 37 Ti    0.00000   -0.44107    0.02905
 38 Ti    0.00000   -0.10324   -0.60790
 39 O    -0.10124    0.09131    0.04594
 40 O     0.10124    0.09131    0.04594
 41 O    -0.00000    0.14193    0.45232
 42 O    -0.00000    0.11743    0.58658
 43 Ti    0.00000   -0.53850   -0.92161
 44 Ti    0.00000   -0.80595   -2.83271
 45 O    -0.24298    2.13062    0.98959
 46 O     0.24298    2.13062    0.98959
 47 O    -0.00000    0.32747    0.88941
 48 O    -0.00000    0.00525    2.24263
 49 Ti   -0.00000    0.02564   -3.62075
 50 Ti    0.00000   -0.00179    2.98875
 51 O    -2.48541   -0.00240   -0.94056
 52 O     2.48541   -0.00240   -0.94056
 53 O    -0.00000    0.01694    1.30175
 54 O    -0.00000    0.00051   -1.51086
 55 Ti   -0.00000    0.01412    1.93940
 56 Ti    0.00000   -0.19281   -1.57609
 57 O    -0.83406   -0.02675    0.12923
 58 O     0.83406   -0.02675    0.12923
 59 O    -0.00000    0.07173   -0.72229
 60 O     0.00000   -0.05312    0.25571
 61 Ti   -0.00000    0.01491   -0.53845
 62 Ti   -0.00000    0.10928   -0.62717
 63 O    -0.00302    0.02225    0.16320
 64 O     0.00302    0.02225    0.16320
 65 O     0.00000   -0.14112    0.61549
 66 O     0.00000   -0.35428    0.65433
 67 Ti   -0.00000    0.39822   -0.90354
 68 Ti   -0.00000    2.50108   -1.06963
 69 O    -0.47227   -1.50625    1.08040
 70 O     0.47227   -1.50625    1.08040
 71 O     0.00000   -0.63268    0.39052
 72 N     0.00000   -0.66112   -0.44070
 73 N    -0.00000    1.12855    0.98921
 74 O     0.00000   -0.44741   -0.44240

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.376164   24.987014    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.305060   25.631479    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.282008   26.339538    ( 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  05:58:27  -3.25   +inf  -610.217453    3      1      
iter:   2  06:00:17  -3.81  -3.94  -610.220678    3      1      
iter:   3  06:02:05  -4.12  -3.97  -610.219999    2      1      
iter:   4  06:03:53  -3.67  -4.12  -610.220441    3      1      
iter:   5  06:05:40  -3.81  -3.98  -610.219280    3      1      
iter:   6  06:07:29  -3.91  -4.33  -610.219160    3      1      
iter:   7  06:09:18  -4.11  -4.41  -610.219299    2      1      
iter:   8  06:11:08  -4.02  -4.43  -610.219170    2      1      
iter:   9  06:12:55  -3.77  -4.42  -610.219533    3      1      
iter:  10  06:14:44  -4.46  -4.29  -610.219467    2      1      
iter:  11  06:16:35  -4.70  -4.32  -610.219476    2      1      
iter:  12  06:18:23  -5.06  -4.29  -610.219241    3      1      
iter:  13  06:20:12  -5.86  -4.49  -610.219394    2      1      
iter:  14  06:21:59  -5.74  -4.49  -610.219370    2      1      
iter:  15  06:23:46  -5.04  -4.38  -610.219240    2      1      
iter:  16  06:25:38  -4.77  -4.60  -610.219279    2      1      
iter:  17  06:27:19  -4.70  -4.80  -610.219176    2      1      
iter:  18  06:29:00  -5.44  -4.94  -610.219212    2      1      
iter:  19  06:30:30  -6.12  -5.05  -610.219223    2      1      
iter:  20  06:32:01  -6.44  -5.14  -610.219266    2      1      
iter:  21  06:33:30  -6.88  -5.20  -610.219260    2      1      
iter:  22  06:35:00  -6.51  -5.36  -610.219251    2      1      
iter:  23  06:36:33  -6.43  -5.27  -610.219246    2      1      
iter:  24  06:38:01  -6.64  -5.40  -610.219234    2      1      
iter:  25  06:39:32  -7.74  -5.61  -610.219264    2      1      

Converged after 25 iterations.

Dipole moment: (-53.287489, -62.550780, 1.021876) |e|*Ang

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

Kinetic:       +655.310464
Potential:     -808.302228
External:        +0.000000
XC:            -487.874540
Entropy (-ST):   -0.387912
Local:          +30.840996
--------------------------
Free energy:   -610.413220
Extrapolated:  -610.219264

Fermi level: -5.59765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99577    0.21815
  0   297     -5.57580    0.09902
  0   298     -5.46594    0.04695
  0   299     -5.45299    0.04234

  1   296     -6.02344    0.43824
  1   297     -5.63305    0.26115
  1   298     -5.45984    0.08947
  1   299     -5.45978    0.08943



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25816
  1 Ti    0.00000   -0.04954   -3.65485
  2 Ti    0.00000   -0.00357    2.98343
  3 O    -2.48346    0.00351   -0.93988
  4 O     2.48346    0.00351   -0.93988
  5 O    -0.00000    0.00222    1.45152
  6 O    -0.00000    0.01297   -1.51107
  7 Ti   -0.00000    0.02172    1.96108
  8 Ti   -0.00000    0.00067   -1.44757
  9 O    -0.84908    0.06539    0.17782
 10 O     0.84908    0.06539    0.17782
 11 O     0.00000   -0.01212   -0.83845
 12 O     0.00000   -0.08087    0.12098
 13 Ti   -0.00000    0.45516   -0.00909
 14 Ti   -0.00000    0.05256   -0.60459
 15 O    -0.03941   -0.10249    0.06067
 16 O     0.03941   -0.10249    0.06067
 17 O     0.00000   -0.07683   -1.30001
 18 O    -0.00000    0.03929    0.72512
 19 Ti   -0.00000    0.25733   -0.77526
 20 Ru    0.00000   -1.03977    0.08022
 21 O     0.38327   -0.84125    0.14645
 22 O    -0.38327   -0.84125    0.14645
 23 O    -0.00000    0.29479    0.21555
 24 O     0.00000   -0.01038    2.24808
 25 Ti   -0.00000    0.02278   -3.67030
 26 Ti   -0.00000    0.00541    2.98387
 27 O    -2.48088   -0.00088   -0.93829
 28 O     2.48088   -0.00088   -0.93829
 29 O     0.00000   -0.00943    1.37687
 30 O     0.00000   -0.00867   -1.50580
 31 Ti    0.00000   -0.03624    1.96659
 32 Ti   -0.00000    0.18515   -1.68952
 33 O    -0.90238   -0.00993    0.22926
 34 O     0.90238   -0.00993    0.22926
 35 O     0.00000   -0.00663   -0.72716
 36 O    -0.00000    0.03451    0.23417
 37 Ti    0.00000   -0.44133    0.02894
 38 Ti    0.00000   -0.10333   -0.60790
 39 O    -0.10133    0.09130    0.04604
 40 O     0.10133    0.09130    0.04604
 41 O    -0.00000    0.14193    0.45238
 42 O    -0.00000    0.11736    0.58700
 43 Ti    0.00000   -0.53826   -0.92115
 44 Ti    0.00000   -0.80593   -2.83291
 45 O    -0.24296    2.13117    0.98912
 46 O     0.24296    2.13117    0.98912
 47 O    -0.00000    0.32748    0.88907
 48 O    -0.00000    0.00525    2.24287
 49 Ti   -0.00000    0.02565   -3.62069
 50 Ti    0.00000   -0.00179    2.98898
 51 O    -2.48520   -0.00240   -0.94047
 52 O     2.48520   -0.00240   -0.94047
 53 O    -0.00000    0.01694    1.30137
 54 O    -0.00000    0.00051   -1.51093
 55 Ti   -0.00000    0.01412    1.93916
 56 Ti    0.00000   -0.19283   -1.57649
 57 O    -0.83412   -0.02675    0.12913
 58 O     0.83412   -0.02675    0.12913
 59 O    -0.00000    0.07173   -0.72214
 60 O     0.00000   -0.05317    0.25577
 61 Ti   -0.00000    0.01508   -0.53861
 62 Ti   -0.00000    0.10933   -0.62717
 63 O    -0.00305    0.02226    0.16325
 64 O     0.00305    0.02226    0.16325
 65 O     0.00000   -0.14112    0.61570
 66 O     0.00000   -0.35426    0.65455
 67 Ti   -0.00000    0.39751   -0.90337
 68 Ti   -0.00000    2.50062   -1.07013
 69 O    -0.47227   -1.50642    1.08042
 70 O     0.47227   -1.50642    1.08042
 71 O     0.00000   -0.63271    0.39030
 72 N     0.00000   -0.74566   -0.52921
 73 N    -0.00000    1.25069    1.13722
 74 O     0.00000   -0.50572   -0.52883

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.374988   24.987993    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.305921   25.635133    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.281291   26.341771    ( 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  06:50:13  -3.87   +inf  -610.218180    3      1      
iter:   2  06:52:02  -4.40  -3.69  -610.225916    3      1      
iter:   3  06:53:51  -4.75  -3.76  -610.223367    2      1      
iter:   4  06:55:39  -5.03  -4.06  -610.223557    2      1      
iter:   5  06:57:29  -4.60  -4.13  -610.223368    3      1      
iter:   6  06:59:19  -5.20  -4.28  -610.223217    2      1      
iter:   7  07:01:09  -4.57  -4.42  -610.223357    3      1      
iter:   8  07:02:56  -4.86  -4.57  -610.223264    2      1      
iter:   9  07:04:43  -5.78  -4.59  -610.223291    3      1      
iter:  10  07:06:32  -5.49  -4.72  -610.223246    2      1      
iter:  11  07:08:21  -6.37  -4.72  -610.223275    2      1      
iter:  12  07:10:11  -5.56  -4.79  -610.223268    2      1      
iter:  13  07:11:50  -6.04  -4.91  -610.223271    2      1      
iter:  14  07:13:31  -5.35  -4.97  -610.223252    2      1      
iter:  15  07:15:08  -5.93  -4.90  -610.223311    2      1      
iter:  16  07:16:46  -5.62  -5.13  -610.223301    2      1      
iter:  17  07:18:17  -6.81  -5.13  -610.223295    2      1      
iter:  18  07:19:46  -6.19  -5.32  -610.223281    2      1      
iter:  19  07:21:15  -6.92  -5.35  -610.223293    2      1      
iter:  20  07:22:47  -6.64  -5.49  -610.223289    2      1      
iter:  21  07:24:11  -7.98  -5.55  -610.223290    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287468, -62.579953, 1.026154) |e|*Ang

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

Kinetic:       +655.055758
Potential:     -808.101947
External:        +0.000000
XC:            -487.824098
Entropy (-ST):   -0.387914
Local:          +30.840953
--------------------------
Free energy:   -610.417247
Extrapolated:  -610.223290

Fermi level: -5.59357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.99184    0.21816
  0   297     -5.57169    0.09900
  0   298     -5.46177    0.04692
  0   299     -5.44903    0.04238

  1   296     -6.01950    0.43825
  1   297     -5.62893    0.26111
  1   298     -5.45586    0.08954
  1   299     -5.45567    0.08941



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25816
  1 Ti    0.00000   -0.04954   -3.65452
  2 Ti    0.00000   -0.00357    2.98350
  3 O    -2.48364    0.00352   -0.93983
  4 O     2.48364    0.00352   -0.93983
  5 O    -0.00000    0.00221    1.45169
  6 O    -0.00000    0.01297   -1.51109
  7 Ti   -0.00000    0.02170    1.96125
  8 Ti   -0.00000    0.00067   -1.44729
  9 O    -0.84902    0.06539    0.17785
 10 O     0.84902    0.06539    0.17785
 11 O     0.00000   -0.01212   -0.83868
 12 O     0.00000   -0.08087    0.12076
 13 Ti   -0.00000    0.45497   -0.00920
 14 Ti   -0.00000    0.05253   -0.60456
 15 O    -0.03929   -0.10248    0.06060
 16 O     0.03929   -0.10248    0.06060
 17 O     0.00000   -0.07684   -1.29900
 18 O    -0.00000    0.03942    0.72473
 19 Ti   -0.00000    0.25740   -0.77528
 20 Ru    0.00000   -1.04057    0.07959
 21 O     0.38282   -0.84098    0.14543
 22 O    -0.38282   -0.84098    0.14543
 23 O    -0.00000    0.29518    0.21469
 24 O     0.00000   -0.01038    2.24809
 25 Ti   -0.00000    0.02278   -3.66997
 26 Ti   -0.00000    0.00541    2.98394
 27 O    -2.48106   -0.00088   -0.93824
 28 O     2.48106   -0.00088   -0.93824
 29 O     0.00000   -0.00944    1.37702
 30 O     0.00000   -0.00868   -1.50582
 31 Ti    0.00000   -0.03622    1.96676
 32 Ti   -0.00000    0.18517   -1.68921
 33 O    -0.90232   -0.00994    0.22930
 34 O     0.90232   -0.00994    0.22930
 35 O     0.00000   -0.00663   -0.72737
 36 O    -0.00000    0.03447    0.23390
 37 Ti    0.00000   -0.44111    0.02885
 38 Ti    0.00000   -0.10324   -0.60790
 39 O    -0.10121    0.09130    0.04597
 40 O     0.10121    0.09130    0.04597
 41 O    -0.00000    0.14187    0.45197
 42 O    -0.00000    0.11731    0.58669
 43 Ti    0.00000   -0.53904   -0.92179
 44 Ti    0.00000   -0.80596   -2.83369
 45 O    -0.24290    2.13106    0.98873
 46 O     0.24290    2.13106    0.98873
 47 O    -0.00000    0.32750    0.88947
 48 O    -0.00000    0.00525    2.24288
 49 Ti   -0.00000    0.02564   -3.62036
 50 Ti    0.00000   -0.00180    2.98904
 51 O    -2.48539   -0.00240   -0.94043
 52 O     2.48539   -0.00240   -0.94043
 53 O    -0.00000    0.01695    1.30155
 54 O    -0.00000    0.00052   -1.51096
 55 Ti   -0.00000    0.01412    1.93935
 56 Ti    0.00000   -0.19285   -1.57618
 57 O    -0.83408   -0.02674    0.12917
 58 O     0.83408   -0.02674    0.12917
 59 O    -0.00000    0.07173   -0.72237
 60 O     0.00000   -0.05313    0.25558
 61 Ti   -0.00000    0.01510   -0.53866
 62 Ti   -0.00000    0.10928   -0.62716
 63 O    -0.00304    0.02225    0.16322
 64 O     0.00304    0.02225    0.16322
 65 O     0.00000   -0.14111    0.61542
 66 O     0.00000   -0.35430    0.65429
 67 Ti   -0.00000    0.39829   -0.90388
 68 Ti   -0.00000    2.50079   -1.07026
 69 O    -0.47229   -1.50647    1.07994
 70 O     0.47229   -1.50647    1.07994
 71 O     0.00000   -0.63319    0.38925
 72 N     0.00000   -0.45135   -0.32494
 73 N    -0.00000    0.85441    0.83887
 74 O     0.00000   -0.40266   -0.45431

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.372396   24.989495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.306226   25.645310    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.279370   26.344261    ( 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  07:28:20  -3.03   +inf  -610.222718    3      1      
iter:   2  07:30:08  -3.55  -3.47  -610.234040    3      1      
iter:   3  07:31:58  -3.87  -3.55  -610.230886    2      1      
iter:   4  07:33:46  -4.10  -3.71  -610.230856    2      1      
iter:   5  07:35:36  -3.58  -3.73  -610.233198    3      1      
iter:   6  07:37:25  -3.50  -3.63  -610.227505    3      1      
iter:   7  07:39:14  -3.76  -4.02  -610.227490    2      1      
iter:   8  07:41:03  -3.68  -4.14  -610.227535    2      1      
iter:   9  07:42:53  -4.24  -4.19  -610.227682    3      1      
iter:  10  07:44:43  -4.44  -4.31  -610.227374    2      1      
iter:  11  07:46:31  -4.70  -4.39  -610.227704    3      1      
iter:  12  07:48:20  -4.91  -4.44  -610.227680    2      1      
iter:  13  07:50:10  -5.34  -4.58  -610.227643    3      1      
iter:  14  07:51:51  -5.67  -4.86  -610.227690    2      1      
iter:  15  07:53:31  -5.97  -4.85  -610.227685    2      1      
iter:  16  07:55:10  -6.12  -4.95  -610.227744    2      1      
iter:  17  07:56:51  -6.20  -4.93  -610.227709    2      1      
iter:  18  07:58:29  -7.06  -5.08  -610.227710    2      1      
iter:  19  08:00:11  -6.91  -5.11  -610.227702    2      1      
iter:  20  08:01:52  -6.76  -5.22  -610.227724    2      1      
iter:  21  08:03:23  -7.11  -5.37  -610.227699    2      1      
iter:  22  08:04:55  -7.47  -5.49  -610.227708    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287478, -62.647906, 1.037094) |e|*Ang

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

Kinetic:       +654.581711
Potential:     -807.714079
External:        +0.000000
XC:            -487.742067
Entropy (-ST):   -0.387869
Local:          +30.840662
--------------------------
Free energy:   -610.421642
Extrapolated:  -610.227708

Fermi level: -5.58309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.98175    0.21817
  0   297     -5.56113    0.09896
  0   298     -5.45113    0.04686
  0   299     -5.43874    0.04245

  1   296     -6.00939    0.43827
  1   297     -5.61836    0.26101
  1   298     -5.44563    0.08972
  1   299     -5.44506    0.08932



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25793
  1 Ti    0.00000   -0.04956   -3.65450
  2 Ti    0.00000   -0.00357    2.98356
  3 O    -2.48359    0.00351   -0.94023
  4 O     2.48359    0.00351   -0.94023
  5 O    -0.00000    0.00221    1.45126
  6 O    -0.00000    0.01297   -1.51132
  7 Ti   -0.00000    0.02180    1.96183
  8 Ti   -0.00000    0.00066   -1.44688
  9 O    -0.84902    0.06540    0.17785
 10 O     0.84902    0.06540    0.17785
 11 O     0.00000   -0.01212   -0.83878
 12 O     0.00000   -0.08086    0.12079
 13 Ti   -0.00000    0.45502   -0.00857
 14 Ti   -0.00000    0.05245   -0.60371
 15 O    -0.03917   -0.10240    0.06065
 16 O     0.03917   -0.10240    0.06065
 17 O     0.00000   -0.07672   -1.29853
 18 O    -0.00000    0.03965    0.72421
 19 Ti   -0.00000    0.25757   -0.77183
 20 Ru    0.00000   -1.04296    0.08304
 21 O     0.38177   -0.84044    0.14642
 22 O    -0.38177   -0.84044    0.14642
 23 O    -0.00000    0.29562    0.21417
 24 O     0.00000   -0.01038    2.24788
 25 Ti   -0.00000    0.02279   -3.66994
 26 Ti   -0.00000    0.00541    2.98397
 27 O    -2.48101   -0.00088   -0.93863
 28 O     2.48101   -0.00088   -0.93863
 29 O     0.00000   -0.00944    1.37659
 30 O     0.00000   -0.00867   -1.50605
 31 Ti    0.00000   -0.03632    1.96731
 32 Ti   -0.00000    0.18506   -1.68888
 33 O    -0.90231   -0.00995    0.22928
 34 O     0.90231   -0.00995    0.22928
 35 O     0.00000   -0.00665   -0.72751
 36 O    -0.00000    0.03437    0.23373
 37 Ti    0.00000   -0.44111    0.02944
 38 Ti    0.00000   -0.10324   -0.60710
 39 O    -0.10109    0.09122    0.04603
 40 O     0.10109    0.09122    0.04603
 41 O    -0.00000    0.14183    0.45156
 42 O    -0.00000    0.11737    0.58637
 43 Ti    0.00000   -0.54114   -0.92100
 44 Ti    0.00000   -0.80541   -2.83402
 45 O    -0.24271    2.13059    0.98970
 46 O     0.24271    2.13059    0.98970
 47 O    -0.00000    0.32748    0.89132
 48 O    -0.00000    0.00524    2.24267
 49 Ti   -0.00000    0.02564   -3.62035
 50 Ti    0.00000   -0.00179    2.98908
 51 O    -2.48533   -0.00240   -0.94083
 52 O     2.48533   -0.00240   -0.94083
 53 O    -0.00000    0.01695    1.30110
 54 O    -0.00000    0.00051   -1.51118
 55 Ti   -0.00000    0.01413    1.93982
 56 Ti    0.00000   -0.19272   -1.57588
 57 O    -0.83405   -0.02674    0.12912
 58 O     0.83405   -0.02674    0.12912
 59 O    -0.00000    0.07174   -0.72249
 60 O     0.00000   -0.05303    0.25548
 61 Ti   -0.00000    0.01510   -0.53780
 62 Ti   -0.00000    0.10934   -0.62624
 63 O    -0.00304    0.02227    0.16327
 64 O     0.00304    0.02227    0.16327
 65 O     0.00000   -0.14104    0.61472
 66 O     0.00000   -0.35435    0.65403
 67 Ti   -0.00000    0.40024   -0.90275
 68 Ti   -0.00000    2.50178   -1.06724
 69 O    -0.47241   -1.50614    1.08103
 70 O     0.47241   -1.50614    1.08103
 71 O     0.00000   -0.63394    0.38919
 72 N    -0.00000    0.17982    0.13490
 73 N     0.00000   -0.08385    0.02894
 74 O     0.00000   -0.10392   -0.19747

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.370881   24.992656    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.305980   25.653065    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.277530   26.348506    ( 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  08:34:49  -3.43   +inf  -610.222575    3      1      
iter:   2  08:36:36  -4.07  -3.78  -610.227753    3      1      
iter:   3  08:38:26  -4.43  -3.86  -610.226610    2      1      
iter:   4  08:40:17  -4.70  -4.03  -610.226764    2      1      
iter:   5  08:42:07  -4.66  -4.07  -610.226344    2      1      
iter:   6  08:43:57  -4.20  -4.27  -610.226367    2      1      
iter:   7  08:45:46  -4.81  -4.37  -610.226457    2      1      
iter:   8  08:47:36  -5.43  -4.45  -610.226172    2      1      
iter:   9  08:49:25  -5.00  -4.48  -610.226430    3      1      
iter:  10  08:51:15  -5.68  -4.60  -610.226320    2      1      
iter:  11  08:53:05  -5.94  -4.75  -610.226347    2      1      
iter:  12  08:54:54  -5.33  -4.75  -610.226352    2      1      
iter:  13  08:56:44  -5.85  -4.86  -610.226351    2      1      
iter:  14  08:58:30  -5.27  -4.97  -610.226382    2      1      
iter:  15  09:00:14  -6.05  -4.91  -610.226381    2      1      
iter:  16  09:01:59  -5.89  -5.19  -610.226351    2      1      
iter:  17  09:03:44  -6.38  -5.28  -610.226386    2      1      
iter:  18  09:05:22  -6.99  -5.29  -610.226356    2      1      
iter:  19  09:06:58  -6.16  -5.45  -610.226380    2      1      
iter:  20  09:08:34  -7.00  -5.38  -610.226366    2      1      
iter:  21  09:10:10  -6.60  -5.59  -610.226367    2      1      
iter:  22  09:11:46  -6.74  -5.69  -610.226377    2      1      
iter:  23  09:13:23  -7.51  -5.51  -610.226374    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287482, -62.687665, 1.043070) |e|*Ang

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

Kinetic:       +654.400146
Potential:     -807.563956
External:        +0.000000
XC:            -487.709501
Entropy (-ST):   -0.387843
Local:          +30.840858
--------------------------
Free energy:   -610.420296
Extrapolated:  -610.226374

Fermi level: -5.57734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97625    0.21818
  0   297     -5.55535    0.09894
  0   298     -5.44530    0.04683
  0   299     -5.43310    0.04248

  1   296     -6.00389    0.43829
  1   297     -5.61256    0.26095
  1   298     -5.44003    0.08983
  1   299     -5.43924    0.08926



Forces in eV/Ang:
  0 O    -0.00000    0.00621    2.25765
  1 Ti    0.00000   -0.04956   -3.65461
  2 Ti    0.00000   -0.00357    2.98384
  3 O    -2.48360    0.00351   -0.94031
  4 O     2.48360    0.00351   -0.94031
  5 O    -0.00000    0.00221    1.45110
  6 O    -0.00000    0.01297   -1.51145
  7 Ti   -0.00000    0.02174    1.96183
  8 Ti   -0.00000    0.00066   -1.44677
  9 O    -0.84904    0.06540    0.17781
 10 O     0.84904    0.06540    0.17781
 11 O     0.00000   -0.01212   -0.83895
 12 O     0.00000   -0.08089    0.12061
 13 Ti   -0.00000    0.45473   -0.00859
 14 Ti   -0.00000    0.05247   -0.60329
 15 O    -0.03914   -0.10241    0.06056
 16 O     0.03914   -0.10241    0.06056
 17 O     0.00000   -0.07663   -1.29755
 18 O    -0.00000    0.03965    0.72401
 19 Ti   -0.00000    0.25803   -0.77077
 20 Ru    0.00000   -1.04362    0.08385
 21 O     0.38167   -0.84006    0.14538
 22 O    -0.38167   -0.84006    0.14538
 23 O    -0.00000    0.29643    0.21384
 24 O     0.00000   -0.01038    2.24759
 25 Ti   -0.00000    0.02280   -3.67005
 26 Ti   -0.00000    0.00541    2.98426
 27 O    -2.48102   -0.00088   -0.93872
 28 O     2.48102   -0.00088   -0.93872
 29 O     0.00000   -0.00944    1.37643
 30 O     0.00000   -0.00868   -1.50619
 31 Ti    0.00000   -0.03626    1.96732
 32 Ti   -0.00000    0.18513   -1.68869
 33 O    -0.90233   -0.00995    0.22924
 34 O     0.90233   -0.00995    0.22924
 35 O     0.00000   -0.00664   -0.72767
 36 O    -0.00000    0.03435    0.23355
 37 Ti    0.00000   -0.44078    0.02943
 38 Ti    0.00000   -0.10318   -0.60679
 39 O    -0.10108    0.09122    0.04593
 40 O     0.10108    0.09122    0.04593
 41 O    -0.00000    0.14179    0.45130
 42 O    -0.00000    0.11744    0.58625
 43 Ti    0.00000   -0.54225   -0.92048
 44 Ti    0.00000   -0.80560   -2.83523
 45 O    -0.24274    2.13073    0.98972
 46 O     0.24274    2.13073    0.98972
 47 O    -0.00000    0.32734    0.89249
 48 O    -0.00000    0.00525    2.24238
 49 Ti   -0.00000    0.02564   -3.62046
 50 Ti    0.00000   -0.00179    2.98937
 51 O    -2.48534   -0.00240   -0.94091
 52 O     2.48534   -0.00240   -0.94091
 53 O    -0.00000    0.01695    1.30095
 54 O    -0.00000    0.00051   -1.51132
 55 Ti   -0.00000    0.01413    1.93988
 56 Ti    0.00000   -0.19280   -1.57570
 57 O    -0.83408   -0.02674    0.12909
 58 O     0.83408   -0.02674    0.12909
 59 O    -0.00000    0.07174   -0.72265
 60 O     0.00000   -0.05302    0.25533
 61 Ti   -0.00000    0.01510   -0.53770
 62 Ti   -0.00000    0.10923   -0.62595
 63 O    -0.00308    0.02227    0.16316
 64 O     0.00308    0.02227    0.16316
 65 O     0.00000   -0.14097    0.61480
 66 O     0.00000   -0.35433    0.65382
 67 Ti   -0.00000    0.40089   -0.90252
 68 Ti   -0.00000    2.50195   -1.06713
 69 O    -0.47234   -1.50645    1.08084
 70 O     0.47234   -1.50645    1.08084
 71 O     0.00000   -0.63456    0.38870
 72 N    -0.00000    0.48581    0.33981
 73 N     0.00000   -0.55485   -0.31154
 74 O    -0.00000    0.04936   -0.05582

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O   N                 
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          Ti    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    0.369723   24.996358    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.304786   25.660435    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.276021   26.352332    ( 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  09:19:47  -3.56   +inf  -610.223164    3      1      
iter:   2  09:21:37  -4.23  -4.10  -610.225145    3      1      
iter:   3  09:23:27  -4.60  -4.19  -610.224964    2      1      
iter:   4  09:25:16  -4.86  -4.27  -610.225006    2      1      
iter:   5  09:27:04  -5.04  -4.27  -610.225439    2      1      
iter:   6  09:28:53  -4.09  -4.29  -610.226047    3      1      
iter:   7  09:30:43  -4.70  -4.12  -610.226148    2      1      
iter:   8  09:32:31  -4.12  -4.12  -610.226129    3      1      
iter:   9  09:34:21  -4.89  -4.04  -610.225000    3      1      
iter:  10  09:36:10  -3.95  -4.09  -610.224561    3      1      
iter:  11  09:37:59  -4.60  -4.21  -610.224918    2      1      
iter:  12  09:39:48  -4.02  -4.30  -610.224687    3      1      
iter:  13  09:41:30  -4.36  -4.68  -610.224880    2      1      
iter:  14  09:43:09  -4.88  -4.74  -610.224968    2      1      
iter:  15  09:44:45  -5.40  -4.79  -610.224912    2      1      
iter:  16  09:46:25  -5.86  -4.87  -610.224898    2      1      
iter:  17  09:48:03  -5.75  -4.99  -610.224866    2      1      
iter:  18  09:49:39  -5.98  -5.00  -610.224932    2      1      
iter:  19  09:51:09  -6.55  -5.07  -610.224893    2      1      
iter:  20  09:52:38  -6.02  -5.12  -610.224879    2      1      
iter:  21  09:54:05  -5.94  -5.28  -610.224912    2      1      
iter:  22  09:55:35  -6.84  -5.40  -610.224908    2      1      
iter:  23  09:57:06  -6.65  -5.46  -610.224892    2      1      
iter:  24  09:58:37  -7.60  -5.48  -610.224911    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287475, -62.720407, 1.047101) |e|*Ang

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

Kinetic:       +654.352419
Potential:     -807.523198
External:        +0.000000
XC:            -487.702270
Entropy (-ST):   -0.387804
Local:          +30.842040
--------------------------
Free energy:   -610.418812
Extrapolated:  -610.224911

Fermi level: -5.57348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.97254    0.21819
  0   297     -5.55147    0.09893
  0   298     -5.44140    0.04682
  0   299     -5.42927    0.04249

  1   296     -6.00019    0.43830
  1   297     -5.60867    0.26092
  1   298     -5.43622    0.08987
  1   299     -5.43534    0.08924


